18507 lines
853 KiB
Plaintext
18507 lines
853 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 08:25:58 2019
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Host name : nazare090.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 2.100
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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 1.05000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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* Character table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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B2g | 1 -1 1 -1 1 -1 1 -1
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B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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* Direct product table
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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B2u | B2u B1g Ag B3u B3g Au B1u B2g
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B1g | B1g B2u B3u Ag Au B3g B2g B1u
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B1u | B1u B2g B3g Au Ag B3u B2u B1g
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||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
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||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
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||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
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||
|
||
N _1 14.003074
|
||
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]
|
||
----------------------------------------------------------------------
|
||
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 1.0500000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 1.111272 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.111272
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 8.646379 0.000000 1.000000 0.000000
|
||
IC 8.646379 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 58449.79 MHz ( 1.949675 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 23.333333333333 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
|
||
-15.700898 -1.359121 -0.479771
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.646007
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.646007
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.693417 -0.815719 -0.228674
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.371393
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.371393
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:25:58 2019
|
||
Host name : nazare090.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
|
||
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -108.644405097 2.65D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011175
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.943114183 4.00D-01 -2.99D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.999128
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.951791222 8.36D-02 -8.68D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.003969
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.952323597 1.51D-02 -5.32D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.003437
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.952342517 1.55D-03 -1.89D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.003533
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.952342704 1.04D-04 -1.87D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.003525
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.952342705 7.87D-06 -5.84D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.003526
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.952342705 8.80D-07 -5.83D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 8 iterations !
|
||
@ Converged SCF energy, gradient: -108.952342704568 8.80D-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 -15.69192692 -1.46153496 -0.62564692 0.80810254 0.88094565
|
||
1.76160460 2.78252680 3.86115301
|
||
|
||
2 B3u -0.60278230 0.87559838 1.86792697
|
||
|
||
3 B2u -0.60278230 0.87559838 1.86792697
|
||
|
||
4 B1g 1.76160460
|
||
|
||
5 B1u -15.68875632 -0.77902211 0.58850767 1.08729520 1.56371034
|
||
2.28935177 3.24320361 4.18847432
|
||
|
||
6 B2g 0.16800662 1.04752809 2.98066728
|
||
|
||
7 B3g 0.16800662 1.04752809 2.98066728
|
||
|
||
8 Au 2.28935177
|
||
|
||
E(LUMO) : 0.16800662 au (symmetry 7)
|
||
- E(HOMO) : -0.60278230 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.77078892 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.029 0.008
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.952342704568
|
||
@ Nuclear repulsion: 23.333333333333
|
||
@ Electronic energy: -132.285676037901
|
||
|
||
@ Final gradient norm: 0.000000880057
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:25:58 2019
|
||
Host name : nazare090.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 0.7071 -0.0075 -0.0121 -0.2921 -0.3099 -0.0000 0.2870
|
||
2 N :s 0.0028 0.6618 0.1981 -1.1256 -1.3614 -0.0000 0.7225
|
||
3 N :s 0.0002 -0.1912 0.2244 1.1472 1.8399 0.0000 -0.9514
|
||
4 N :pz -0.0021 -0.3162 0.6698 0.4818 -0.6275 0.0000 -0.5215
|
||
5 N :pz 0.0014 0.1098 -0.0961 -1.0387 0.7865 -0.0000 0.7871
|
||
6 N :dxx -0.0008 -0.0059 0.0030 -0.0450 -0.0953 0.3276 0.3770
|
||
7 N :dyy -0.0008 -0.0059 0.0030 -0.0450 -0.0953 -0.3276 0.3770
|
||
8 N :dzz -0.0004 0.0184 -0.0181 -0.1097 -0.0962 -0.0000 -0.3256
|
||
|
||
Orbital 8
|
||
1 N :s 0.3242
|
||
2 N :s 2.5351
|
||
3 N :s -0.6245
|
||
4 N :pz -0.1955
|
||
5 N :pz 0.1310
|
||
6 N :dxx -0.4802
|
||
7 N :dyy -0.4802
|
||
8 N :dzz -0.6202
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6279 -0.9539 0.4173
|
||
2 N :px -0.0304 1.0613 -0.2585
|
||
3 N :dxz -0.0471 0.1031 0.5955
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6279 -0.9539 0.4173
|
||
2 N :py -0.0304 1.0613 -0.2585
|
||
3 N :dyz -0.0471 0.1031 0.5955
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.6551
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7078 0.0030 0.0197 -0.2189 -0.6650 -0.0000 -0.1534
|
||
2 N :s 0.0033 0.6567 -0.3571 -0.5965 -2.7082 -0.0000 -0.6980
|
||
3 N :s -0.0017 0.0563 -3.4350 1.8881 8.0477 0.0000 -2.4617
|
||
4 N :pz -0.0030 0.3163 0.1109 -1.0089 0.4158 -0.0000 1.5983
|
||
5 N :pz 0.0019 -0.0384 2.4743 0.3233 -3.0818 -0.0000 0.8061
|
||
6 N :dxx -0.0007 0.0022 0.0035 -0.0107 -0.1566 -0.3869 0.2798
|
||
7 N :dyy -0.0007 0.0022 0.0035 -0.0107 -0.1566 0.3869 0.2798
|
||
8 N :dzz 0.0002 -0.0098 -0.0452 -0.2129 0.0029 0.0000 -0.7722
|
||
|
||
Orbital 8
|
||
1 N :s -0.1129
|
||
2 N :s 1.1017
|
||
3 N :s 3.2731
|
||
4 N :pz 0.5749
|
||
5 N :pz -1.4785
|
||
6 N :dxx -0.6441
|
||
7 N :dyy -0.6441
|
||
8 N :dzz -0.6982
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6337 1.0795 -0.3308
|
||
2 N :px 0.3729 -1.6478 -0.3026
|
||
3 N :dxz 0.0131 0.0637 1.0892
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6337 1.0795 -0.3308
|
||
2 N :py 0.3729 -1.6478 -0.3026
|
||
3 N :dyz 0.0131 0.0637 1.0892
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.7738
|
||
|
||
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 08:25:58 2019
|
||
Host name : nazare090.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 31
|
||
Number of t2 amplitudes : 1964
|
||
Total number of amplitudes in ccsd : 1995
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.2736759950893770
|
||
Iter. 1: Coupled cluster CC2 energy : -109.2734949061294429
|
||
Iter. 2: Coupled cluster CC2 energy : -109.2785562201303691
|
||
Iter. 3: Coupled cluster CC2 energy : -109.2792385566138904
|
||
Iter. 4: Coupled cluster CC2 energy : -109.2792258123759552
|
||
Iter. 5: Coupled cluster CC2 energy : -109.2792282935553487
|
||
Iter. 6: Coupled cluster CC2 energy : -109.2792286647827069
|
||
Iter. 7: Coupled cluster CC2 energy : -109.2792286620850319
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.279228662085
|
||
Final 2-norm of the CC vector function: 3.10913911D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9523427046
|
||
|
||
Total MP2 energy: -109.2736759951
|
||
|
||
Total CC2 energy: -109.2792286621
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9391011597 25.5542424697
|
||
2 1.0095418503 27.4710311649
|
||
3 1.0551439108 28.7119263543
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.340127502343464
|
||
@@ 1 2 -108.269686811771294
|
||
@@ 1 3 -108.224084751257934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1583 %
|
||
|
||
Double Excitation Contribution : 6.8417 %
|
||
|
||
||T1||/||T2|| : 3.6900
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 26 | | 0.942684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 3 3 | 14 13 | 987 | -0.061134 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.127075 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.127080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
Printed all single excitations greater than 0.193037
|
||
|
||
Printed all double excitations greater than 0.052313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9751 %
|
||
|
||
Double Excitation Contribution : 4.0249 %
|
||
|
||
||T1||/||T2|| : 4.8832
|
||
|
||
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 | | 0.927390 |
|
||
| 2 2 | 1 1 | 16 | | 0.211649 |
|
||
| 3 3 | 1 1 | 18 | | 0.211648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 1 | 1 2 2 3 | 30 14 | 1332 | -0.050732 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.093161 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.093161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.195934
|
||
|
||
Printed all double excitations greater than 0.040124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7919 %
|
||
|
||
Double Excitation Contribution : 6.2081 %
|
||
|
||
||T1||/||T2|| : 3.8869
|
||
|
||
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 | | 0.856575 |
|
||
| 2 2 | 1 1 | 16 | | -0.283836 |
|
||
| 3 3 | 1 1 | 18 | | -0.283830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.052476 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.052472 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.051101 |
|
||
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.096194 |
|
||
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.096195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.193692
|
||
|
||
Printed all double excitations greater than 0.049832
|
||
|
||
--------------------------
|
||
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. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8814520720 23.9855309947
|
||
2 0.9694519761 26.3801301950
|
||
3 0.9936170899 27.0376963900
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.397776590053269
|
||
@@ 1 2 -108.309776685977496
|
||
@@ 1 3 -108.285611572216482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7570 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3808 % / 0.8622 %
|
||
|
||
||T1||/||T2|| : 8.9134
|
||
|
||
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 | | -0.243391 |
|
||
| 1 1 | 2 3 | 12 | | 0.289106 |
|
||
| 5 5 | 1 2 | 26 | | 0.896847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 987 | -0.022302 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.030625 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.043411 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.030625 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.043411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198753
|
||
|
||
|
||
Printed all double excitations greater than 0.022298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3801 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7261 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4720 % / 0.8019 %
|
||
|
||
||T1||/||T2|| : 8.8034
|
||
|
||
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 | | 0.734959 |
|
||
| 1 1 | 2 3 | 12 | | 0.504830 |
|
||
| 2 2 | 1 1 | 16 | | 0.290460 |
|
||
| 3 3 | 1 1 | 18 | | 0.290453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.029659 |
|
||
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.029659 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.035819 |
|
||
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.024909 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.035819 |
|
||
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.024909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198722
|
||
|
||
|
||
Printed all double excitations greater than 0.022573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4570 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9427 % / 1.6002 %
|
||
|
||
||T1||/||T2|| : 6.1906
|
||
|
||
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 | | 0.622171 |
|
||
| 1 1 | 2 3 | 12 | | -0.622699 |
|
||
| 5 5 | 1 2 | 26 | | 0.368067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.045066 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.054466 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.045065 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.054463 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.033831 |
|
||
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | 0.036810 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.033831 |
|
||
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | 0.036810 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
|
||
Printed all single excitations greater than 0.197441
|
||
|
||
|
||
Printed all double excitations greater than 0.031894
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5302584862 14.4290673987
|
||
2 1.0141101230 27.5953401868
|
||
3 1.0639443510 28.9513985136
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.748970175879535
|
||
@@ 2 2 -108.265118539133653
|
||
@@ 2 3 -108.215284311066853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7281 %
|
||
|
||
Double Excitation Contribution : 7.2719 %
|
||
|
||
||T1||/||T2|| : 3.5709
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.955222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.060967 |
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.160760 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.128403 |
|
||
| 2 5 5 1 | 2 5 1 2 | 18 11 | 938 | -0.062057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.192591
|
||
|
||
Printed all double excitations greater than 0.053933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3762 %
|
||
|
||
Double Excitation Contribution : 5.6238 %
|
||
|
||
||T1||/||T2|| : 4.0965
|
||
|
||
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 | | 0.969280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.061054 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.052908 |
|
||
| 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.079055 |
|
||
| 2 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.065383 |
|
||
| 6 1 1 5 | 3 3 2 2 | 6 32 | 1346 | -0.052536 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.090294 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.090486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.194295
|
||
|
||
Printed all double excitations greater than 0.047429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1540 %
|
||
|
||
Double Excitation Contribution : 1.8460 %
|
||
|
||
||T1||/||T2|| : 7.2919
|
||
|
||
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 | | 0.979340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.048988 |
|
||
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | -0.031136 |
|
||
| 2 5 1 5 | 1 2 2 2 | 3 27 | 471 | 0.029289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.198145
|
||
|
||
Printed all double excitations greater than 0.027173
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4274232615 11.6307785890
|
||
2 0.9894592835 26.9245567246
|
||
3 1.0215729785 27.7984148154
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.851805400584936
|
||
@@ 2 2 -108.289769378541550
|
||
@@ 2 3 -108.257655683623170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5029 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3872 % / 1.1099 %
|
||
|
||
||T1||/||T2|| : 8.1115
|
||
|
||
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 | | 0.983498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.042578 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.042549 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.057541 |
|
||
| 2 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | 0.029275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.198497
|
||
|
||
|
||
Printed all double excitations greater than 0.024471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3812 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5084 % / 1.1104 %
|
||
|
||
||T1||/||T2|| : 7.7957
|
||
|
||
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 | | -0.319804 |
|
||
| 1 2 | 2 1 | 8 | | -0.223959 |
|
||
| 2 1 | 1 3 | 5 | | -0.905193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | 0.035884 |
|
||
| 2 1 3 3 | 2 5 1 1 | 7 12 | (+) 664 | 0.029111 |
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.031579 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.027008 |
|
||
| 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | 0.031857 |
|
||
| 2 5 5 1 | 2 1 2 3 | 20 13 | (+) 980 | -0.025499 |
|
||
| 2 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | 0.026461 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | 0.040481 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | 0.039988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.198375
|
||
|
||
|
||
Printed all double excitations greater than 0.025447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3424 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1581 % / 0.4995 %
|
||
|
||
||T1||/||T2|| : 12.2907
|
||
|
||
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 | | 0.917994 |
|
||
| 2 1 | 1 3 | 5 | | -0.355566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 5 3 1 | 6 5 | (-) 78 | 0.003301 |
|
||
| 2 1 1 1 | 2 5 2 2 | 4 10 | (-) 166 | 0.004596 |
|
||
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | 0.008841 |
|
||
| 2 1 1 1 | 2 2 3 3 | 6 12 | (+) 204 | -0.006612 |
|
||
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | 0.014212 |
|
||
| 2 1 1 1 | 2 5 1 3 | 2 15 | (+) 254 | 0.005003 |
|
||
| 2 1 1 1 | 2 5 1 3 | 2 15 | (-) 254 | 0.008660 |
|
||
| 1 1 2 1 | 1 5 1 1 | 7 5 | (+) 79 | -0.004069 |
|
||
| 1 1 2 1 | 3 1 1 2 | 9 6 | (-) 99 | -0.005287 |
|
||
| 1 1 2 1 | 4 3 1 2 | 10 8 | (-) 136 | -0.003775 |
|
||
| 1 1 2 1 | 1 4 1 2 | 7 9 | (+) 151 | -0.004128 |
|
||
| 1 1 2 1 | 1 4 1 2 | 7 9 | (-) 151 | -0.005067 |
|
||
| 1 1 2 1 | 3 5 1 2 | 9 10 | (-) 171 | -0.004570 |
|
||
| 1 1 2 1 | 1 5 1 3 | 7 15 | (-) 259 | 0.004701 |
|
||
| 4 1 3 1 | 1 1 1 3 | 12 11 | (-) 192 | 0.007985 |
|
||
| 4 1 3 1 | 1 3 1 3 | 12 13 | (+) 228 | 0.007612 |
|
||
| 4 1 3 1 | 1 5 1 3 | 12 15 | (-) 264 | -0.005684 |
|
||
| 6 1 5 1 | 1 5 2 1 | 16 5 | (+) 88 | -0.003782 |
|
||
| 6 1 5 1 | 2 3 1 2 | 14 8 | (-) 140 | -0.006177 |
|
||
| 6 1 5 1 | 3 3 1 2 | 15 8 | (+) 141 | 0.003300 |
|
||
| 6 1 5 1 | 2 4 2 2 | 17 9 | (+) 161 | 0.005392 |
|
||
| 6 1 5 1 | 2 4 2 2 | 17 9 | (-) 161 | 0.007090 |
|
||
| 6 1 5 1 | 1 1 1 3 | 13 11 | (-) 193 | 0.003939 |
|
||
| 6 1 5 1 | 2 1 1 3 | 14 11 | (-) 194 | -0.003629 |
|
||
| 6 1 5 1 | 3 1 2 3 | 18 11 | (-) 198 | 0.012814 |
|
||
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | 0.009625 |
|
||
| 6 1 5 1 | 3 2 1 3 | 15 12 | (+) 213 | -0.006412 |
|
||
| 6 1 5 1 | 1 2 2 3 | 16 12 | (+) 214 | -0.003559 |
|
||
| 6 1 5 1 | 1 2 2 3 | 16 12 | (-) 214 | 0.005145 |
|
||
| 6 1 5 1 | 2 5 1 3 | 14 15 | (+) 266 | -0.005279 |
|
||
| 1 2 2 2 | 1 2 1 1 | 7 17 | (-) 295 | -0.004342 |
|
||
| 1 2 2 2 | 3 2 1 1 | 9 17 | (+) 297 | 0.003973 |
|
||
| 6 2 5 2 | 3 1 1 1 | 15 16 | (+) 285 | 0.003997 |
|
||
| 2 5 1 5 | 1 1 3 1 | 5 20 | (+) 347 | 0.005003 |
|
||
| 2 5 1 5 | 1 1 3 1 | 5 20 | (-) 347 | 0.008660 |
|
||
| 2 5 1 5 | 1 2 2 2 | 3 27 | (+) 471 | 0.006095 |
|
||
| 2 5 1 5 | 1 2 2 2 | 3 27 | (-) 471 | 0.013168 |
|
||
| 1 5 2 5 | 4 1 1 1 | 10 20 | (-) 352 | 0.004701 |
|
||
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.014676 |
|
||
| 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.006805 |
|
||
| 1 5 2 5 | 2 4 1 2 | 8 29 | (+) 512 | 0.003720 |
|
||
| 6 5 5 5 | 3 1 1 1 | 15 20 | (+) 357 | -0.005279 |
|
||
| 6 5 5 5 | 3 1 1 1 | 15 20 | (-) 357 | -0.006470 |
|
||
| 6 5 5 5 | 1 2 1 2 | 13 27 | (-) 481 | -0.014480 |
|
||
| 6 5 5 5 | 2 2 1 2 | 14 27 | (+) 482 | 0.003322 |
|
||
| 6 5 5 5 | 2 2 1 2 | 14 27 | (-) 482 | 0.003793 |
|
||
| 6 5 5 5 | 1 3 2 2 | 16 28 | (-) 502 | 0.003474 |
|
||
| 8 3 5 1 | 1 1 1 2 | 8 3 | (-) 584 | 0.003629 |
|
||
| 3 4 2 2 | 2 1 1 1 | 5 7 | (-) 617 | 0.003377 |
|
||
| 2 4 3 2 | 1 1 1 1 | 6 7 | (-) 618 | 0.003602 |
|
||
| 2 4 3 2 | 2 1 1 1 | 7 7 | (-) 619 | 0.005254 |
|
||
| 8 4 5 2 | 1 1 1 1 | 8 7 | (-) 620 | 0.005742 |
|
||
| 4 1 1 3 | 1 1 1 1 | 1 8 | (-) 622 | -0.006040 |
|
||
| 3 1 2 3 | 2 2 1 1 | 5 9 | (+) 635 | 0.003981 |
|
||
| 2 1 3 3 | 2 1 1 1 | 7 8 | (+) 628 | -0.009973 |
|
||
| 2 1 3 3 | 2 1 1 1 | 7 8 | (-) 628 | 0.011183 |
|
||
| 2 1 3 3 | 2 3 1 1 | 7 10 | (-) 646 | -0.003942 |
|
||
| 2 1 3 3 | 2 5 1 1 | 7 12 | (+) 664 | 0.012200 |
|
||
| 8 1 5 3 | 1 5 1 1 | 8 12 | (+) 665 | 0.004038 |
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.011513 |
|
||
| 6 5 1 1 | 1 6 2 2 | 4 12 | (+) 944 | 0.009236 |
|
||
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.008174 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.009422 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.009938 |
|
||
| 6 5 1 1 | 1 6 3 2 | 7 12 | (+) 947 | -0.003541 |
|
||
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.004761 |
|
||
| 6 5 1 1 | 1 2 1 3 | 1 14 | (+) 981 | -0.003858 |
|
||
| 6 5 1 1 | 1 2 1 3 | 1 14 | (-) 981 | 0.004165 |
|
||
| 6 5 1 1 | 2 4 1 3 | 2 16 | (-) 1022 | 0.003674 |
|
||
| 6 5 1 1 | 2 5 2 3 | 5 17 | (-) 1045 | -0.010200 |
|
||
| 6 5 1 1 | 2 5 3 3 | 8 17 | (+) 1048 | 0.010245 |
|
||
| 6 5 1 1 | 2 5 3 3 | 8 17 | (-) 1048 | -0.010935 |
|
||
| 5 5 2 1 | 3 1 1 2 | 12 7 | (-) 852 | 0.007285 |
|
||
| 5 5 2 1 | 5 6 1 2 | 14 12 | (-) 954 | 0.011220 |
|
||
| 5 5 2 1 | 3 1 1 3 | 12 13 | (-) 972 | -0.004992 |
|
||
| 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | 0.015003 |
|
||
| 2 5 5 1 | 2 1 1 3 | 18 13 | (-) 978 | 0.004774 |
|
||
| 2 5 5 1 | 2 1 2 3 | 20 13 | (+) 980 | -0.011186 |
|
||
| 2 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | 0.011930 |
|
||
| 2 5 5 1 | 1 4 2 3 | 19 16 | (-) 1039 | -0.007296 |
|
||
| 2 5 5 1 | 1 6 2 3 | 19 18 | (-) 1079 | 0.003658 |
|
||
| 6 6 1 2 | 2 1 1 1 | 2 19 | (+) 1082 | -0.003685 |
|
||
| 6 6 1 2 | 2 1 1 1 | 2 19 | (-) 1082 | 0.004816 |
|
||
| 6 6 1 2 | 2 2 3 1 | 8 20 | (+) 1108 | 0.003360 |
|
||
| 5 6 2 2 | 4 2 1 1 | 13 20 | (-) 1113 | 0.009095 |
|
||
| 8 6 3 2 | 1 2 1 1 | 16 20 | (+) 1116 | -0.009077 |
|
||
| 8 6 3 2 | 1 2 1 1 | 16 20 | (-) 1116 | 0.010404 |
|
||
| 6 7 1 3 | 1 3 1 1 | 1 24 | (-) 1181 | 0.006079 |
|
||
| 6 7 1 3 | 2 3 1 1 | 2 24 | (-) 1182 | 0.003261 |
|
||
| 6 7 1 3 | 1 3 2 1 | 4 24 | (+) 1184 | -0.006078 |
|
||
| 6 7 1 3 | 1 3 2 1 | 4 24 | (-) 1184 | 0.006576 |
|
||
| 6 7 1 3 | 2 3 2 1 | 5 24 | (+) 1185 | -0.003253 |
|
||
| 8 7 3 3 | 1 2 1 1 | 16 23 | (+) 1176 | 0.003265 |
|
||
| 8 7 3 3 | 1 2 1 1 | 16 23 | (-) 1176 | -0.005056 |
|
||
| 2 7 5 3 | 2 1 1 1 | 18 22 | (-) 1158 | -0.004553 |
|
||
| 6 1 1 5 | 3 3 2 2 | 6 32 | (-) 1346 | -0.008271 |
|
||
| 6 1 1 5 | 2 4 1 2 | 2 33 | (-) 1362 | -0.004588 |
|
||
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | -0.005328 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | 0.014081 |
|
||
| 5 1 2 5 | 3 3 1 2 | 12 32 | (-) 1352 | 0.004123 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | 0.015340 |
|
||
| 5 1 2 5 | 6 3 1 2 | 15 32 | (-) 1355 | 0.004439 |
|
||
| 8 1 3 5 | 1 5 1 2 | 16 34 | (-) 1396 | 0.005038 |
|
||
| 2 1 5 5 | 2 3 2 1 | 20 27 | (-) 1260 | 0.004553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.199341
|
||
|
||
|
||
Printed all double excitations greater than 0.003244
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5302584862 14.4290673987
|
||
2 1.0141101230 27.5953401868
|
||
3 1.0639443510 28.9513985136
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.748970175879535
|
||
@@ 3 2 -108.265118539133638
|
||
@@ 3 3 -108.215284311066853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7281 %
|
||
|
||
Double Excitation Contribution : 7.2719 %
|
||
|
||
||T1||/||T2|| : 3.5709
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.955222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.060967 |
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.128403 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.160760 |
|
||
| 3 5 5 1 | 2 5 1 2 | 18 11 | 938 | -0.062057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.192591
|
||
|
||
Printed all double excitations greater than 0.053933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3762 %
|
||
|
||
Double Excitation Contribution : 5.6238 %
|
||
|
||
||T1||/||T2|| : 4.0965
|
||
|
||
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 | | 0.969280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.052908 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.061054 |
|
||
| 3 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.065383 |
|
||
| 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.079055 |
|
||
| 7 1 1 5 | 3 3 2 2 | 6 32 | 1346 | -0.052536 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.090486 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.090294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.194295
|
||
|
||
Printed all double excitations greater than 0.047429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1540 %
|
||
|
||
Double Excitation Contribution : 1.8460 %
|
||
|
||
||T1||/||T2|| : 7.2919
|
||
|
||
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 | | 0.979340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.048988 |
|
||
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | -0.031136 |
|
||
| 3 5 1 5 | 1 2 2 2 | 3 27 | 471 | 0.029289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.198145
|
||
|
||
Printed all double excitations greater than 0.027173
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4274232615 11.6307785890
|
||
2 0.9894592835 26.9245567246
|
||
3 1.0215729785 27.7984148154
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.851805400584936
|
||
@@ 3 2 -108.289769378541536
|
||
@@ 3 3 -108.257655683623170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5029 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3872 % / 1.1099 %
|
||
|
||
||T1||/||T2|| : 8.1115
|
||
|
||
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 | | 0.983498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.057541 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.042578 |
|
||
| 3 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | 0.029275 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.042549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.198497
|
||
|
||
|
||
Printed all double excitations greater than 0.024471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3812 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5084 % / 1.1104 %
|
||
|
||
||T1||/||T2|| : 7.7957
|
||
|
||
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 | | -0.319804 |
|
||
| 1 3 | 2 1 | 9 | | -0.223959 |
|
||
| 3 1 | 1 3 | 5 | | -0.905193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | 0.035884 |
|
||
| 2 1 3 2 | 2 2 1 1 | 7 8 | (+) 628 | 0.029111 |
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.027008 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.031579 |
|
||
| 3 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | 0.026461 |
|
||
| 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | 0.031857 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | 0.039988 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | 0.040481 |
|
||
| 4 6 5 1 | 1 2 1 3 | 10 8 | (+) 1487 | 0.025499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.198375
|
||
|
||
|
||
Printed all double excitations greater than 0.025447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3424 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1581 % / 0.4995 %
|
||
|
||
||T1||/||T2|| : 12.2907
|
||
|
||
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 | | 0.917994 |
|
||
| 3 1 | 1 3 | 5 | | -0.355566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 5 2 2 | 4 10 | (-) 166 | 0.004596 |
|
||
| 3 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | -0.006470 |
|
||
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | 0.008841 |
|
||
| 4 1 2 1 | 1 4 1 2 | 7 9 | (+) 151 | -0.004128 |
|
||
| 4 1 2 1 | 1 4 1 2 | 7 9 | (-) 151 | -0.005067 |
|
||
| 4 1 2 1 | 1 3 1 3 | 7 13 | (-) 223 | 0.007985 |
|
||
| 4 1 2 1 | 1 5 1 3 | 7 15 | (+) 259 | 0.007612 |
|
||
| 1 1 3 1 | 1 5 1 1 | 8 5 | (-) 80 | 0.003301 |
|
||
| 1 1 3 1 | 2 5 1 1 | 9 5 | (+) 81 | -0.004069 |
|
||
| 1 1 3 1 | 2 1 1 2 | 9 6 | (-) 99 | -0.005287 |
|
||
| 1 1 3 1 | 3 3 1 2 | 10 8 | (-) 136 | -0.003775 |
|
||
| 1 1 3 1 | 4 5 1 2 | 11 10 | (-) 173 | -0.004570 |
|
||
| 1 1 3 1 | 5 1 1 3 | 12 11 | (+) 192 | 0.005003 |
|
||
| 1 1 3 1 | 5 1 1 3 | 12 11 | (-) 192 | 0.008660 |
|
||
| 1 1 3 1 | 1 3 1 3 | 8 13 | (-) 224 | 0.003939 |
|
||
| 1 1 3 1 | 2 3 1 3 | 9 13 | (-) 225 | 0.003629 |
|
||
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | 0.009625 |
|
||
| 1 1 3 1 | 3 4 1 3 | 10 14 | (+) 244 | -0.006412 |
|
||
| 1 1 3 1 | 4 4 1 3 | 11 14 | (+) 245 | -0.003559 |
|
||
| 1 1 3 1 | 4 4 1 3 | 11 14 | (-) 245 | 0.005145 |
|
||
| 7 1 5 1 | 1 5 2 1 | 16 5 | (+) 88 | -0.003782 |
|
||
| 7 1 5 1 | 1 3 2 2 | 16 8 | (-) 142 | -0.006177 |
|
||
| 7 1 5 1 | 2 3 2 2 | 17 8 | (+) 143 | 0.003300 |
|
||
| 7 1 5 1 | 2 4 2 2 | 17 9 | (+) 161 | 0.005392 |
|
||
| 7 1 5 1 | 2 4 2 2 | 17 9 | (-) 161 | 0.007090 |
|
||
| 7 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | 0.004701 |
|
||
| 7 1 5 1 | 1 3 1 3 | 13 13 | (-) 229 | 0.012814 |
|
||
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | 0.014212 |
|
||
| 3 2 1 2 | 2 2 1 1 | 2 17 | (-) 290 | -0.004701 |
|
||
| 1 2 3 2 | 2 2 1 1 | 9 17 | (-) 297 | 0.005684 |
|
||
| 7 2 5 2 | 3 1 1 1 | 15 16 | (+) 285 | -0.005003 |
|
||
| 7 2 5 2 | 3 1 1 1 | 15 16 | (-) 285 | -0.008660 |
|
||
| 3 3 1 3 | 2 2 2 1 | 4 19 | (-) 328 | -0.004342 |
|
||
| 1 3 3 3 | 3 1 1 1 | 10 18 | (+) 316 | 0.003997 |
|
||
| 3 5 1 5 | 1 2 2 2 | 3 27 | (+) 471 | 0.006095 |
|
||
| 3 5 1 5 | 1 2 2 2 | 3 27 | (-) 471 | 0.013168 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.014676 |
|
||
| 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.006805 |
|
||
| 1 5 3 5 | 3 4 1 2 | 10 29 | (+) 514 | 0.003720 |
|
||
| 7 5 5 5 | 3 2 1 2 | 15 27 | (-) 483 | -0.014480 |
|
||
| 7 5 5 5 | 1 2 2 2 | 16 27 | (+) 484 | 0.003322 |
|
||
| 7 5 5 5 | 1 2 2 2 | 16 27 | (-) 484 | 0.003793 |
|
||
| 7 5 5 5 | 1 3 2 2 | 16 28 | (-) 502 | 0.003474 |
|
||
| 2 2 3 1 | 2 1 1 2 | 7 3 | (-) 583 | 0.003629 |
|
||
| 4 1 1 2 | 1 2 3 1 | 3 8 | (+) 624 | 0.005279 |
|
||
| 3 1 2 2 | 2 5 1 1 | 5 11 | (-) 653 | 0.003377 |
|
||
| 2 1 3 2 | 2 2 1 1 | 7 8 | (+) 628 | 0.012200 |
|
||
| 2 1 3 2 | 1 5 1 1 | 6 11 | (-) 654 | 0.003602 |
|
||
| 2 1 3 2 | 2 5 1 1 | 7 11 | (+) 655 | 0.006612 |
|
||
| 2 1 3 2 | 2 5 1 1 | 7 11 | (-) 655 | 0.005742 |
|
||
| 8 1 5 2 | 1 2 1 1 | 8 8 | (+) 629 | 0.004038 |
|
||
| 8 1 5 2 | 1 5 2 1 | 9 11 | (+) 657 | -0.005279 |
|
||
| 8 1 5 2 | 1 5 2 1 | 9 11 | (-) 657 | 0.006040 |
|
||
| 4 4 1 3 | 1 1 1 1 | 1 12 | (+) 658 | -0.003973 |
|
||
| 4 4 1 3 | 1 1 3 1 | 3 12 | (-) 660 | 0.005254 |
|
||
| 2 4 3 3 | 2 1 1 1 | 7 12 | (+) 664 | -0.009973 |
|
||
| 2 4 3 3 | 2 1 1 1 | 7 12 | (-) 664 | 0.011183 |
|
||
| 3 6 2 5 | 2 1 1 1 | 5 13 | (+) 671 | 0.003981 |
|
||
| 2 6 3 5 | 2 2 1 1 | 7 14 | (-) 682 | -0.003942 |
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.009938 |
|
||
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.004761 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.011513 |
|
||
| 7 5 1 1 | 1 6 3 2 | 7 12 | (+) 947 | 0.009236 |
|
||
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.008174 |
|
||
| 7 5 1 1 | 1 2 1 3 | 1 14 | (-) 981 | 0.004774 |
|
||
| 7 5 1 1 | 2 4 1 3 | 2 16 | (-) 1022 | 0.003674 |
|
||
| 5 5 3 1 | 2 1 1 2 | 12 7 | (-) 852 | 0.007285 |
|
||
| 5 5 3 1 | 4 6 1 2 | 14 12 | (-) 954 | 0.011220 |
|
||
| 5 5 3 1 | 2 1 1 3 | 12 13 | (-) 972 | -0.004992 |
|
||
| 5 5 3 1 | 6 5 1 3 | 16 17 | (-) 1056 | 0.004553 |
|
||
| 5 5 3 1 | 3 6 1 3 | 13 18 | (-) 1073 | -0.007296 |
|
||
| 3 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | 0.011930 |
|
||
| 3 5 5 1 | 2 1 1 3 | 18 13 | (-) 978 | 0.004165 |
|
||
| 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | 0.015003 |
|
||
| 3 5 5 1 | 1 6 2 3 | 19 18 | (-) 1079 | -0.010935 |
|
||
| 7 6 1 2 | 2 1 1 1 | 2 19 | (-) 1082 | -0.010200 |
|
||
| 5 6 3 2 | 3 2 1 1 | 13 20 | (-) 1113 | 0.004816 |
|
||
| 5 6 3 2 | 6 2 1 1 | 16 20 | (-) 1116 | 0.003658 |
|
||
| 7 7 1 3 | 2 1 1 1 | 2 22 | (+) 1142 | 0.003360 |
|
||
| 7 7 1 3 | 1 1 3 1 | 7 22 | (-) 1147 | 0.010404 |
|
||
| 8 7 2 3 | 1 1 1 1 | 10 22 | (-) 1150 | 0.009095 |
|
||
| 5 7 3 3 | 2 3 1 1 | 12 24 | (-) 1192 | 0.004553 |
|
||
| 7 1 1 5 | 3 3 2 2 | 6 32 | (-) 1346 | -0.008271 |
|
||
| 7 1 1 5 | 2 4 1 2 | 2 33 | (-) 1362 | -0.004588 |
|
||
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | -0.005328 |
|
||
| 8 1 2 5 | 1 1 1 1 | 10 25 | (+) 1210 | 0.003265 |
|
||
| 8 1 2 5 | 1 1 1 1 | 10 25 | (-) 1210 | -0.005056 |
|
||
| 5 1 3 5 | 5 1 1 1 | 15 25 | (-) 1215 | 0.006576 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | 0.015340 |
|
||
| 5 1 3 5 | 2 3 1 2 | 12 32 | (-) 1352 | 0.004439 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | 0.014081 |
|
||
| 5 1 3 5 | 5 3 1 2 | 15 32 | (-) 1355 | 0.004123 |
|
||
| 5 1 3 5 | 6 5 1 2 | 16 34 | (-) 1396 | 0.005038 |
|
||
| 3 1 5 5 | 2 1 1 1 | 18 25 | (-) 1218 | 0.006079 |
|
||
| 3 1 5 5 | 1 1 2 1 | 19 25 | (-) 1219 | 0.003261 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.009422 |
|
||
| 8 6 1 1 | 1 1 2 3 | 2 7 | (+) 1468 | 0.003541 |
|
||
| 4 6 5 1 | 1 2 1 3 | 10 8 | (+) 1487 | 0.011186 |
|
||
| 4 6 5 1 | 1 2 2 3 | 11 8 | (+) 1488 | 0.003858 |
|
||
| 8 5 1 2 | 1 4 2 1 | 2 13 | (+) 1534 | 0.006078 |
|
||
| 6 5 3 2 | 3 3 1 1 | 9 12 | (+) 1530 | -0.010245 |
|
||
| 4 5 5 2 | 1 3 1 1 | 10 12 | (+) 1531 | 0.003685 |
|
||
| 4 5 5 2 | 1 3 2 1 | 11 12 | (+) 1532 | 0.009077 |
|
||
| 4 5 5 2 | 1 5 2 1 | 11 14 | (+) 1554 | 0.003253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.199341
|
||
|
||
|
||
Printed all double excitations greater than 0.003244
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1386
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0679063006 29.0592086466
|
||
2 1.0715421071 29.1581439730
|
||
3 1.5216137773 41.4052171144
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.211322361456695
|
||
@@ 4 2 -108.207686555000180
|
||
@@ 4 3 -107.757614884743575
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1851 %
|
||
|
||
Double Excitation Contribution : 4.8149 %
|
||
|
||
||T1||/||T2|| : 4.4462
|
||
|
||
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 | | 0.689512 |
|
||
| 3 2 | 1 1 | 4 | | 0.689564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.063604 |
|
||
| 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | 0.053778 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | 0.064135 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.055059 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.063600 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.055055 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.064129 |
|
||
| 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | 0.053772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.195126
|
||
|
||
Printed all double excitations greater than 0.043886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6936 %
|
||
|
||
Double Excitation Contribution : 4.3064 %
|
||
|
||
||T1||/||T2|| : 4.7140
|
||
|
||
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 | | -0.691402 |
|
||
| 3 2 | 1 1 | 4 | | 0.691469 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.055324 |
|
||
| 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | 0.054022 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | 0.057601 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.055324 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.055316 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.055320 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.057594 |
|
||
| 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | -0.054016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.195646
|
||
|
||
Printed all double excitations greater than 0.041504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.4052 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.8269 %
|
||
|
||
Double Excitation Contribution : 94.1731 %
|
||
|
||
||T1||/||T2|| : 0.2487
|
||
|
||
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 | | 0.076806 |
|
||
| 2 3 | 2 1 | 7 | | 0.152403 |
|
||
| 3 2 | 1 1 | 4 | | 0.076810 |
|
||
| 3 2 | 2 1 | 5 | | 0.152409 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.520914 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.446075 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.521634 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.445311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9995
|
||
|
||
Printed all single excitations greater than 0.048278
|
||
|
||
Printed all double excitations greater than 0.194086
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2763
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0478371225 28.5130985293
|
||
2 1.0715467552 29.1582704539
|
||
3 1.5239752731 41.4694766822
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.231391539605497
|
||
@@ 4 2 -108.207681906913322
|
||
@@ 4 3 -107.755253389006171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9014 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1669 % / 0.9317 %
|
||
|
||
||T1||/||T2|| : 9.4882
|
||
|
||
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 | | 0.702956 |
|
||
| 3 2 | 1 1 | 4 | | 0.702957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.026605 |
|
||
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.023553 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.028748 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.022479 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.026605 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.022480 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.028747 |
|
||
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.023552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
|
||
Printed all single excitations greater than 0.198898
|
||
|
||
|
||
Printed all double excitations greater than 0.020963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6879 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1769 % / 1.1352 %
|
||
|
||
||T1||/||T2|| : 8.6727
|
||
|
||
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 | | -0.702171 |
|
||
| 3 2 | 1 1 | 4 | | 0.702172 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.032443 |
|
||
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.023962 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.032713 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.023729 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.032443 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.023729 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.032712 |
|
||
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.023961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
|
||
Printed all single excitations greater than 0.198684
|
||
|
||
|
||
Printed all double excitations greater than 0.022909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.4695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.0113 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0310 % / 81.9576 %
|
||
|
||
||T1||/||T2|| : 0.4687
|
||
|
||
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 | | 0.134345 |
|
||
| 2 3 | 2 1 | 7 | | 0.268263 |
|
||
| 3 2 | 1 1 | 4 | | -0.134406 |
|
||
| 3 2 | 2 1 | 5 | | -0.268392 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.521164 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.371401 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.521869 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.370072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9995
|
||
|
||
|
||
Printed all single excitations greater than 0.084879
|
||
|
||
|
||
Printed all double excitations greater than 0.181095
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4015677317 10.9272138344
|
||
2 0.6108580004 16.6222917470
|
||
3 0.8107185942 22.0607751517
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.877660930355120
|
||
@@ 5 2 -108.668370661669755
|
||
@@ 5 3 -108.468510067928975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1139 %
|
||
|
||
Double Excitation Contribution : 1.8861 %
|
||
|
||
||T1||/||T2|| : 7.2125
|
||
|
||
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 | | -0.696223 |
|
||
| 7 3 | 1 1 | 22 | | 0.696223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | 0.031188 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.033278 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.033278 |
|
||
| 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.031188 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.031676 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.034711 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.031676 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.034711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.198105
|
||
|
||
Printed all double excitations greater than 0.027467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8550 %
|
||
|
||
Double Excitation Contribution : 2.1450 %
|
||
|
||
||T1||/||T2|| : 6.7542
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 2 3 | 14 | | 0.202313 |
|
||
| 6 2 | 1 1 | 19 | | 0.666228 |
|
||
| 7 3 | 1 1 | 22 | | 0.666228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | -0.031276 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.032937 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.032937 |
|
||
| 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.031276 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.035006 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.032530 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.035006 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.032530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.197843
|
||
|
||
Printed all double excitations greater than 0.029292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2605 %
|
||
|
||
Double Excitation Contribution : 4.7395 %
|
||
|
||
||T1||/||T2|| : 4.4832
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.963161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.060757 |
|
||
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.063269 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.095584 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.095584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.195203
|
||
|
||
Printed all double excitations greater than 0.043541
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2945598729 8.0153818741
|
||
2 0.3395875870 9.2406483026
|
||
3 0.7597340167 20.6734142248
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.984668789193037
|
||
@@ 5 2 -108.939641075092268
|
||
@@ 5 3 -108.519494645421901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5940 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1328 % / 0.2732 %
|
||
|
||
||T1||/||T2|| : 15.6621
|
||
|
||
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 | | 0.696316 |
|
||
| 7 3 | 1 1 | 22 | | 0.696316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.005967 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005565 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.005967 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005565 |
|
||
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003502 |
|
||
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.003502 |
|
||
| 1 1 5 1 | 5 2 1 2 | 29 7 | (-) 233 | 0.002603 |
|
||
| 1 1 5 1 | 2 2 2 2 | 31 7 | (-) 235 | 0.002603 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003511 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003511 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003697 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.002929 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.003906 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011854 |
|
||
| 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | -0.004807 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.010227 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.004959 |
|
||
| 5 3 1 3 | 5 1 3 1 | 17 18 | (+) 595 | 0.002601 |
|
||
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.002965 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005058 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.002676 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003153 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.002823 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.002642 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.004925 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.006726 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003203 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.003081 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003697 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.002929 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.003906 |
|
||
| 5 5 1 5 | 2 2 2 1 | 8 21 | (+) 688 | 0.002601 |
|
||
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.002965 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.002823 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.002642 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.004925 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.006726 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010981 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.005167 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.010227 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003047 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.003081 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003203 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.010306 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.004959 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011854 |
|
||
| 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.004807 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005058 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.002676 |
|
||
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003153 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004975 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003732 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004975 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.003732 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.002778 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.009096 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003205 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009096 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.004343 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003392 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.002810 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003395 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003877 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004849 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.005050 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.005050 |
|
||
| 6 1 1 2 | 3 3 2 1 | 6 9 | (+) 1220 | -0.002913 |
|
||
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.002873 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.004058 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006511 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.002659 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003543 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.004401 |
|
||
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.002643 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003874 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.007785 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.002740 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.002705 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002934 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.008905 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.008905 |
|
||
| 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | 0.003146 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.002581 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002934 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | -0.008038 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003762 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009096 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.002778 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.009096 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003205 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004343 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003392 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.002810 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.005050 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003395 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003877 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004849 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.005050 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.002934 |
|
||
| 7 1 1 3 | 1 3 2 1 | 4 10 | (+) 1598 | -0.002913 |
|
||
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.002873 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.004058 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.006511 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003874 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.007785 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003543 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.004401 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.002705 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.002659 |
|
||
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.002643 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.008905 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.002740 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.002934 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.008038 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.008905 |
|
||
| 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | 0.003146 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.002581 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003762 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.002929 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.002929 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.005167 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010981 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003047 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.010306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.199594
|
||
|
||
|
||
Printed all double excitations greater than 0.002549
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5722 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1059 % / 0.3218 %
|
||
|
||
||T1||/||T2|| : 15.2571
|
||
|
||
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 | | 0.698549 |
|
||
| 7 3 | 1 1 | 22 | | -0.698549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.005788 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005805 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005788 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005805 |
|
||
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003102 |
|
||
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | 0.003102 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003610 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003610 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003779 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003217 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.003916 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012050 |
|
||
| 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | -0.004878 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.005438 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.012113 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.002891 |
|
||
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.003113 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.004781 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.002946 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003206 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.002857 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.002775 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005157 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.006716 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003286 |
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.012906 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003455 |
|
||
| 1 3 5 3 | 3 2 1 1 | 27 19 | (-) 639 | 0.002915 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.003779 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003217 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.003916 |
|
||
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.003113 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.002857 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.002775 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005157 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.006716 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.012906 |
|
||
| 5 5 1 5 | 4 3 3 1 | 16 22 | (-) 730 | -0.002915 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009834 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.005438 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003329 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.003455 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003286 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.006018 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.012113 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.012050 |
|
||
| 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | 0.004878 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.002891 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.004781 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.002946 |
|
||
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | 0.003206 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004820 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003717 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.004820 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.003717 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.002881 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.009138 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003316 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.003706 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.004558 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003533 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.002817 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003439 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003942 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004914 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.004860 |
|
||
| 6 1 1 2 | 3 3 2 1 | 6 9 | (+) 1220 | -0.002881 |
|
||
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.003013 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.004072 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006629 |
|
||
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.004879 |
|
||
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.003776 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.002827 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003423 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.004815 |
|
||
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.002618 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003873 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.008734 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003062 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002771 |
|
||
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003834 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.008617 |
|
||
| 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | 0.003227 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.002986 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.003946 |
|
||
| 2 6 5 5 | 2 2 2 1 | 20 14 | (-) 1334 | -0.002796 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003717 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.003706 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.002881 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009138 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003316 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.004558 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003533 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.002817 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.003439 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.003942 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004914 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.004860 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.002986 |
|
||
| 7 1 1 3 | 1 3 2 1 | 4 10 | (+) 1598 | 0.002881 |
|
||
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | -0.003013 |
|
||
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.004879 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | -0.004072 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006629 |
|
||
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.003776 |
|
||
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.003946 |
|
||
| 5 1 3 3 | 3 2 1 1 | 13 9 | (-) 1587 | 0.002796 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.003873 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.008734 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003423 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.004815 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.002827 |
|
||
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | -0.002618 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003062 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.002771 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003834 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.008617 |
|
||
| 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | -0.003227 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.003717 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004570 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.004785 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.002707 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.004301 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.004712 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004570 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.004785 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.002707 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.009834 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003329 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.006018 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.004301 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.004712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.199572
|
||
|
||
|
||
Printed all double excitations greater than 0.002616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6047 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4537 % / 0.9416 %
|
||
|
||
||T1||/||T2|| : 8.4064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.978154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.045660 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.045660 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.033105 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.033105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.198600
|
||
|
||
|
||
Printed all double excitations greater than 0.023625
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3488642091 9.4930780311
|
||
2 0.8779641305 23.8906192772
|
||
3 1.0733639219 29.2077180754
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.930364452976846
|
||
@@ 6 2 -108.401264531600773
|
||
@@ 6 3 -108.205864740205101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6204 %
|
||
|
||
Double Excitation Contribution : 4.3796 %
|
||
|
||
||T1||/||T2|| : 4.6726
|
||
|
||
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 | | 0.970036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.060507 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.117713 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.094831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.195571
|
||
|
||
Printed all double excitations greater than 0.041855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2324 %
|
||
|
||
Double Excitation Contribution : 2.7676 %
|
||
|
||
||T1||/||T2|| : 5.9273
|
||
|
||
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 | | 0.974781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 2 4 1 1 | 26 10 | 332 | -0.046870 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.034017 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 12 | 386 | -0.041020 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.054050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.197213
|
||
|
||
Printed all double excitations greater than 0.033272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2077 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.2012 %
|
||
|
||
Double Excitation Contribution : 10.7988 %
|
||
|
||
||T1||/||T2|| : 2.8741
|
||
|
||
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 | | 0.282207 |
|
||
| 6 1 | 1 2 | 4 | | 0.875513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.221131 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.132491 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.090424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
Printed all single excitations greater than 0.188893
|
||
|
||
Printed all double excitations greater than 0.065723
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2981024794 8.1117811006
|
||
2 0.8385058130 22.8169038412
|
||
3 1.0414601438 28.3395721129
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.981126182695007
|
||
@@ 6 2 -108.440722849036320
|
||
@@ 6 3 -108.237768518262897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9051 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3312 % / 0.7638 %
|
||
|
||
||T1||/||T2|| : 9.5043
|
||
|
||
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 | | 0.986068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 2 2 1 | 12 8 | (-) 250 | -0.021616 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.034423 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.046090 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.034336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.198902
|
||
|
||
|
||
Printed all double excitations greater than 0.020928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3127 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1685 % / 0.5187 %
|
||
|
||
||T1||/||T2|| : 12.0210
|
||
|
||
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 | | 0.956740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 3 | 6 1 2 1 | 12 12 | (-) 386 | -0.017850 |
|
||
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | 0.018376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
|
||
Printed all single excitations greater than 0.199312
|
||
|
||
|
||
Printed all double excitations greater than 0.016580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3396 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4420 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2342 % / 1.3238 %
|
||
|
||
||T1||/||T2|| : 7.9488
|
||
|
||
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 | | 0.209614 |
|
||
| 6 1 | 1 2 | 4 | | 0.925207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.057607 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.043176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9514
|
||
|
||
|
||
Printed all single excitations greater than 0.198436
|
||
|
||
|
||
Printed all double excitations greater than 0.024964
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3488642091 9.4930780311
|
||
2 0.8779641305 23.8906192772
|
||
3 1.0733639219 29.2077180754
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.930364452976846
|
||
@@ 7 2 -108.401264531600788
|
||
@@ 7 3 -108.205864740205101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6204 %
|
||
|
||
Double Excitation Contribution : 4.3796 %
|
||
|
||
||T1||/||T2|| : 4.6726
|
||
|
||
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 | | 0.970036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.060507 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.117713 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.094831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.195571
|
||
|
||
Printed all double excitations greater than 0.041855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2324 %
|
||
|
||
Double Excitation Contribution : 2.7676 %
|
||
|
||
||T1||/||T2|| : 5.9273
|
||
|
||
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 | | 0.974781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 1 5 3 1 | 13 12 | 387 | -0.046870 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.034017 |
|
||
| 1 1 5 3 | 3 3 1 1 | 27 10 | 333 | -0.041020 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.054050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.197213
|
||
|
||
Printed all double excitations greater than 0.033272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2077 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.2012 %
|
||
|
||
Double Excitation Contribution : 10.7988 %
|
||
|
||
||T1||/||T2|| : 2.8741
|
||
|
||
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 | | 0.282207 |
|
||
| 7 1 | 1 2 | 4 | | 0.875513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.221131 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.132491 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.090424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
Printed all single excitations greater than 0.188893
|
||
|
||
Printed all double excitations greater than 0.065723
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2981024794 8.1117811006
|
||
2 0.8385058130 22.8169038412
|
||
3 1.0414601438 28.3395721129
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.981126182695007
|
||
@@ 7 2 -108.440722849036334
|
||
@@ 7 3 -108.237768518262897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9051 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3312 % / 0.7638 %
|
||
|
||
||T1||/||T2|| : 9.5043
|
||
|
||
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 | | 0.986068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 1 2 1 | 12 8 | (-) 250 | -0.021616 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.034423 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.034336 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.046090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.198902
|
||
|
||
|
||
Printed all double excitations greater than 0.020928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3127 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1685 % / 0.5187 %
|
||
|
||
||T1||/||T2|| : 12.0210
|
||
|
||
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 | | 0.956740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 3 3 1 1 | 27 10 | (-) 333 | -0.017850 |
|
||
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | 0.018376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
|
||
Printed all single excitations greater than 0.199312
|
||
|
||
|
||
Printed all double excitations greater than 0.016580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3396 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4420 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2342 % / 1.3238 %
|
||
|
||
||T1||/||T2|| : 7.9488
|
||
|
||
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 | | 0.209614 |
|
||
| 7 1 | 1 2 | 4 | | 0.925207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.057607 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.043176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9514
|
||
|
||
|
||
Printed all single excitations greater than 0.198436
|
||
|
||
|
||
Printed all double excitations greater than 0.024964
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1378
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3805202531 10.3544828062
|
||
2 0.4015676328 10.9272111434
|
||
3 1.2336547584 33.5694536130
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.898708409006730
|
||
@@ 8 2 -108.877661029247150
|
||
@@ 8 3 -108.045573903694830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5118 %
|
||
|
||
Double Excitation Contribution : 1.4882 %
|
||
|
||
||T1||/||T2|| : 8.1360
|
||
|
||
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 | | -0.696585 |
|
||
| 7 2 | 1 1 | 4 | | 0.696593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 1 1 1 3 | 1 3 | 69 | -0.005061 |
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.007190 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.007190 |
|
||
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.006156 |
|
||
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.006157 |
|
||
| 1 4 5 1 | 4 1 2 2 | 33 2 | 67 | 0.005061 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.011478 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.011712 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.011479 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.011712 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.009628 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.018152 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.016892 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.015837 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.020875 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.009496 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.013301 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.006759 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.012672 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.007455 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.006759 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.009630 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.015840 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.020875 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.018150 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.016892 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.009495 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.012671 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.007456 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.013302 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.009665 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.007483 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.009666 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.007483 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.019092 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.005574 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.019093 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009546 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.005813 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.010490 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.006994 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008066 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.010158 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.010491 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.009744 |
|
||
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.007582 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.005961 |
|
||
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.005584 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.009744 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.007582 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.018308 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.005394 |
|
||
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.005584 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.018308 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.005960 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.007650 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.005574 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.019093 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.019093 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009548 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.005813 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.006995 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008067 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.010159 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.010490 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.010490 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.005961 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.009744 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.007582 |
|
||
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.007582 |
|
||
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.005584 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.009745 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.005394 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.018309 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.005960 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.005584 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.018308 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.007650 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.009629 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.006899 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.009495 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.005672 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.008118 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.013663 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.005978 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.006290 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.016280 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.009813 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.005919 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.006548 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.006837 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.010881 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.016910 |
|
||
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.005312 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.006899 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.006836 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.009629 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.010882 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.008116 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.005975 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.006290 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.016911 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.009814 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.005919 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.006548 |
|
||
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.005311 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.009496 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.016281 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.005672 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.013664 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
Printed all single excitations greater than 0.198506
|
||
|
||
Printed all double excitations greater than 0.004880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1139 %
|
||
|
||
Double Excitation Contribution : 1.8861 %
|
||
|
||
||T1||/||T2|| : 7.2125
|
||
|
||
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 | | 0.696224 |
|
||
| 7 2 | 1 1 | 4 | | 0.696222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.031675 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.034715 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.031675 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.034715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
Printed all single excitations greater than 0.198105
|
||
|
||
Printed all double excitations greater than 0.027467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3855 %
|
||
|
||
Double Excitation Contribution : 5.6145 %
|
||
|
||
||T1||/||T2|| : 4.1001
|
||
|
||
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 | | 0.682973 |
|
||
| 7 2 | 2 1 | 5 | | 0.682932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.068151 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.081239 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.081235 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.068155 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.059030 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.049807 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.059031 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.049807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.194304
|
||
|
||
Printed all double excitations greater than 0.047390
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2745
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3395877840 9.2406536635
|
||
2 0.3770759071 10.2607573847
|
||
3 1.2198439487 33.1936423648
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.939640878084120
|
||
@@ 8 2 -108.902152754974509
|
||
@@ 8 3 -108.059384713366910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2407 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5723 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1059 % / 0.3218 %
|
||
|
||
||T1||/||T2|| : 15.2575
|
||
|
||
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 | | 0.698556 |
|
||
| 7 2 | 1 1 | 4 | | 0.698542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003609 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003610 |
|
||
| 7 4 3 1 | 3 1 1 2 | 24 2 | (-) 58 | -0.003101 |
|
||
| 1 4 5 1 | 2 1 1 2 | 26 2 | (-) 60 | -0.003102 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.005787 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.005805 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.005788 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.005805 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003219 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.008054 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.007740 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.009436 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.009250 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004731 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003139 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.006491 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003602 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003139 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003218 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.009834 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.009434 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.006018 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.009250 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.008055 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.007740 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.006490 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | -0.003329 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003602 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004731 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004819 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.003717 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004819 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.003717 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.009139 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.002880 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | 0.003706 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003316 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.004554 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003534 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.002817 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.004860 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.003439 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.003942 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004914 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 9 | (+) 472 | -0.002881 |
|
||
| 6 1 1 3 | 2 2 3 1 | 8 9 | (+) 474 | 0.003012 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | (+) 491 | 0.004072 |
|
||
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.006629 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.002986 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003947 |
|
||
| 6 1 1 3 | 1 5 3 1 | 7 12 | (-) 533 | 0.002796 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004878 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.003776 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.002827 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004301 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | -0.003423 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.004815 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.002618 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003873 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.008734 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003062 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.008617 |
|
||
| 5 7 2 5 | 4 2 1 2 | 13 17 | (+) 639 | 0.003227 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.002771 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | -0.003834 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.003717 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.002880 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | -0.003705 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003316 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.009139 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.004557 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003533 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.002816 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.003439 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.003942 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004913 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.004860 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.002771 |
|
||
| 7 1 1 2 | 1 4 2 1 | 4 10 | (+) 850 | -0.002882 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 10 | (+) 852 | 0.003013 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004878 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | (+) 869 | 0.004072 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.006630 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.003776 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | 0.003834 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003873 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.008735 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | -0.003422 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.004813 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.002618 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.008616 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003062 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.002827 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.002986 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 13 | (-) 910 | -0.002796 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003947 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004302 |
|
||
| 5 6 3 5 | 2 2 1 2 | 12 17 | (+) 998 | 0.003226 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.003717 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | -0.004569 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | -0.004784 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003388 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.004711 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.002856 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.002775 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.003916 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005156 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.006715 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | -0.002706 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.002891 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.003113 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006255 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.004780 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | -0.002946 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003205 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.003779 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.004557 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.003847 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.008332 |
|
||
| 6 2 3 2 | 3 1 1 1 | 9 16 | (-) 1200 | 0.002651 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | 0.002706 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.003778 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.009833 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.006018 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003388 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.004555 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | 0.004570 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | 0.004785 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.003847 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.003916 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.002890 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.003114 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.008333 |
|
||
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | 0.003329 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.004780 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | -0.002946 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003206 |
|
||
| 8 5 1 5 | 1 6 1 1 | 1 25 | (-) 1291 | 0.002651 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.004712 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006256 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.002856 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.002775 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005157 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.006715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.199572
|
||
|
||
|
||
Printed all double excitations greater than 0.002616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1312 % / 0.4536 %
|
||
|
||
||T1||/||T2|| : 13.0389
|
||
|
||
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 | | -0.699678 |
|
||
| 7 2 | 1 1 | 4 | | 0.699715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.015789 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.016997 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.015789 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.016997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.199414
|
||
|
||
|
||
Printed all double excitations greater than 0.015294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.1936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6410 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2169 % / 1.1421 %
|
||
|
||
||T1||/||T2|| : 8.5197
|
||
|
||
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 | | 0.695680 |
|
||
| 7 2 | 2 1 | 5 | | 0.695694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.028785 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.035319 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.035319 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.028785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198636
|
||
|
||
|
||
Printed all double excitations greater than 0.023315
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 31
|
||
Number of t2 amplitudes : 1964
|
||
Total number of amplitudes in ccsd : 1995
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.2792286620850319
|
||
Iter. 1: Coupled cluster CCSD energy : -109.2631833737921312
|
||
Iter. 2: Coupled cluster CCSD energy : -109.2716928349043144
|
||
Iter. 3: Coupled cluster CCSD energy : -109.2738002006146729
|
||
Iter. 4: Coupled cluster CCSD energy : -109.2744389893908021
|
||
Iter. 5: Coupled cluster CCSD energy : -109.2745275626329402
|
||
Iter. 6: Coupled cluster CCSD energy : -109.2745354697611191
|
||
Iter. 7: Coupled cluster CCSD energy : -109.2745379214262584
|
||
Iter. 8: Coupled cluster CCSD energy : -109.2745378081882848
|
||
Iter. 9: Coupled cluster CCSD energy : -109.2745377848209358
|
||
Iter. 10: Coupled cluster CCSD energy : -109.2745377632001009
|
||
Iter. 11: Coupled cluster CCSD energy : -109.2745377659234833
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.274537765923
|
||
Final 2-norm of the CC vector function: 1.26876471D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9523427046
|
||
|
||
Total RSTAR energy: -109.2792286621
|
||
|
||
Total CCSD energy: -109.2745377659
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.7255141570 19.7422444755
|
||
2 0.8116792768 22.0869166559
|
||
3 0.9042065504 24.6047118469
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.549023608936167
|
||
@@ 1 2 -108.462858489135257
|
||
@@ 1 3 -108.370331215566836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0679 %
|
||
|
||
Double Excitation Contribution : 98.9321 %
|
||
|
||
||T1||/||T2|| : 0.1039
|
||
|
||
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 | | -0.022590 |
|
||
| 2 2 | 1 1 | 16 | | 0.056690 |
|
||
| 2 2 | 2 1 | 17 | | -0.022085 |
|
||
| 3 3 | 1 1 | 18 | | 0.056690 |
|
||
| 3 3 | 2 1 | 19 | | -0.022085 |
|
||
| 5 5 | 1 2 | 26 | | -0.050414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.376912 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.376912 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.777200 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9480
|
||
|
||
Printed all single excitations greater than 0.020668
|
||
|
||
Printed all double excitations greater than 0.198929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.1898 %
|
||
|
||
Double Excitation Contribution : 95.8102 %
|
||
|
||
||T1||/||T2|| : 0.2091
|
||
|
||
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 | | 0.089879 |
|
||
| 5 5 | 1 2 | 26 | | -0.176988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.262815 |
|
||
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.262818 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.613434 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.613439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.040938
|
||
|
||
Printed all double excitations greater than 0.195765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.1055 %
|
||
|
||
Double Excitation Contribution : 91.8945 %
|
||
|
||
||T1||/||T2|| : 0.2970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.104285 |
|
||
| 3 3 | 1 1 | 18 | | 0.104261 |
|
||
| 5 5 | 1 2 | 26 | | -0.231083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.266889 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.249254 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.266838 |
|
||
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.528817 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.274663 |
|
||
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.528827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
Printed all single excitations greater than 0.056940
|
||
|
||
Printed all double excitations greater than 0.191723
|
||
|
||
--------------------------
|
||
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 0.7264291815 19.7671435578
|
||
2 0.8757010964 23.8290389884
|
||
3 0.9167698898 24.9465777043
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.548108584470768
|
||
@@ 1 2 -108.398836669481554
|
||
@@ 1 3 -108.357767876092510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3995 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0575 % / 99.5430 %
|
||
|
||
||T1||/||T2|| : 0.0633
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.043149 |
|
||
| 3 3 | 1 1 | 18 | | -0.043147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | 0.972983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.012641
|
||
|
||
|
||
Printed all double excitations greater than 0.199600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9055 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2887 % / 1.8058 %
|
||
|
||
||T1||/||T2|| : 6.8370
|
||
|
||
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 | | -0.258517 |
|
||
| 1 1 | 2 3 | 12 | | 0.332757 |
|
||
| 5 5 | 1 2 | 26 | | 0.870174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.050863 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.050863 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.034197 |
|
||
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.052034 |
|
||
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.052034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.197894
|
||
|
||
|
||
Printed all double excitations greater than 0.028945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 45.8797 %
|
||
|
||
Double Excitation Contribution (+/-): 52.0563 % / 2.0640 %
|
||
|
||
||T1||/||T2|| : 0.9207
|
||
|
||
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 | | -0.172096 |
|
||
| 2 2 | 1 1 | 16 | | -0.427387 |
|
||
| 3 3 | 1 1 | 18 | | -0.427368 |
|
||
| 5 5 | 1 2 | 26 | | 0.219028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.703944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.135469
|
||
|
||
|
||
Printed all double excitations greater than 0.147133
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5101682905 13.8823853656
|
||
2 0.8063813548 21.9427528655
|
||
3 0.8685101000 23.6333620216
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.764369475382807
|
||
@@ 2 2 -108.468156411111977
|
||
@@ 2 3 -108.406027665914806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.6809 %
|
||
|
||
Double Excitation Contribution : 16.3191 %
|
||
|
||
||T1||/||T2|| : 2.2645
|
||
|
||
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 | | 0.906787 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.292150 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.153152 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.136686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.182955
|
||
|
||
Printed all double excitations greater than 0.080794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.6588 %
|
||
|
||
Double Excitation Contribution : 90.3412 %
|
||
|
||
||T1||/||T2|| : 0.3270
|
||
|
||
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 | | -0.091708 |
|
||
| 6 5 | 1 2 | 16 | | 0.292527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.579408 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.198303 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.679359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.062157
|
||
|
||
Printed all double excitations greater than 0.190096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1084 %
|
||
|
||
Double Excitation Contribution : 97.8916 %
|
||
|
||
||T1||/||T2|| : 0.1468
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | -0.055490 |
|
||
| 2 1 | 1 3 | 5 | | -0.090276 |
|
||
| 6 5 | 1 2 | 16 | | 0.092598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.443566 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.208013 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.817094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
Printed all single excitations greater than 0.029041
|
||
|
||
Printed all double excitations greater than 0.197880
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4207137146 11.4482025314
|
||
2 0.7235200748 19.6879827402
|
||
3 0.7947350615 21.6258411047
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.853824051287489
|
||
@@ 2 2 -108.551017691080276
|
||
@@ 2 3 -108.479802704384340
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4482 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8993 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2314 % / 1.8694 %
|
||
|
||
||T1||/||T2|| : 6.8266
|
||
|
||
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 | | 0.979954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.045151 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.034983 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.083934 |
|
||
| 2 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | 0.030258 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.043723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.197888
|
||
|
||
|
||
Printed all double excitations greater than 0.028988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4683 %
|
||
|
||
Double Excitation Contribution (+/-): 16.9022 % / 80.6295 %
|
||
|
||
||T1||/||T2|| : 0.1591
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 9 | | 0.033752 |
|
||
| 2 1 | 1 3 | 5 | | 0.131192 |
|
||
| 2 1 | 2 3 | 6 | | -0.041552 |
|
||
| 4 3 | 1 1 | 12 | | 0.033752 |
|
||
| 6 5 | 1 2 | 16 | | 0.048974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.582830 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.399397 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.642593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
|
||
Printed all single excitations greater than 0.031422
|
||
|
||
|
||
Printed all double excitations greater than 0.197516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.6986 %
|
||
|
||
Double Excitation Contribution (+/-): 38.3348 % / 57.9666 %
|
||
|
||
||T1||/||T2|| : 0.1960
|
||
|
||
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 | | 0.186454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.602200 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.567595 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.468581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.038463
|
||
|
||
|
||
Printed all double excitations greater than 0.196267
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5101682905 13.8823853656
|
||
2 0.8063813548 21.9427528655
|
||
3 0.8685101000 23.6333620216
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.764369475382807
|
||
@@ 3 2 -108.468156411111977
|
||
@@ 3 3 -108.406027665914806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.6809 %
|
||
|
||
Double Excitation Contribution : 16.3191 %
|
||
|
||
||T1||/||T2|| : 2.2645
|
||
|
||
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 | | 0.906787 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.153152 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.292150 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.136686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.182955
|
||
|
||
Printed all double excitations greater than 0.080794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.6588 %
|
||
|
||
Double Excitation Contribution : 90.3412 %
|
||
|
||
||T1||/||T2|| : 0.3270
|
||
|
||
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 | | -0.091708 |
|
||
| 7 5 | 1 2 | 16 | | 0.292527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.579408 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.679359 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.198303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.062157
|
||
|
||
Printed all double excitations greater than 0.190096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1084 %
|
||
|
||
Double Excitation Contribution : 97.8916 %
|
||
|
||
||T1||/||T2|| : 0.1468
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | -0.055490 |
|
||
| 3 1 | 1 3 | 5 | | -0.090276 |
|
||
| 7 5 | 1 2 | 16 | | 0.092598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.208013 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.443566 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.817094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
Printed all single excitations greater than 0.029041
|
||
|
||
Printed all double excitations greater than 0.197880
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4207137146 11.4482025314
|
||
2 0.7235200748 19.6879827402
|
||
3 0.7947350615 21.6258411047
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.853824051287489
|
||
@@ 3 2 -108.551017691080276
|
||
@@ 3 3 -108.479802704384340
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4482 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8993 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2314 % / 1.8694 %
|
||
|
||
||T1||/||T2|| : 6.8266
|
||
|
||
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 | | 0.979954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.083934 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.045151 |
|
||
| 3 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | 0.030258 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.034983 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.043723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.197888
|
||
|
||
|
||
Printed all double excitations greater than 0.028988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4683 %
|
||
|
||
Double Excitation Contribution (+/-): 16.9022 % / 80.6295 %
|
||
|
||
||T1||/||T2|| : 0.1591
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 10 | | -0.033752 |
|
||
| 3 1 | 1 3 | 5 | | 0.131192 |
|
||
| 3 1 | 2 3 | 6 | | -0.041552 |
|
||
| 4 2 | 1 1 | 7 | | 0.033752 |
|
||
| 7 5 | 1 2 | 16 | | 0.048974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.582830 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.399397 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.642593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
|
||
Printed all single excitations greater than 0.031422
|
||
|
||
|
||
Printed all double excitations greater than 0.197516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.6986 %
|
||
|
||
Double Excitation Contribution (+/-): 38.3348 % / 57.9666 %
|
||
|
||
||T1||/||T2|| : 0.1960
|
||
|
||
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 | | 0.186454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.567595 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.602200 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.468581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.038463
|
||
|
||
|
||
Printed all double excitations greater than 0.196267
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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
|
||
3 8.87370475D-01 1.53498875D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.79286611
|
||
2 0.79856653
|
||
3 0.88737047
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 0.00153499
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7919586505 21.5502911173
|
||
2 0.7969003536 21.6847616977
|
||
3 0.8793981019 23.9296396247
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.482579115417238
|
||
@@ 4 2 -108.477637412367486
|
||
@@ 4 3 -108.395139664008255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2636 %
|
||
|
||
Double Excitation Contribution : 99.7364 %
|
||
|
||
||T1||/||T2|| : 0.0514
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 3 | | 0.045229 |
|
||
| 8 5 | 1 2 | 9 | | -0.022541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.380836 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.903876 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.010268
|
||
|
||
Printed all double excitations greater than 0.199736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.489838 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.489840 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.489840 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.489838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2387 %
|
||
|
||
Double Excitation Contribution : 98.7613 %
|
||
|
||
||T1||/||T2|| : 0.1120
|
||
|
||
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 | | 0.075978 |
|
||
| 3 2 | 1 1 | 4 | | 0.075978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.590669 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.353347 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.590669 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.353347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.022259
|
||
|
||
Printed all double excitations greater than 0.198757
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2763
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7264287488 19.7671317837
|
||
2 0.7630556899 20.7638015508
|
||
3 0.7848417509 21.3566304265
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.548109017163299
|
||
@@ 4 2 -108.511482076049120
|
||
@@ 4 3 -108.489696015070564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3993 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0575 % / 99.5432 %
|
||
|
||
||T1||/||T2|| : 0.0633
|
||
|
||
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 | | 0.043134 |
|
||
| 3 2 | 1 1 | 4 | | 0.043134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.499713 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.473270 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.499713 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.473270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.012638
|
||
|
||
|
||
Printed all double excitations greater than 0.199600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0015 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5847 % / 99.4138 %
|
||
|
||
||T1||/||T2|| : 0.0039
|
||
|
||
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 | | -0.002612 |
|
||
| 2 3 | 2 1 | 7 | | -0.000906 |
|
||
| 3 2 | 1 1 | 4 | | 0.002612 |
|
||
| 3 2 | 2 1 | 5 | | 0.000906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.370142 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.902334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.000782
|
||
|
||
|
||
Printed all double excitations greater than 0.199998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3566 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5389 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1574 % / 98.3037 %
|
||
|
||
||T1||/||T2|| : 0.1250
|
||
|
||
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 | | 0.084046 |
|
||
| 2 3 | 2 1 | 7 | | -0.025117 |
|
||
| 3 2 | 1 1 | 4 | | -0.084047 |
|
||
| 3 2 | 2 1 | 5 | | 0.025117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.512316 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.452540 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.512316 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.452540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.024811
|
||
|
||
|
||
Printed all double excitations greater than 0.198455
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3882490520 10.5647941232
|
||
2 0.6134043885 16.6915824925
|
||
3 0.8144466326 22.1622202383
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.886288713922411
|
||
@@ 5 2 -108.661133377388211
|
||
@@ 5 3 -108.460091133319452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7267 %
|
||
|
||
Double Excitation Contribution : 3.2733 %
|
||
|
||
||T1||/||T2|| : 5.4360
|
||
|
||
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 | | -0.690864 |
|
||
| 7 3 | 1 1 | 22 | | 0.690864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | 0.039615 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.039028 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.039028 |
|
||
| 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.039615 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.045496 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.061817 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.045496 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.061817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.196699
|
||
|
||
Printed all double excitations greater than 0.036185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0934 %
|
||
|
||
Double Excitation Contribution : 2.9066 %
|
||
|
||
||T1||/||T2|| : 5.7796
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 2 3 | 14 | | 0.214133 |
|
||
| 6 2 | 1 1 | 19 | | 0.659597 |
|
||
| 7 3 | 1 1 | 22 | | 0.659597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.049711 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.047029 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.049711 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.047029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.197072
|
||
|
||
Printed all double excitations greater than 0.034098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7754 %
|
||
|
||
Double Excitation Contribution : 6.2246 %
|
||
|
||
||T1||/||T2|| : 3.8814
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.952823 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.078316 |
|
||
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.061754 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.089844 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.089844 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.061468 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.051778 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.061468 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.051778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.193675
|
||
|
||
Printed all double excitations greater than 0.049898
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2763149266 7.5189116309
|
||
2 0.3276163021 8.9148930709
|
||
3 0.7535973733 20.5064276644
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.998222839315389
|
||
@@ 5 2 -108.946921463787476
|
||
@@ 5 3 -108.520940392625661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5189 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5120 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1316 % / 0.3563 %
|
||
|
||
||T1||/||T2|| : 14.2804
|
||
|
||
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 | | 0.695778 |
|
||
| 7 3 | 1 1 | 22 | | 0.695778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.006157 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005661 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.006157 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005661 |
|
||
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.004041 |
|
||
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.004041 |
|
||
| 1 1 5 1 | 5 2 1 2 | 29 7 | (-) 233 | 0.002848 |
|
||
| 1 1 5 1 | 2 2 2 2 | 31 7 | (-) 235 | 0.002848 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003781 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003781 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003527 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.002881 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.003850 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.002852 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.009083 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.007076 |
|
||
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003273 |
|
||
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.002900 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005881 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003523 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003561 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005637 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008033 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003527 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.002881 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.003850 |
|
||
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.002900 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005637 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008033 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010874 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.002852 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.005364 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.007076 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.010350 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.009083 |
|
||
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | -0.003273 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005881 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.003523 |
|
||
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003561 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005542 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004010 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005542 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004010 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003092 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.002932 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.010889 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003825 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.010889 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005330 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.002893 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003384 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003952 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.002934 |
|
||
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004287 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003766 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004509 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005725 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.006846 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003255 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.006846 |
|
||
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.002927 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.003546 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006307 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.002938 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.003995 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003981 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.005333 |
|
||
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003358 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.012648 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003298 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004067 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003016 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003286 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011040 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.011040 |
|
||
| 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | 0.002871 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003286 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | -0.007977 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.004968 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.010889 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003092 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.002932 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.010889 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003825 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005330 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.002893 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003384 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003952 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.006846 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.002934 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003766 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004509 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005725 |
|
||
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004287 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.006846 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003255 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.002938 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003286 |
|
||
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.002927 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.003546 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.006307 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.012648 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003981 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.005333 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003016 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.003995 |
|
||
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003358 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.011040 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003298 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004067 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003286 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007977 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.011040 |
|
||
| 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | 0.002871 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.004968 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.002881 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.002881 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.005364 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010874 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.010350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.199511
|
||
|
||
|
||
Printed all double excitations greater than 0.002794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4729 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0831 % / 0.4440 %
|
||
|
||
||T1||/||T2|| : 13.7378
|
||
|
||
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 | | 0.697942 |
|
||
| 7 3 | 1 1 | 22 | | -0.697942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.006016 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005736 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.006016 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005736 |
|
||
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003725 |
|
||
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | 0.003725 |
|
||
| 1 1 5 1 | 5 2 1 2 | 29 7 | (-) 233 | 0.002923 |
|
||
| 1 1 5 1 | 2 2 2 2 | 31 7 | (-) 235 | -0.002923 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.004113 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.004113 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004092 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003167 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.004390 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.008723 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.008558 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.013816 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.003068 |
|
||
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003883 |
|
||
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.003290 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005551 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003739 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003679 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005440 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008012 |
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014264 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003444 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004092 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003167 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.004390 |
|
||
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.003290 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005440 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008012 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014264 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.005458 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008558 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.003444 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.003681 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.013816 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.008723 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.003068 |
|
||
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003883 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.005551 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003739 |
|
||
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | 0.003679 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005418 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003893 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.005418 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.003893 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003063 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.003056 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011101 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003888 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.003706 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005210 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003057 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003707 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004005 |
|
||
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004435 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003873 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004586 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005690 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.006695 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003273 |
|
||
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.002979 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.003178 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006166 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.002917 |
|
||
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.005904 |
|
||
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.004484 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004131 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003634 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.005603 |
|
||
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003280 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.013229 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003301 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004137 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003150 |
|
||
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003807 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010836 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003487 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004150 |
|
||
| 2 6 5 5 | 2 2 2 1 | 20 14 | (-) 1334 | -0.002955 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.004891 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.003706 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003063 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | -0.003056 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011101 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003888 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.005210 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.003057 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003707 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.004005 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.003873 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004586 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.005690 |
|
||
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | -0.004435 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.006695 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003273 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.002917 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003487 |
|
||
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | -0.002979 |
|
||
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.005904 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | -0.003178 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006166 |
|
||
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.004484 |
|
||
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004150 |
|
||
| 5 1 3 3 | 3 2 1 1 | 13 9 | (-) 1587 | 0.002955 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.013229 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003634 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005603 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.004131 |
|
||
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | -0.003280 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003301 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004137 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003150 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003807 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010836 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.004891 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004749 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006386 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.003045 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.003849 |
|
||
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | -0.004294 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.004273 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006847 |
|
||
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003408 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004749 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006386 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.003045 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.003849 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.005458 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | 0.004294 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003408 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.003681 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.004273 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.199472
|
||
|
||
|
||
Printed all double excitations greater than 0.002904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5064 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0631 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2645 % / 2.6725 %
|
||
|
||
||T1||/||T2|| : 5.7488
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.966045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.044577 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.044577 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.083280 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.083280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.197041
|
||
|
||
|
||
Printed all double excitations greater than 0.034275
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3469469073 9.4409055960
|
||
2 0.8552211770 23.2717520307
|
||
3 0.9104209187 24.7738134111
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.927590858587962
|
||
@@ 6 2 -108.419316588965472
|
||
@@ 6 3 -108.364116847239316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1856 %
|
||
|
||
Double Excitation Contribution : 5.8144 %
|
||
|
||
||T1||/||T2|| : 4.0247
|
||
|
||
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 | | 0.962602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.055249 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.152711 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.094558 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.056395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.194098
|
||
|
||
Printed all double excitations greater than 0.048226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.3739 %
|
||
|
||
Double Excitation Contribution : 11.6261 %
|
||
|
||
||T1||/||T2|| : 2.7570
|
||
|
||
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 | | 0.902936 |
|
||
| 6 1 | 1 2 | 4 | | 0.214940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.228288 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.071895 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.104787 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.098063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.188015
|
||
|
||
Printed all double excitations greater than 0.068194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.4760 %
|
||
|
||
Double Excitation Contribution : 56.5240 %
|
||
|
||
||T1||/||T2|| : 0.8770
|
||
|
||
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 | | -0.341227 |
|
||
| 6 1 | 1 2 | 4 | | 0.537695 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.524120 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.179546 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.448707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
Printed all single excitations greater than 0.131873
|
||
|
||
Printed all double excitations greater than 0.150365
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2945665700 8.0155641119
|
||
2 0.8200042562 22.3134508691
|
||
3 0.8619086465 23.4537273341
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.979971195914260
|
||
@@ 6 2 -108.454533509727838
|
||
@@ 6 3 -108.412629119413765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7824 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2305 % / 0.9872 %
|
||
|
||
||T1||/||T2|| : 9.0071
|
||
|
||
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 | | 0.984806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.033323 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.054874 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.029687 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.023418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.198779
|
||
|
||
|
||
Printed all double excitations greater than 0.022069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6922 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2376 % / 2.0702 %
|
||
|
||
||T1||/||T2|| : 6.5063
|
||
|
||
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 | | 0.948797 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.087703 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.065564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
|
||
Printed all single excitations greater than 0.197679
|
||
|
||
|
||
Printed all double excitations greater than 0.030383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.0507 %
|
||
|
||
Double Excitation Contribution (+/-): 10.8683 % / 62.0810 %
|
||
|
||
||T1||/||T2|| : 0.6089
|
||
|
||
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 | | -0.119736 |
|
||
| 5 2 | 1 1 | 10 | | -0.128017 |
|
||
| 6 1 | 1 2 | 4 | | 0.474532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.446887 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.319018 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.605909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
|
||
Printed all single excitations greater than 0.104021
|
||
|
||
|
||
Printed all double excitations greater than 0.170821
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3469469073 9.4409055960
|
||
2 0.8552211770 23.2717520307
|
||
3 0.9104209187 24.7738134111
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.927590858587976
|
||
@@ 7 2 -108.419316588965458
|
||
@@ 7 3 -108.364116847239316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1856 %
|
||
|
||
Double Excitation Contribution : 5.8144 %
|
||
|
||
||T1||/||T2|| : 4.0247
|
||
|
||
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 | | 0.962602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.055249 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.152711 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.094558 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.056395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.194098
|
||
|
||
Printed all double excitations greater than 0.048226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.3739 %
|
||
|
||
Double Excitation Contribution : 11.6261 %
|
||
|
||
||T1||/||T2|| : 2.7570
|
||
|
||
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 | | 0.902936 |
|
||
| 7 1 | 1 2 | 4 | | 0.214940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.228288 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.071895 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.098063 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.104787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.188015
|
||
|
||
Printed all double excitations greater than 0.068194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.4760 %
|
||
|
||
Double Excitation Contribution : 56.5240 %
|
||
|
||
||T1||/||T2|| : 0.8770
|
||
|
||
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 | | -0.341227 |
|
||
| 7 1 | 1 2 | 4 | | 0.537695 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.524120 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.179546 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.448707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
Printed all single excitations greater than 0.131873
|
||
|
||
Printed all double excitations greater than 0.150365
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2945665700 8.0155641119
|
||
2 0.8200042562 22.3134508691
|
||
3 0.8619086465 23.4537273341
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.979971195914260
|
||
@@ 7 2 -108.454533509727838
|
||
@@ 7 3 -108.412629119413779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7824 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2305 % / 0.9872 %
|
||
|
||
||T1||/||T2|| : 9.0071
|
||
|
||
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 | | 0.984806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.033323 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.029687 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.054874 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.023418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.198779
|
||
|
||
|
||
Printed all double excitations greater than 0.022069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6922 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2376 % / 2.0702 %
|
||
|
||
||T1||/||T2|| : 6.5063
|
||
|
||
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 | | 0.948797 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.087703 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.065564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
|
||
Printed all single excitations greater than 0.197679
|
||
|
||
|
||
Printed all double excitations greater than 0.030383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.0507 %
|
||
|
||
Double Excitation Contribution (+/-): 10.8683 % / 62.0810 %
|
||
|
||
||T1||/||T2|| : 0.6089
|
||
|
||
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 | | -0.119736 |
|
||
| 5 3 | 1 1 | 11 | | -0.128017 |
|
||
| 7 1 | 1 2 | 4 | | 0.474532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.446887 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.319018 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.605909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
|
||
Printed all single excitations greater than 0.104021
|
||
|
||
|
||
Printed all double excitations greater than 0.170821
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3719909548 10.1223887941
|
||
2 0.3882489535 10.5647914429
|
||
3 1.0334938470 28.1227981485
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.902546811109318
|
||
@@ 8 2 -108.886288812420901
|
||
@@ 8 3 -108.241043918953736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9499 %
|
||
|
||
Double Excitation Contribution : 2.0501 %
|
||
|
||
||T1||/||T2|| : 6.9122
|
||
|
||
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 | | -0.694308 |
|
||
| 7 2 | 1 1 | 4 | | 0.694307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.007676 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.007676 |
|
||
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.006833 |
|
||
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.006833 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.011448 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.011054 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.011448 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.011054 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012361 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.007782 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.020817 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.015921 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.017148 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.021639 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013818 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.015811 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.005992 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.014400 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.006840 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.005992 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012361 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.007782 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.017148 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.021639 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.020816 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.015921 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013818 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.014400 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.006840 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.015811 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.010392 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.007507 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.010392 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.007507 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.021626 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.006842 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.021626 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009962 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.006169 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008041 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.013513 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.007589 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009419 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.011081 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.013513 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.011869 |
|
||
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009131 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006645 |
|
||
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.005795 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011869 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.009131 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.022257 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.006881 |
|
||
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.005795 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.022257 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006645 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.010327 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.006842 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.021626 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.021626 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009962 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.006169 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008041 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.007588 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009419 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.011081 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.013513 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.013513 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006645 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011869 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.009131 |
|
||
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009131 |
|
||
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.005795 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.011869 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.006881 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.022257 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006645 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.005795 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.022257 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.010327 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012360 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.005888 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.012638 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013818 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.009310 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.015782 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.007782 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.006644 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.006535 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019148 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.011117 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007007 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007355 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.018356 |
|
||
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.007229 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020559 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.007782 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.005888 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.012638 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012361 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.018356 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.009310 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.006644 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.006535 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020558 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.011118 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007007 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007355 |
|
||
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.007229 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013818 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019148 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.015783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
Printed all single excitations greater than 0.197939
|
||
|
||
Printed all double excitations greater than 0.005727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7267 %
|
||
|
||
Double Excitation Contribution : 3.2733 %
|
||
|
||
||T1||/||T2|| : 5.4360
|
||
|
||
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 | | 0.690865 |
|
||
| 7 2 | 1 1 | 4 | | 0.690864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.045497 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.061820 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.045497 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.061819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.196699
|
||
|
||
Printed all double excitations greater than 0.036185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0237 %
|
||
|
||
Double Excitation Contribution : 99.9763 %
|
||
|
||
||T1||/||T2|| : 0.0154
|
||
|
||
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 | | -0.010855 |
|
||
| 7 2 | 1 1 | 4 | | 0.010854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.684320 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.684321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.003081
|
||
|
||
Printed all double excitations greater than 0.199976
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3276165109 8.9148987516
|
||
2 0.3617389363 9.8434171795
|
||
3 0.8532484922 23.2180725468
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.946921255022872
|
||
@@ 8 2 -108.912798829617472
|
||
@@ 8 3 -108.421289273762895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4729 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0831 % / 0.4440 %
|
||
|
||
||T1||/||T2|| : 13.7379
|
||
|
||
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 | | 0.697943 |
|
||
| 7 2 | 1 1 | 4 | | 0.697941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 1 1 1 3 | 1 3 | (-) 69 | 0.002923 |
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.004113 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.004113 |
|
||
| 7 4 3 1 | 3 1 1 2 | 24 2 | (-) 58 | -0.003725 |
|
||
| 1 4 5 1 | 2 1 1 2 | 26 2 | (-) 60 | -0.003725 |
|
||
| 1 4 5 1 | 4 1 2 2 | 33 2 | (-) 67 | 0.002923 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.006017 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.005735 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.006017 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.005736 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003167 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.006791 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006913 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.010490 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008770 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004426 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007597 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003282 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003167 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.005458 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.010489 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003681 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008770 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.006791 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006913 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007597 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003282 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004425 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005418 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.003893 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005418 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.003893 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011101 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003063 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 369 | 0.003056 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | 0.003706 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003887 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005209 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003058 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003707 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004006 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.006695 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.003873 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004586 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005690 |
|
||
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.004434 |
|
||
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003272 |
|
||
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.002917 |
|
||
| 6 1 1 3 | 2 2 3 1 | 8 9 | (+) 474 | 0.002980 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | (+) 491 | 0.003178 |
|
||
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.006166 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003487 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004150 |
|
||
| 6 1 1 3 | 1 5 3 1 | 7 12 | (-) 533 | 0.002955 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.005904 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004484 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.004131 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004273 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | -0.003635 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.005603 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.003281 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.013226 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003301 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004136 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010836 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.003151 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | -0.003808 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.004891 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003063 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 728 | 0.003056 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | -0.003706 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003887 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011101 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005209 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003058 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003707 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004006 |
|
||
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.004434 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.003873 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004586 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005690 |
|
||
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003272 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.006695 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.003150 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 10 | (+) 852 | 0.002979 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.005904 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | (+) 869 | 0.003178 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.006166 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004484 |
|
||
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.002916 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | 0.003807 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.013228 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | -0.003635 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.005603 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.003281 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010836 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003301 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004136 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.004131 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003487 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 13 | (-) 910 | -0.002955 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004150 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004273 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.004891 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | -0.004749 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | -0.006386 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005657 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006847 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.004388 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005440 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008013 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | -0.003045 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | -0.003850 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003066 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.003290 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006431 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005551 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | -0.003739 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003679 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004093 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.006292 |
|
||
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | -0.003883 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010075 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | 0.003045 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | 0.003850 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004093 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.005457 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003681 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005657 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | 0.004749 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | 0.006386 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.006292 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.004390 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003067 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.003290 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010075 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005551 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | -0.003738 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003679 |
|
||
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | -0.003883 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006847 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006431 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005440 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.199472
|
||
|
||
|
||
Printed all double excitations greater than 0.002904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0859 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1047 % / 0.8093 %
|
||
|
||
||T1||/||T2|| : 10.4115
|
||
|
||
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 | | -0.698152 |
|
||
| 7 2 | 1 1 | 4 | | 0.698152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.023012 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.031164 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.023012 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.031164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.199084
|
||
|
||
|
||
Printed all double excitations greater than 0.019121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4454 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3526 % / 98.2021 %
|
||
|
||
||T1||/||T2|| : 0.1211
|
||
|
||
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 | | -0.067105 |
|
||
| 8 1 | 1 3 | 3 | | 0.099541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.690058 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.690059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.024045
|
||
|
||
|
||
Printed all double excitations greater than 0.198549
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 31
|
||
Number of t2 amplitudes : 1964
|
||
Total number of amplitudes in ccsd : 1995
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.2745377659234833
|
||
Iter. 1: Coupled cluster CC3 energy : -109.2887435000619121
|
||
Iter. 2: Coupled cluster CC3 energy : -109.2873701566429361
|
||
Iter. 3: Coupled cluster CC3 energy : -109.2878518111428576
|
||
Iter. 4: Coupled cluster CC3 energy : -109.2878820083863758
|
||
Iter. 5: Coupled cluster CC3 energy : -109.2878879612654401
|
||
Iter. 6: Coupled cluster CC3 energy : -109.2878924900258113
|
||
Iter. 7: Coupled cluster CC3 energy : -109.2878937816868046
|
||
Iter. 8: Coupled cluster CC3 energy : -109.2878940916514665
|
||
Iter. 9: Coupled cluster CC3 energy : -109.2878941080570456
|
||
Iter. 10: Coupled cluster CC3 energy : -109.2878941130007746
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.287894113001
|
||
Final 2-norm of the CC vector function: 1.36583481D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9523427046
|
||
|
||
Total RSTAR energy: -109.2745377659
|
||
|
||
Total CC3 energy: -109.2878941130
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1995
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.904207
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6507713849 17.7083901870
|
||
2 0.6942243553 18.8908056607
|
||
3 0.7224836629 19.6597805357
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.637122728113184
|
||
@@ 1 2 -108.593669757675215
|
||
@@ 1 3 -108.565410450135047
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6468 %
|
||
|
||
Double Excitation Contribution : 99.3532 %
|
||
|
||
||T1||/||T2|| : 0.0807
|
||
|
||
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 | | -0.022597 |
|
||
| 2 2 | 1 1 | 16 | | 0.045899 |
|
||
| 2 2 | 2 1 | 17 | | -0.019435 |
|
||
| 3 3 | 1 1 | 18 | | 0.045900 |
|
||
| 3 3 | 2 1 | 19 | | -0.019435 |
|
||
| 5 5 | 1 2 | 26 | | -0.030717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.371789 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.371788 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.785517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9486
|
||
|
||
Printed all single excitations greater than 0.016085
|
||
|
||
Printed all double excitations greater than 0.199352
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3521 %
|
||
|
||
Double Excitation Contribution : 99.6479 %
|
||
|
||
||T1||/||T2|| : 0.0594
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 3 | 13 | | 0.053414 |
|
||
| 5 5 | 4 2 | 29 | | 0.023570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.219856 |
|
||
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.219865 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.643843 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.643871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
Printed all single excitations greater than 0.011867
|
||
|
||
Printed all double excitations greater than 0.199648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2458 %
|
||
|
||
Double Excitation Contribution : 98.7542 %
|
||
|
||
||T1||/||T2|| : 0.1123
|
||
|
||
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 | | 0.059449 |
|
||
| 5 5 | 1 2 | 26 | | -0.089032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.221185 |
|
||
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.221185 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.636686 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.636684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.022323
|
||
|
||
Printed all double excitations greater than 0.198750
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.722484
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.654974 17.822744
|
||
2 0.700441 19.059981
|
||
3 0.728265 19.817089
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.728265
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.654853 17.819465
|
||
2 0.700257 19.054961
|
||
3 0.728092 19.812386
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.728092
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.654857 17.819562
|
||
2 0.700262 19.055107
|
||
3 0.728097 19.812519
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.559797405093718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6624 %
|
||
|
||
Double Excitation Contribution : 99.3376 %
|
||
|
||
||T1||/||T2|| : 0.0817
|
||
|
||
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 | | -0.022474 |
|
||
| 2 2 | 1 1 | 16 | | 0.046371 |
|
||
| 2 2 | 2 1 | 17 | | -0.019565 |
|
||
| 3 3 | 1 1 | 18 | | 0.046371 |
|
||
| 3 3 | 2 1 | 19 | | -0.019565 |
|
||
| 5 5 | 1 2 | 26 | | -0.031664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.371757 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.371757 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.785391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9486
|
||
|
||
Printed all single excitations greater than 0.016278
|
||
|
||
Printed all double excitations greater than 0.199337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3608 %
|
||
|
||
Double Excitation Contribution : 99.6392 %
|
||
|
||
||T1||/||T2|| : 0.0602
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 3 | 13 | | 0.053873 |
|
||
| 5 5 | 4 2 | 29 | | 0.024242 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.225205 |
|
||
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.225205 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.642333 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.642333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.012013
|
||
|
||
Printed all double excitations greater than 0.199639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3593 %
|
||
|
||
Double Excitation Contribution : 98.6407 %
|
||
|
||
||T1||/||T2|| : 0.1174
|
||
|
||
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 | | 0.061573 |
|
||
| 5 5 | 1 2 | 26 | | -0.093466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.226519 |
|
||
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.226519 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.635401 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.635401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
Printed all single excitations greater than 0.023318
|
||
|
||
Printed all double excitations greater than 0.198636
|
||
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= 0.700262
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.655455 17.835846
|
||
2 0.701141 19.079024
|
||
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= 0.701141
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.655438 17.835363
|
||
2 0.701114 19.078288
|
||
|
||
Converged root to diff. 0.000027 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.586779916488652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6646 %
|
||
|
||
Double Excitation Contribution : 99.3354 %
|
||
|
||
||T1||/||T2|| : 0.0818
|
||
|
||
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 | | -0.022480 |
|
||
| 2 2 | 1 1 | 16 | | 0.046439 |
|
||
| 2 2 | 2 1 | 17 | | -0.019580 |
|
||
| 3 3 | 1 1 | 18 | | 0.046439 |
|
||
| 3 3 | 2 1 | 19 | | -0.019580 |
|
||
| 5 5 | 1 2 | 26 | | -0.031776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.371739 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.371739 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.785385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9486
|
||
|
||
Printed all single excitations greater than 0.016305
|
||
|
||
Printed all double excitations greater than 0.199334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3621 %
|
||
|
||
Double Excitation Contribution : 99.6379 %
|
||
|
||
||T1||/||T2|| : 0.0603
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 3 | 13 | | 0.053941 |
|
||
| 5 5 | 4 2 | 29 | | 0.024335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.225923 |
|
||
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.225924 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.642109 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.642112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.012035
|
||
|
||
Printed all double excitations greater than 0.199638
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.655438
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.656409 17.861805
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.656409
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.656390 17.861283
|
||
|
||
Converged root to diff. 0.000019 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.631504003707960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8613 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6683 %
|
||
|
||
Double Excitation Contribution : 99.3317 %
|
||
|
||
||T1||/||T2|| : 0.0820
|
||
|
||
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 | | -0.022452 |
|
||
| 2 2 | 1 1 | 16 | | 0.046548 |
|
||
| 2 2 | 2 1 | 17 | | -0.019609 |
|
||
| 3 3 | 1 1 | 18 | | 0.046548 |
|
||
| 3 3 | 2 1 | 19 | | -0.019609 |
|
||
| 5 5 | 1 2 | 26 | | -0.032004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.371743 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.371743 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.785341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9486
|
||
|
||
Printed all single excitations greater than 0.016350
|
||
|
||
Printed all double excitations greater than 0.199331
|
||
|
||
--------------------------
|
||
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= 0.916770
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6546890063 17.8149940898
|
||
2 0.8315624541 22.6279654342
|
||
3 0.8393137591 22.8388891713
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.633205106653236
|
||
@@ 1 2 -108.456331658859341
|
||
@@ 1 3 -108.448580353912419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2611 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0566 % / 99.6823 %
|
||
|
||
||T1||/||T2|| : 0.0512
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.034500 |
|
||
| 2 2 | 2 1 | 17 | | -0.010490 |
|
||
| 3 3 | 1 1 | 18 | | -0.034500 |
|
||
| 3 3 | 2 1 | 19 | | 0.010490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | 0.975351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.010220
|
||
|
||
|
||
Printed all double excitations greater than 0.199739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.3843 %
|
||
|
||
Double Excitation Contribution (+/-): 84.2273 % / 3.3884 %
|
||
|
||
||T1||/||T2|| : 0.3760
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.213358 |
|
||
| 3 3 | 1 1 | 18 | | -0.213358 |
|
||
| 5 5 | 1 2 | 26 | | -0.136549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.899307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9584
|
||
|
||
|
||
Printed all single excitations greater than 0.070383
|
||
|
||
|
||
Printed all double excitations greater than 0.187206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.8113 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7071 % / 85.4816 %
|
||
|
||
||T1||/||T2|| : 0.3660
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.230273 |
|
||
| 2 2 | 2 1 | 17 | | -0.077467 |
|
||
| 3 3 | 1 1 | 18 | | -0.230273 |
|
||
| 3 3 | 2 1 | 19 | | 0.077467 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.902914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
|
||
Printed all single excitations greater than 0.068735
|
||
|
||
|
||
Printed all double excitations greater than 0.187818
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.839314
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.656461 17.863224
|
||
2 0.833807 22.689051
|
||
3 0.841416 22.896095
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.841416
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.656414 17.861945
|
||
2 0.833749 22.687462
|
||
3 0.841371 22.894882
|
||
|
||
Converged root to diff. 0.000045 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.446522648580171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8619 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2640 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0566 % / 99.6794 %
|
||
|
||
||T1||/||T2|| : 0.0515
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.034707 |
|
||
| 2 2 | 2 1 | 17 | | -0.010495 |
|
||
| 3 3 | 1 1 | 18 | | -0.034707 |
|
||
| 3 3 | 2 1 | 19 | | 0.010495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | 0.975276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.010277
|
||
|
||
|
||
Printed all double excitations greater than 0.199736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6875 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.1384 %
|
||
|
||
Double Excitation Contribution (+/-): 83.4905 % / 3.3711 %
|
||
|
||
||T1||/||T2|| : 0.3889
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.219125 |
|
||
| 3 3 | 1 1 | 18 | | -0.219124 |
|
||
| 5 5 | 1 2 | 26 | | -0.143472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.895323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
|
||
Printed all single excitations greater than 0.072494
|
||
|
||
|
||
Printed all double excitations greater than 0.186399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8949 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.2285 %
|
||
|
||
Double Excitation Contribution (+/-): 2.6953 % / 85.0763 %
|
||
|
||
||T1||/||T2|| : 0.3733
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.234689 |
|
||
| 2 2 | 2 1 | 17 | | -0.077673 |
|
||
| 3 3 | 1 1 | 18 | | -0.234690 |
|
||
| 3 3 | 2 1 | 19 | | 0.077673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.900686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
|
||
Printed all single excitations greater than 0.069938
|
||
|
||
|
||
Printed all double excitations greater than 0.187373
|
||
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= 0.833749
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.656585 17.866598
|
||
2 0.833962 22.693259
|
||
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= 0.833962
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.656581 17.866469
|
||
2 0.833957 22.693128
|
||
|
||
Converged root to diff. 0.000005 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.453936968181253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2640 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0566 % / 99.6794 %
|
||
|
||
||T1||/||T2|| : 0.0515
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.034707 |
|
||
| 2 2 | 2 1 | 17 | | -0.010495 |
|
||
| 3 3 | 1 1 | 18 | | -0.034707 |
|
||
| 3 3 | 2 1 | 19 | | 0.010495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | 0.975276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.010277
|
||
|
||
|
||
Printed all double excitations greater than 0.199736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.1875 %
|
||
|
||
Double Excitation Contribution (+/-): 83.4433 % / 3.3693 %
|
||
|
||
||T1||/||T2|| : 0.3898
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.219623 |
|
||
| 3 3 | 1 1 | 18 | | -0.219623 |
|
||
| 5 5 | 1 2 | 26 | | -0.143579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.895064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
|
||
Printed all single excitations greater than 0.072629
|
||
|
||
|
||
Printed all double excitations greater than 0.186347
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.656581
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.660332 17.968559
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.660332
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.660257 17.966508
|
||
|
||
Converged root to diff. 0.000075 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.627637085206999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2703 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0565 % / 99.6732 %
|
||
|
||
||T1||/||T2|| : 0.0521
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.035150 |
|
||
| 2 2 | 2 1 | 17 | | -0.010503 |
|
||
| 3 3 | 1 1 | 18 | | -0.035150 |
|
||
| 3 3 | 2 1 | 19 | | 0.010503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | 0.975114 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.010398
|
||
|
||
|
||
Printed all double excitations greater than 0.199730
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.868510
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4988179106 13.5735258163
|
||
2 0.7135433438 19.4165020791
|
||
3 0.7775378239 21.1578804652
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.789076202395449
|
||
@@ 2 2 -108.574350769183070
|
||
@@ 2 3 -108.510356289055068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.9072 %
|
||
|
||
Double Excitation Contribution : 26.0928 %
|
||
|
||
||T1||/||T2|| : 1.6830
|
||
|
||
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 | | 0.851581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.379750 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.195765 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.195649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.171939
|
||
|
||
Printed all double excitations greater than 0.102162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.8109 %
|
||
|
||
Double Excitation Contribution : 84.1891 %
|
||
|
||
||T1||/||T2|| : 0.4334
|
||
|
||
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 | | 0.389415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.496098 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.243647 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.695641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.079526
|
||
|
||
Printed all double excitations greater than 0.183509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5232 %
|
||
|
||
Double Excitation Contribution : 98.4768 %
|
||
|
||
||T1||/||T2|| : 0.1244
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | -0.029286 |
|
||
| 2 1 | 1 3 | 5 | | -0.050707 |
|
||
| 6 5 | 1 2 | 16 | | 0.104840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.449649 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.230004 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.820476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.024684
|
||
|
||
Printed all double excitations greater than 0.198471
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.777538
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.499334 13.587569
|
||
2 0.716407 19.494419
|
||
3 0.780339 21.234117
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.780339
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.499318 13.587143
|
||
2 0.716328 19.492272
|
||
3 0.780256 21.231844
|
||
|
||
Converged root to diff. 0.000084 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.507638188625165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 74.3427 %
|
||
|
||
Double Excitation Contribution : 25.6573 %
|
||
|
||
||T1||/||T2|| : 1.7022
|
||
|
||
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 | | 0.854126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.376260 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.193968 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.193454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.172444
|
||
|
||
Printed all double excitations greater than 0.101306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.4726 %
|
||
|
||
Double Excitation Contribution : 84.5274 %
|
||
|
||
||T1||/||T2|| : 0.4278
|
||
|
||
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 | | 0.384988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.500042 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.242588 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.695288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.078670
|
||
|
||
Printed all double excitations greater than 0.183878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5335 %
|
||
|
||
Double Excitation Contribution : 98.4665 %
|
||
|
||
||T1||/||T2|| : 0.1248
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | -0.030033 |
|
||
| 2 1 | 1 3 | 5 | | -0.051572 |
|
||
| 6 5 | 1 2 | 16 | | 0.104647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.450063 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.229255 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.820227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.024767
|
||
|
||
Printed all double excitations greater than 0.198461
|
||
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= 0.716328
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.499664 13.596537
|
||
2 0.718234 19.544134
|
||
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= 0.718234
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.499654 13.596264
|
||
2 0.718186 19.542845
|
||
|
||
Converged root to diff. 0.000047 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.569707770167284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 74.6257 %
|
||
|
||
Double Excitation Contribution : 25.3743 %
|
||
|
||
||T1||/||T2|| : 1.7149
|
||
|
||
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 | | 0.855775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.373969 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.192845 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.191964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.172772
|
||
|
||
Printed all double excitations greater than 0.100746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.2561 %
|
||
|
||
Double Excitation Contribution : 84.7439 %
|
||
|
||
||T1||/||T2|| : 0.4243
|
||
|
||
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 | | 0.382116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.502542 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.241895 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.695058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.078118
|
||
|
||
Printed all double excitations greater than 0.184113
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.499654
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.500731 13.625579
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.500731
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.500726 13.625449
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.787168045515145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.4914 %
|
||
|
||
Double Excitation Contribution : 24.5086 %
|
||
|
||
||T1||/||T2|| : 1.7550
|
||
|
||
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 | | 0.860799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.366884 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.189363 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.187336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.173772
|
||
|
||
Printed all double excitations greater than 0.099012
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.794735
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4187900886 11.3958580030
|
||
2 0.6337563354 17.2453871373
|
||
3 0.6920043911 18.8303973620
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.869104024443828
|
||
@@ 2 2 -108.654137777627724
|
||
@@ 2 3 -108.595889721872794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9547 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2887 % / 2.7565 %
|
||
|
||
||T1||/||T2|| : 5.6425
|
||
|
||
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 | | 0.975088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.051113 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.041407 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.110317 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.062738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.196931
|
||
|
||
|
||
Printed all double excitations greater than 0.034901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7080 %
|
||
|
||
Double Excitation Contribution (+/-): 21.3316 % / 76.9605 %
|
||
|
||
||T1||/||T2|| : 0.1318
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 9 | | 0.030302 |
|
||
| 2 1 | 1 3 | 5 | | 0.096472 |
|
||
| 2 1 | 2 3 | 6 | | -0.036969 |
|
||
| 4 3 | 1 1 | 12 | | 0.030302 |
|
||
| 6 5 | 1 2 | 16 | | 0.063506 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.586262 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.450738 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.604515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
|
||
Printed all single excitations greater than 0.026138
|
||
|
||
|
||
Printed all double excitations greater than 0.198285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8304 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.7199 %
|
||
|
||
Double Excitation Contribution (+/-): 35.6974 % / 57.5827 %
|
||
|
||
||T1||/||T2|| : 0.2684
|
||
|
||
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 | | 0.255428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.584123 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.527197 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.517860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.051845
|
||
|
||
|
||
Printed all double excitations greater than 0.193163
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.692004
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.418959 11.400462
|
||
2 0.636889 17.330620
|
||
3 0.695700 18.930957
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.695700
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.418964 11.400592
|
||
2 0.636781 17.327704
|
||
3 0.695572 18.927475
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.695572
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.418964 11.400587
|
||
2 0.636785 17.327805
|
||
3 0.695576 18.927596
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.592317726465978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0013 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2863 % / 2.7125 %
|
||
|
||
||T1||/||T2|| : 5.6875
|
||
|
||
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 | | 0.975333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.050767 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.041153 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.109148 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.061935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.196978
|
||
|
||
|
||
Printed all double excitations greater than 0.034634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7322 %
|
||
|
||
Double Excitation Contribution (+/-): 21.0309 % / 77.2369 %
|
||
|
||
||T1||/||T2|| : 0.1328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 9 | | 0.030414 |
|
||
| 2 1 | 1 3 | 5 | | 0.097523 |
|
||
| 2 1 | 2 3 | 6 | | -0.037008 |
|
||
| 4 3 | 1 1 | 12 | | 0.030414 |
|
||
| 6 5 | 1 2 | 16 | | 0.063604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.585942 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.447473 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.607664 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
|
||
Printed all single excitations greater than 0.026322
|
||
|
||
|
||
Printed all double excitations greater than 0.198260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.5248 %
|
||
|
||
Double Excitation Contribution (+/-): 35.9234 % / 57.5518 %
|
||
|
||
||T1||/||T2|| : 0.2642
|
||
|
||
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 | | 0.251661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.585848 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.529854 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.514742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.051087
|
||
|
||
|
||
Printed all double excitations greater than 0.193365
|
||
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= 0.636785
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.419049 11.402913
|
||
2 0.638481 17.373945
|
||
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= 0.638481
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.419052 11.402992
|
||
2 0.638433 17.372659
|
||
|
||
Converged root to diff. 0.000047 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.649460622183241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0250 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2852 % / 2.6898 %
|
||
|
||
||T1||/||T2|| : 5.7108
|
||
|
||
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 | | 0.975459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.050615 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.041048 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.108535 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.061501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.197003
|
||
|
||
|
||
Printed all double excitations greater than 0.034496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7438 %
|
||
|
||
Double Excitation Contribution (+/-): 20.8705 % / 77.3856 %
|
||
|
||
||T1||/||T2|| : 0.1332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 9 | | 0.030467 |
|
||
| 2 1 | 1 3 | 5 | | 0.098057 |
|
||
| 2 1 | 2 3 | 6 | | -0.037036 |
|
||
| 4 3 | 1 1 | 12 | | 0.030467 |
|
||
| 6 5 | 1 2 | 16 | | 0.063591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.585826 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.445722 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.609304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
|
||
Printed all single excitations greater than 0.026411
|
||
|
||
|
||
Printed all double excitations greater than 0.198248
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.419052
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.419395 11.412331
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.419395
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.419396 11.412343
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.868498197042186
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1062 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2808 % / 2.6130 %
|
||
|
||
||T1||/||T2|| : 5.7928
|
||
|
||
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 | | 0.975885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.050007 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.040602 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.106462 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.060054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.197085
|
||
|
||
|
||
Printed all double excitations greater than 0.034023
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.868510
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4988179106 13.5735258163
|
||
2 0.7135433438 19.4165020791
|
||
3 0.7775378239 21.1578804652
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.789076202395449
|
||
@@ 3 2 -108.574350769183070
|
||
@@ 3 3 -108.510356289055053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.9072 %
|
||
|
||
Double Excitation Contribution : 26.0928 %
|
||
|
||
||T1||/||T2|| : 1.6830
|
||
|
||
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 | | 0.851581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.195765 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.379750 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.195649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.171939
|
||
|
||
Printed all double excitations greater than 0.102162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.8109 %
|
||
|
||
Double Excitation Contribution : 84.1891 %
|
||
|
||
||T1||/||T2|| : 0.4334
|
||
|
||
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 | | 0.389415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.496098 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.695641 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.243647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.079526
|
||
|
||
Printed all double excitations greater than 0.183509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5232 %
|
||
|
||
Double Excitation Contribution : 98.4768 %
|
||
|
||
||T1||/||T2|| : 0.1244
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | -0.029286 |
|
||
| 3 1 | 1 3 | 5 | | -0.050707 |
|
||
| 7 5 | 1 2 | 16 | | 0.104840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.230004 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.449649 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.820476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.024684
|
||
|
||
Printed all double excitations greater than 0.198471
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.777538
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.499334 13.587569
|
||
2 0.716407 19.494419
|
||
3 0.780339 21.234117
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.780339
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.499318 13.587143
|
||
2 0.716328 19.492272
|
||
3 0.780256 21.231844
|
||
|
||
Converged root to diff. 0.000084 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.507638188625151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 74.3427 %
|
||
|
||
Double Excitation Contribution : 25.6573 %
|
||
|
||
||T1||/||T2|| : 1.7022
|
||
|
||
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 | | 0.854126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.193968 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.376260 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.193454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.172444
|
||
|
||
Printed all double excitations greater than 0.101306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.4726 %
|
||
|
||
Double Excitation Contribution : 84.5274 %
|
||
|
||
||T1||/||T2|| : 0.4278
|
||
|
||
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 | | 0.384988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.500042 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.695288 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.242588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.078670
|
||
|
||
Printed all double excitations greater than 0.183878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5335 %
|
||
|
||
Double Excitation Contribution : 98.4665 %
|
||
|
||
||T1||/||T2|| : 0.1248
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | -0.030033 |
|
||
| 3 1 | 1 3 | 5 | | -0.051572 |
|
||
| 7 5 | 1 2 | 16 | | 0.104647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.229255 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.450063 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.820227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.024767
|
||
|
||
Printed all double excitations greater than 0.198461
|
||
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= 0.716328
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.499664 13.596537
|
||
2 0.718234 19.544134
|
||
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= 0.718234
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.499654 13.596264
|
||
2 0.718186 19.542845
|
||
|
||
Converged root to diff. 0.000047 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.569707770167284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 74.6257 %
|
||
|
||
Double Excitation Contribution : 25.3743 %
|
||
|
||
||T1||/||T2|| : 1.7149
|
||
|
||
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 | | 0.855775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.192845 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.373969 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.191964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.172772
|
||
|
||
Printed all double excitations greater than 0.100746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.2561 %
|
||
|
||
Double Excitation Contribution : 84.7439 %
|
||
|
||
||T1||/||T2|| : 0.4243
|
||
|
||
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 | | 0.382116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.502542 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.695058 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.241895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.078118
|
||
|
||
Printed all double excitations greater than 0.184113
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.499654
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.500731 13.625579
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.500731
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.500726 13.625449
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.787168045515145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.4914 %
|
||
|
||
Double Excitation Contribution : 24.5086 %
|
||
|
||
||T1||/||T2|| : 1.7550
|
||
|
||
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 | | 0.860799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.189363 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.366884 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.187336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.173772
|
||
|
||
Printed all double excitations greater than 0.099012
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.794735
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4187900886 11.3958580030
|
||
2 0.6337563354 17.2453871373
|
||
3 0.6920043911 18.8303973620
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.869104024443828
|
||
@@ 3 2 -108.654137777627724
|
||
@@ 3 3 -108.595889721872794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9547 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2887 % / 2.7565 %
|
||
|
||
||T1||/||T2|| : 5.6425
|
||
|
||
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 | | 0.975088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.110317 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.051113 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.041407 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.062738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.196931
|
||
|
||
|
||
Printed all double excitations greater than 0.034901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7080 %
|
||
|
||
Double Excitation Contribution (+/-): 21.3316 % / 76.9605 %
|
||
|
||
||T1||/||T2|| : 0.1318
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 10 | | -0.030302 |
|
||
| 3 1 | 1 3 | 5 | | 0.096472 |
|
||
| 3 1 | 2 3 | 6 | | -0.036969 |
|
||
| 4 2 | 1 1 | 7 | | 0.030302 |
|
||
| 7 5 | 1 2 | 16 | | 0.063506 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.586262 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.450738 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.604515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
|
||
Printed all single excitations greater than 0.026138
|
||
|
||
|
||
Printed all double excitations greater than 0.198285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8304 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.7199 %
|
||
|
||
Double Excitation Contribution (+/-): 35.6974 % / 57.5827 %
|
||
|
||
||T1||/||T2|| : 0.2684
|
||
|
||
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 | | 0.255428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.527197 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.584123 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.517860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.051845
|
||
|
||
|
||
Printed all double excitations greater than 0.193163
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.692004
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.418959 11.400462
|
||
2 0.636889 17.330620
|
||
3 0.695700 18.930957
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.695700
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.418964 11.400592
|
||
2 0.636781 17.327704
|
||
3 0.695572 18.927475
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.695572
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.418964 11.400587
|
||
2 0.636785 17.327805
|
||
3 0.695576 18.927596
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.592317726465993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0013 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2863 % / 2.7125 %
|
||
|
||
||T1||/||T2|| : 5.6875
|
||
|
||
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 | | 0.975333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.109148 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.050767 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.041153 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.061935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.196978
|
||
|
||
|
||
Printed all double excitations greater than 0.034634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7322 %
|
||
|
||
Double Excitation Contribution (+/-): 21.0309 % / 77.2369 %
|
||
|
||
||T1||/||T2|| : 0.1328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 10 | | -0.030414 |
|
||
| 3 1 | 1 3 | 5 | | 0.097523 |
|
||
| 3 1 | 2 3 | 6 | | -0.037008 |
|
||
| 4 2 | 1 1 | 7 | | 0.030414 |
|
||
| 7 5 | 1 2 | 16 | | 0.063604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.585942 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.447473 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.607664 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
|
||
Printed all single excitations greater than 0.026322
|
||
|
||
|
||
Printed all double excitations greater than 0.198260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.5248 %
|
||
|
||
Double Excitation Contribution (+/-): 35.9234 % / 57.5518 %
|
||
|
||
||T1||/||T2|| : 0.2642
|
||
|
||
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 | | 0.251661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.529854 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.585848 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.514742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.051087
|
||
|
||
|
||
Printed all double excitations greater than 0.193365
|
||
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= 0.636785
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.419049 11.402913
|
||
2 0.638481 17.373945
|
||
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= 0.638481
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.419052 11.402992
|
||
2 0.638433 17.372659
|
||
|
||
Converged root to diff. 0.000047 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.649460622183241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0250 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2852 % / 2.6898 %
|
||
|
||
||T1||/||T2|| : 5.7108
|
||
|
||
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 | | 0.975459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.108535 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.050615 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.041048 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.061501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.197003
|
||
|
||
|
||
Printed all double excitations greater than 0.034496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7438 %
|
||
|
||
Double Excitation Contribution (+/-): 20.8705 % / 77.3856 %
|
||
|
||
||T1||/||T2|| : 0.1332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 10 | | -0.030467 |
|
||
| 3 1 | 1 3 | 5 | | 0.098057 |
|
||
| 3 1 | 2 3 | 6 | | -0.037036 |
|
||
| 4 2 | 1 1 | 7 | | 0.030467 |
|
||
| 7 5 | 1 2 | 16 | | 0.063591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.585826 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.445722 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.609304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
|
||
Printed all single excitations greater than 0.026411
|
||
|
||
|
||
Printed all double excitations greater than 0.198248
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.419052
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.419395 11.412331
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.419395
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.419396 11.412343
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.868498197042200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1062 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2808 % / 2.6130 %
|
||
|
||
||T1||/||T2|| : 5.7928
|
||
|
||
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 | | 0.975885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.106462 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.050007 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.040602 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.060054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.197085
|
||
|
||
|
||
Printed all double excitations greater than 0.034023
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.879398
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6951290813 18.9154245075
|
||
2 0.7306113354 19.8809457544
|
||
3 0.8005523424 21.7841373699
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.592765031672513
|
||
@@ 4 2 -108.557282777649547
|
||
@@ 4 3 -108.487341770574716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1825 %
|
||
|
||
Double Excitation Contribution : 99.8175 %
|
||
|
||
||T1||/||T2|| : 0.0428
|
||
|
||
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 | | 0.038433 |
|
||
| 8 5 | 1 2 | 9 | | -0.017012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.317191 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.925031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.008544
|
||
|
||
Printed all double excitations greater than 0.199817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.490471 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.490471 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.490471 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.490471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0122 %
|
||
|
||
Double Excitation Contribution : 99.9878 %
|
||
|
||
||T1||/||T2|| : 0.0111
|
||
|
||
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 | | 0.003263 |
|
||
| 3 2 | 1 1 | 4 | | 0.003263 |
|
||
| 8 5 | 1 2 | 9 | | -0.009768 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.438678 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.522009 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.438677 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.522009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.002213
|
||
|
||
Printed all double excitations greater than 0.199988
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.800552
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.697882 18.990346
|
||
2 0.732247 19.925457
|
||
3 0.802760 21.844212
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.802760
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.697808 18.988314
|
||
2 0.732202 19.924236
|
||
3 0.802700 21.842584
|
||
|
||
Converged root to diff. 0.000060 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.485193904082550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1846 %
|
||
|
||
Double Excitation Contribution : 99.8154 %
|
||
|
||
||T1||/||T2|| : 0.0430
|
||
|
||
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 | | 0.038585 |
|
||
| 8 5 | 1 2 | 9 | | -0.017235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.320725 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.924076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.008593
|
||
|
||
Printed all double excitations greater than 0.199815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.490446 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.490446 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.490446 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.490446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8426 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 | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.004028 |
|
||
| 3 2 | 1 1 | 4 | | 0.004028 |
|
||
| 8 5 | 1 2 | 9 | | -0.009458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.442478 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.519780 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.442479 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.519779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.002270
|
||
|
||
Printed all double excitations greater than 0.199987
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.732202
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.700131 19.051539
|
||
2 0.733606 19.962429
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.733606
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.700086 19.050312
|
||
2 0.733578 19.961683
|
||
|
||
Converged root to diff. 0.000027 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.554315745775270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1863 %
|
||
|
||
Double Excitation Contribution : 99.8137 %
|
||
|
||
||T1||/||T2|| : 0.0432
|
||
|
||
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 | | 0.038716 |
|
||
| 8 5 | 1 2 | 9 | | -0.017412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.323538 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.923311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.008633
|
||
|
||
Printed all double excitations greater than 0.199814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.490429 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.490429 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.490429 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.490429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.700086
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.701147 19.079192
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.701147
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.701114 19.078287
|
||
|
||
Converged root to diff. 0.000033 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.586779952672970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1871 %
|
||
|
||
Double Excitation Contribution : 99.8129 %
|
||
|
||
||T1||/||T2|| : 0.0433
|
||
|
||
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 | | 0.038773 |
|
||
| 8 5 | 1 2 | 9 | | -0.017492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.324766 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.922968 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.008651
|
||
|
||
Printed all double excitations greater than 0.199813
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.784842
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6576589628 17.8958107167
|
||
2 0.6659331204 18.1209619963
|
||
3 0.7124217869 19.3859829619
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.630235150170634
|
||
@@ 4 2 -108.621960992640524
|
||
@@ 4 3 -108.575472326136719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2660 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0566 % / 99.6775 %
|
||
|
||
||T1||/||T2|| : 0.0516
|
||
|
||
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 | | 0.034844 |
|
||
| 2 3 | 2 1 | 7 | | -0.010500 |
|
||
| 3 2 | 1 1 | 4 | | 0.034844 |
|
||
| 3 2 | 2 1 | 5 | | -0.010500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.498873 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.476352 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.498873 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.476352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.010315
|
||
|
||
|
||
Printed all double excitations greater than 0.199734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0100 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5128 % / 99.4771 %
|
||
|
||
||T1||/||T2|| : 0.0100
|
||
|
||
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 | | -0.007086 |
|
||
| 3 2 | 1 1 | 4 | | 0.007086 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.300987 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.911472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
|
||
Printed all single excitations greater than 0.002004
|
||
|
||
|
||
Printed all double excitations greater than 0.199990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8195 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2037 % / 98.9768 %
|
||
|
||
||T1||/||T2|| : 0.0909
|
||
|
||
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 | | 0.060380 |
|
||
| 2 3 | 2 1 | 7 | | -0.021250 |
|
||
| 3 2 | 1 1 | 4 | | -0.060380 |
|
||
| 3 2 | 2 1 | 5 | | 0.021250 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.492229 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.460309 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.492229 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.460309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
|
||
Printed all single excitations greater than 0.018105
|
||
|
||
|
||
Printed all double excitations greater than 0.199179
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.712422
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.659192 17.937523
|
||
2 0.668435 18.189041
|
||
3 0.714163 19.433359
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.714163
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.659156 17.936541
|
||
2 0.668376 18.187447
|
||
3 0.714122 19.432260
|
||
|
||
Converged root to diff. 0.000040 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.573771687394711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9365 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2678 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0565 % / 99.6756 %
|
||
|
||
||T1||/||T2|| : 0.0518
|
||
|
||
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 | | 0.034976 |
|
||
| 2 3 | 2 1 | 7 | | -0.010499 |
|
||
| 3 2 | 1 1 | 4 | | 0.034976 |
|
||
| 3 2 | 2 1 | 5 | | -0.010499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.498846 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.476317 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.498846 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.476317 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.010351
|
||
|
||
|
||
Printed all double excitations greater than 0.199732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1874 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0095 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5163 % / 99.4742 %
|
||
|
||
||T1||/||T2|| : 0.0097
|
||
|
||
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 | | -0.006884 |
|
||
| 3 2 | 1 1 | 4 | | 0.006884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.304310 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.911176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
|
||
Printed all single excitations greater than 0.001947
|
||
|
||
|
||
Printed all double excitations greater than 0.199991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8338 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2013 % / 98.9649 %
|
||
|
||
||T1||/||T2|| : 0.0917
|
||
|
||
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 | | 0.060931 |
|
||
| 2 3 | 2 1 | 7 | | -0.021361 |
|
||
| 3 2 | 1 1 | 4 | | -0.060931 |
|
||
| 3 2 | 2 1 | 5 | | 0.021361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.493138 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.460295 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.493138 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.460295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9584
|
||
|
||
|
||
Printed all single excitations greater than 0.018262
|
||
|
||
|
||
Printed all double excitations greater than 0.199164
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.668376
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.660094 17.962072
|
||
2 0.669889 18.228599
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.669889
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.660063 17.961240
|
||
2 0.669839 18.227256
|
||
|
||
Converged root to diff. 0.000049 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.618054752254167
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2695 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0565 % / 99.6740 %
|
||
|
||
||T1||/||T2|| : 0.0520
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.035093 |
|
||
| 2 3 | 2 1 | 7 | | -0.010501 |
|
||
| 3 2 | 1 1 | 4 | | 0.035093 |
|
||
| 3 2 | 2 1 | 5 | | -0.010501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.498837 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.476287 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.498837 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.476287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.010383
|
||
|
||
|
||
Printed all double excitations greater than 0.199730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0092 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5184 % / 99.4725 %
|
||
|
||
||T1||/||T2|| : 0.0096
|
||
|
||
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 | | -0.006767 |
|
||
| 3 2 | 1 1 | 4 | | 0.006767 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.306185 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.911027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
|
||
Printed all single excitations greater than 0.001914
|
||
|
||
|
||
Printed all double excitations greater than 0.199991
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.660063
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.660262 17.966632
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.660262
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.660258 17.966523
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.627636515747398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2695 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0565 % / 99.6740 %
|
||
|
||
||T1||/||T2|| : 0.0520
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.035093 |
|
||
| 2 3 | 2 1 | 7 | | -0.010501 |
|
||
| 3 2 | 1 1 | 4 | | 0.035093 |
|
||
| 3 2 | 2 1 | 5 | | -0.010501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.498837 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.476287 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.498837 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.476287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.010383
|
||
|
||
|
||
Printed all double excitations greater than 0.199730
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.814447
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3790316121 10.3139748246
|
||
2 0.5777735839 15.7220189780
|
||
3 0.8095725861 22.0295906868
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.908862500899673
|
||
@@ 5 2 -108.710120529094368
|
||
@@ 5 3 -108.478321526879341
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3517 %
|
||
|
||
Double Excitation Contribution : 3.6483 %
|
||
|
||
||T1||/||T2|| : 5.1391
|
||
|
||
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 | | -0.690067 |
|
||
| 7 3 | 1 1 | 22 | | 0.690067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.039286 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.039286 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.049606 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.074947 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.049606 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.074947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.196318
|
||
|
||
Printed all double excitations greater than 0.038201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8068 %
|
||
|
||
Double Excitation Contribution : 3.1932 %
|
||
|
||
||T1||/||T2|| : 5.5060
|
||
|
||
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 | | 0.666808 |
|
||
| 7 3 | 1 1 | 22 | | 0.666808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.053508 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.057481 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.053508 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.057481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9495
|
||
|
||
Printed all single excitations greater than 0.196781
|
||
|
||
Printed all double excitations greater than 0.035739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5846 %
|
||
|
||
Double Excitation Contribution : 8.4154 %
|
||
|
||
||T1||/||T2|| : 3.2989
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.943991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.084689 |
|
||
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.064271 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.104191 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.104191 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.092611 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.059849 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.092611 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.059849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.191400
|
||
|
||
Printed all double excitations greater than 0.058019
|
||
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= 0.809573
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.379069 10.314982
|
||
2 0.577873 15.724726
|
||
3 0.809583 22.029882
|
||
|
||
Converged root to diff. -0.000011 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.478310806435715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3523 %
|
||
|
||
Double Excitation Contribution : 3.6477 %
|
||
|
||
||T1||/||T2|| : 5.1395
|
||
|
||
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 | | -0.690068 |
|
||
| 7 3 | 1 1 | 22 | | 0.690068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.039285 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.039285 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.049599 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.074927 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.049599 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.074927 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.196318
|
||
|
||
Printed all double excitations greater than 0.038198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8069 %
|
||
|
||
Double Excitation Contribution : 3.1931 %
|
||
|
||
||T1||/||T2|| : 5.5061
|
||
|
||
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 | | 0.666793 |
|
||
| 7 3 | 1 1 | 22 | | 0.666793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.053506 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.057464 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.053506 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.057464 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9495
|
||
|
||
Printed all single excitations greater than 0.196781
|
||
|
||
Printed all double excitations greater than 0.035738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0299 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5880 %
|
||
|
||
Double Excitation Contribution : 8.4120 %
|
||
|
||
||T1||/||T2|| : 3.2997
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.944006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.084675 |
|
||
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.064263 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.104164 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.104164 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.092576 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.059842 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.092576 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.059842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.191403
|
||
|
||
Printed all double excitations greater than 0.058007
|
||
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= 0.577873
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.380667 10.358466
|
||
2 0.582052 15.838441
|
||
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= 0.582052
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.380641 10.357778
|
||
2 0.581989 15.836714
|
||
|
||
Converged root to diff. 0.000063 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.705905566487516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3968 %
|
||
|
||
Double Excitation Contribution : 3.6032 %
|
||
|
||
||T1||/||T2|| : 5.1724
|
||
|
||
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 | | -0.690189 |
|
||
| 7 3 | 1 1 | 22 | | 0.690189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.039235 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.039235 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.049289 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.073500 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.049289 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.073500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.196364
|
||
|
||
Printed all double excitations greater than 0.037964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8255 %
|
||
|
||
Double Excitation Contribution : 3.1745 %
|
||
|
||
||T1||/||T2|| : 5.5228
|
||
|
||
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 | | 0.666157 |
|
||
| 7 3 | 1 1 | 22 | | 0.666157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.053332 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.056408 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.053332 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.056408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9485
|
||
|
||
Printed all single excitations greater than 0.196800
|
||
|
||
Printed all double excitations greater than 0.035634
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.380641
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381802 10.389348
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.381802
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381796 10.389185
|
||
|
||
Converged root to diff. 0.000006 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.906098583194279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4276 %
|
||
|
||
Double Excitation Contribution : 3.5724 %
|
||
|
||
||T1||/||T2|| : 5.1954
|
||
|
||
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 | | -0.690272 |
|
||
| 7 3 | 1 1 | 22 | | 0.690272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.039190 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.039190 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.049070 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.072514 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.049070 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.072514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.196395
|
||
|
||
Printed all double excitations greater than 0.037802
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.753597
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2749216712 7.4809992226
|
||
2 0.3233534958 8.7988962111
|
||
3 0.7421455667 20.1948081557
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.012972441803512
|
||
@@ 5 2 -108.964540617156004
|
||
@@ 5 3 -108.545748546282326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4802 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1318 % / 0.3880 %
|
||
|
||
||T1||/||T2|| : 13.8337
|
||
|
||
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 | | 0.696358 |
|
||
| 7 3 | 1 1 | 22 | | 0.696358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.006096 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005656 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.006096 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005656 |
|
||
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003922 |
|
||
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.003922 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003753 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003753 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003752 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.002998 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.004652 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.010433 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.008462 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.002953 |
|
||
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003364 |
|
||
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.002990 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006008 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003484 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003629 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005754 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008215 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003752 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.002998 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.004652 |
|
||
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.002990 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005754 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008215 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.011264 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.003965 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008462 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009836 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.002953 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010433 |
|
||
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | -0.003364 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006008 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.003484 |
|
||
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003629 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005400 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003884 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005400 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.003884 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003293 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.003058 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011223 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003897 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011223 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005847 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003129 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003456 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003954 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003233 |
|
||
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004512 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003860 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004624 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005824 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.006997 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003248 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.006997 |
|
||
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.002903 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.003417 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006266 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003026 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004257 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.004409 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.005912 |
|
||
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003376 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003025 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.013890 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003371 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004357 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003015 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003266 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011302 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.011302 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003266 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | -0.008083 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005051 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011223 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003293 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.003058 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011223 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003897 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005847 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003129 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003456 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003954 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.006997 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003233 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003860 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004624 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005824 |
|
||
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004512 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.006997 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003248 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003026 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003266 |
|
||
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.002903 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.003417 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.006266 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003025 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.013890 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.004409 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.005912 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003015 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004257 |
|
||
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003376 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.011302 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003371 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004357 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003266 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.008083 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.011302 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005051 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.002998 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.002998 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.003965 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.011264 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.199479
|
||
|
||
|
||
Printed all double excitations greater than 0.002884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4522 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0897 % / 0.4582 %
|
||
|
||
||T1||/||T2|| : 13.4737
|
||
|
||
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 | | 0.698436 |
|
||
| 7 3 | 1 1 | 22 | | -0.698436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.005889 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005653 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005889 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005653 |
|
||
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003533 |
|
||
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | 0.003533 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.004012 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.004012 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004211 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003254 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.005223 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.010042 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.006490 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.012936 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.003700 |
|
||
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.004003 |
|
||
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.003336 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005658 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003682 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003728 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005531 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008135 |
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014549 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003502 |
|
||
| 1 3 5 3 | 3 2 1 1 | 27 19 | (-) 639 | 0.003029 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004211 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003254 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.005223 |
|
||
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.003336 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005531 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008135 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014549 |
|
||
| 5 5 1 5 | 4 3 3 1 | 16 22 | (-) 730 | -0.003029 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.006820 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.006490 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.003502 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.004163 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.012936 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.010042 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.003700 |
|
||
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.004003 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.005658 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003682 |
|
||
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | 0.003728 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005240 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003753 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.005240 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.003753 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003236 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.003150 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011402 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003940 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.003847 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005466 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003272 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003759 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003985 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003055 |
|
||
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004610 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003950 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004683 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005747 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.006794 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003244 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.002983 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006074 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.002987 |
|
||
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.005976 |
|
||
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.004540 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004376 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.004018 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.006178 |
|
||
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003280 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003665 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014368 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003352 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004397 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003123 |
|
||
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003834 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011090 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003418 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004142 |
|
||
| 2 6 5 5 | 2 2 2 1 | 20 14 | (-) 1334 | -0.003014 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.004975 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.003847 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003236 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | -0.003150 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011402 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003940 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.005466 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.003272 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003759 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.003985 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.003055 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.003950 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004683 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.005747 |
|
||
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | -0.004610 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.006794 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003244 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.002987 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003418 |
|
||
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.005976 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | -0.002983 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006074 |
|
||
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.004540 |
|
||
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004142 |
|
||
| 5 1 3 3 | 3 2 1 1 | 13 9 | (-) 1587 | 0.003014 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.003665 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.014368 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.004018 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.006178 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.004376 |
|
||
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | -0.003280 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003352 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004397 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003123 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003834 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.011090 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.004975 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004842 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006614 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.003041 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.004008 |
|
||
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | -0.004539 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.004340 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.007069 |
|
||
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003583 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004842 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006614 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.003041 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.004008 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.006820 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | 0.004539 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003583 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.004163 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.004340 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.007069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.199451
|
||
|
||
|
||
Printed all double excitations greater than 0.002961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6639 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3343 % / 8.0018 %
|
||
|
||
||T1||/||T2|| : 3.3160
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.938625 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.177250 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.177250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
|
||
Printed all single excitations greater than 0.191483
|
||
|
||
|
||
Printed all double excitations greater than 0.057745
|
||
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= 0.742146
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.274952 7.481819
|
||
2 0.323406 8.800315
|
||
3 0.742208 20.196512
|
||
|
||
Converged root to diff. -0.000063 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.545685930041344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4802 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1318 % / 0.3880 %
|
||
|
||
||T1||/||T2|| : 13.8339
|
||
|
||
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 | | 0.696357 |
|
||
| 7 3 | 1 1 | 22 | | 0.696357 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.006096 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005656 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.006096 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005656 |
|
||
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003922 |
|
||
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.003922 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003753 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003753 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003752 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.002998 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.004652 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.010432 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.008462 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.002953 |
|
||
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003364 |
|
||
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.002990 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006009 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003484 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003629 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005754 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008215 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003752 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.002998 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.004652 |
|
||
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.002990 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005754 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008215 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.011264 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.003965 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008462 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009836 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.002953 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010432 |
|
||
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | -0.003364 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006009 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.003484 |
|
||
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003629 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005400 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003884 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005400 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.003884 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003293 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.003058 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011223 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003897 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011223 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005847 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003129 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003456 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003954 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003233 |
|
||
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004511 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003860 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004624 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005824 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.006997 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003248 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.006997 |
|
||
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.002903 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.003417 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006266 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003026 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004257 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.004409 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.005912 |
|
||
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003376 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003026 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.013889 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003371 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004356 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003015 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003266 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011302 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.011302 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003266 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | -0.008082 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005051 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011223 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003293 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.003058 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011223 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003897 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005847 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003129 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003456 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003954 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.006997 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003233 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003860 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004624 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005824 |
|
||
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004511 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.006997 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003248 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003026 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003266 |
|
||
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.002903 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.003417 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.006266 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003026 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.013889 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.004409 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.005912 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003015 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004257 |
|
||
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003376 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.011302 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003371 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004356 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003266 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.008082 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.011302 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005051 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.002998 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.002998 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.003965 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.011264 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.199480
|
||
|
||
|
||
Printed all double excitations greater than 0.002884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4522 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0897 % / 0.4582 %
|
||
|
||
||T1||/||T2|| : 13.4737
|
||
|
||
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 | | 0.698436 |
|
||
| 7 3 | 1 1 | 22 | | -0.698436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.005889 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005653 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005889 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005653 |
|
||
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003533 |
|
||
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | 0.003533 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.004012 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.004012 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004211 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003254 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.005223 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.010042 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.006490 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.012936 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.003700 |
|
||
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.004003 |
|
||
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.003336 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005658 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003682 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003728 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005531 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008135 |
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014549 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003502 |
|
||
| 1 3 5 3 | 3 2 1 1 | 27 19 | (-) 639 | 0.003029 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004211 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003254 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.005223 |
|
||
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.003336 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005531 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008135 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014549 |
|
||
| 5 5 1 5 | 4 3 3 1 | 16 22 | (-) 730 | -0.003029 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.006820 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.006490 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.003502 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.004163 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.012936 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.010042 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.003700 |
|
||
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.004003 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.005658 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003682 |
|
||
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | 0.003728 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005240 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003753 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.005240 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.003753 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003236 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.003150 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011402 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003940 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.003847 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005466 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003272 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003759 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003985 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003055 |
|
||
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004610 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003950 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004683 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005747 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.006794 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003244 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.002983 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006074 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.002987 |
|
||
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.005976 |
|
||
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.004540 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004376 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.004018 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.006178 |
|
||
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003280 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003665 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014368 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003352 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004397 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003123 |
|
||
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003834 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011090 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003418 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004142 |
|
||
| 2 6 5 5 | 2 2 2 1 | 20 14 | (-) 1334 | -0.003014 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.004975 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.003847 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003236 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | -0.003150 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011402 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003940 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.005466 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.003272 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003759 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.003985 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.003055 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.003950 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004683 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.005747 |
|
||
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | -0.004610 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.006794 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003244 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.002987 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003418 |
|
||
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.005976 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | -0.002983 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006074 |
|
||
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.004540 |
|
||
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004142 |
|
||
| 5 1 3 3 | 3 2 1 1 | 13 9 | (-) 1587 | 0.003014 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.003665 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.014368 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.004018 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.006178 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.004376 |
|
||
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | -0.003280 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003352 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004397 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003123 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003834 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.011090 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.004975 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004842 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006614 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.003041 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.004008 |
|
||
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | -0.004539 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.004340 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.007069 |
|
||
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003583 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004842 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006614 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.003041 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.004008 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.006820 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | 0.004539 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003583 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.004163 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.004340 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.007069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.199451
|
||
|
||
|
||
Printed all double excitations greater than 0.002961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7080 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3338 % / 7.9583 %
|
||
|
||
||T1||/||T2|| : 3.3256
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.938844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.176666 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.176666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
|
||
Printed all single excitations greater than 0.191529
|
||
|
||
|
||
Printed all double excitations greater than 0.057592
|
||
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= 0.323406
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.276011 7.510643
|
||
2 0.325115 8.846826
|
||
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= 0.325115
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.276008 7.510553
|
||
2 0.325109 8.846676
|
||
|
||
Converged root to diff. 0.000006 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.962784746862681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4838 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1312 % / 0.3849 %
|
||
|
||
||T1||/||T2|| : 13.8830
|
||
|
||
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 | | 0.696287 |
|
||
| 7 3 | 1 1 | 22 | | 0.696287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.006102 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005660 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.006102 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005660 |
|
||
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003942 |
|
||
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.003942 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003759 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003759 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003735 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.002989 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.004576 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.010331 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.008352 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.002916 |
|
||
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003333 |
|
||
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.002979 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005991 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003483 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003621 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005731 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008187 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003735 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.002989 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.004576 |
|
||
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.002979 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005731 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008187 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.011180 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.004032 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008352 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009877 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.002916 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010331 |
|
||
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | -0.003333 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005991 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.003483 |
|
||
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003621 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005420 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003901 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005420 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.003901 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003274 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.003045 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011196 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003891 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011196 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005795 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003105 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003449 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003953 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003203 |
|
||
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004498 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003857 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004615 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005819 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.006985 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003251 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.006985 |
|
||
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.002913 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.003428 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006273 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003019 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004233 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.004330 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.005848 |
|
||
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003375 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.002923 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.013746 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003356 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004327 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003014 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003267 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011282 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.011282 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003267 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | -0.008070 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005049 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011196 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003274 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.003045 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011196 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003891 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005795 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003105 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003449 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003953 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.006985 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003203 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003857 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004615 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005819 |
|
||
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004498 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.006985 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003251 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003019 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003267 |
|
||
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.002913 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.003428 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.006273 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.002923 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.013746 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.004330 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.005848 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003014 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004233 |
|
||
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003375 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.011282 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003356 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004327 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003267 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.008070 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.011282 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005049 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.002989 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.002989 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.004032 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.011180 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.199483
|
||
|
||
|
||
Printed all double excitations greater than 0.002874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4548 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0888 % / 0.4564 %
|
||
|
||
||T1||/||T2|| : 13.5057
|
||
|
||
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 | | 0.698381 |
|
||
| 7 3 | 1 1 | 22 | | -0.698381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.005897 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005663 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005897 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005663 |
|
||
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003551 |
|
||
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | 0.003551 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.004020 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.004020 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004208 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003245 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.005152 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.009937 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.006654 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.013068 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.003650 |
|
||
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003965 |
|
||
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.003329 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005637 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003683 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003721 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005513 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008110 |
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014483 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003493 |
|
||
| 1 3 5 3 | 3 2 1 1 | 27 19 | (-) 639 | 0.003016 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004208 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003245 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.005152 |
|
||
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.003329 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005513 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008110 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014483 |
|
||
| 5 5 1 5 | 4 3 3 1 | 16 22 | (-) 730 | -0.003016 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.006696 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.006654 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.003493 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.004113 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.013068 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.009937 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.003650 |
|
||
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003965 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.005637 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003683 |
|
||
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | 0.003721 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005257 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003768 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.005257 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.003768 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003219 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.003139 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011374 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003936 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.003837 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005428 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003251 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003754 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003986 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003037 |
|
||
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004599 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003949 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004676 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005745 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.006781 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003249 |
|
||
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.002957 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.003000 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006083 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.002981 |
|
||
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.005969 |
|
||
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.004539 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004356 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003935 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.006121 |
|
||
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003280 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003558 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014242 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003344 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004370 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003123 |
|
||
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003828 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011062 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003424 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004139 |
|
||
| 2 6 5 5 | 2 2 2 1 | 20 14 | (-) 1334 | -0.003008 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.004970 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.003837 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003219 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | -0.003139 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011374 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003936 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.005428 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.003251 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003754 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.003986 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.003037 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.003949 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004676 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.005745 |
|
||
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | -0.004599 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.006781 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003249 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.002981 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003424 |
|
||
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | -0.002957 |
|
||
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.005969 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | -0.003000 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006083 |
|
||
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.004539 |
|
||
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004139 |
|
||
| 5 1 3 3 | 3 2 1 1 | 13 9 | (-) 1587 | 0.003008 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.003558 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.014242 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003935 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.006121 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.004356 |
|
||
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | -0.003280 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003344 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004370 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003123 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003828 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.011062 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.004970 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004836 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006598 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.003042 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.003996 |
|
||
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | -0.004508 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.004332 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.007052 |
|
||
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003563 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004836 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006598 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.003042 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.003996 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.006696 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | 0.004508 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003563 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.004113 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.004332 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.007052 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.199454
|
||
|
||
|
||
Printed all double excitations greater than 0.002954
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.276008
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.276115 7.513461
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.276115
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.276114 7.513456
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.011779679891589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4842 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1311 % / 0.3847 %
|
||
|
||
||T1||/||T2|| : 13.8880
|
||
|
||
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 | | 0.696282 |
|
||
| 7 3 | 1 1 | 22 | | 0.696282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.006099 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005658 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.006099 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005658 |
|
||
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003942 |
|
||
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.003942 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003756 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003756 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003731 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.002987 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.004570 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.010325 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.008347 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.002914 |
|
||
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003335 |
|
||
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.002976 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005990 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003484 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003620 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005730 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008182 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003731 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.002987 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.004570 |
|
||
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.002976 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005730 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008182 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.011174 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.004033 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008347 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009877 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.002914 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010325 |
|
||
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | -0.003335 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005990 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.003484 |
|
||
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003620 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005419 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003901 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005419 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.003901 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003272 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.003044 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011194 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003891 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011194 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005792 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003103 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003448 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003953 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003199 |
|
||
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004495 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003855 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004615 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005818 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.006984 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003251 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.006984 |
|
||
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.002913 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.003425 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006274 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003018 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004230 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.004326 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.005845 |
|
||
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003375 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.002918 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.013734 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003357 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004324 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003011 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003266 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011280 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.011280 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003266 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | -0.008066 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005048 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011194 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003272 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.003044 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011194 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003891 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005792 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003103 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003448 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003953 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.006984 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003199 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003855 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004615 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005818 |
|
||
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004495 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.006984 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003251 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003018 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003266 |
|
||
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.002913 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.003425 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.006274 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.002918 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.013734 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.004326 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.005845 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003011 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004230 |
|
||
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003375 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.011280 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003357 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004324 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003266 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.008066 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.011280 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005048 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.002987 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.002987 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.004033 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.011174 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.199484
|
||
|
||
|
||
Printed all double excitations greater than 0.002873
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.910421
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3438328815 9.3561686421
|
||
2 0.8249693520 22.4485579995
|
||
3 0.8578099531 23.3421962118
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.944061231517338
|
||
@@ 6 2 -108.462924760971205
|
||
@@ 6 3 -108.430084159943647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6904 %
|
||
|
||
Double Excitation Contribution : 7.3096 %
|
||
|
||
||T1||/||T2|| : 3.5610
|
||
|
||
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 | | 0.954983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.059443 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.175477 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.110440 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.066284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.192552
|
||
|
||
Printed all double excitations greater than 0.054073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 46.5770 %
|
||
|
||
Double Excitation Contribution : 53.4230 %
|
||
|
||
||T1||/||T2|| : 0.9337
|
||
|
||
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 | | 0.519776 |
|
||
| 6 1 | 1 2 | 4 | | 0.403880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.560715 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.392919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9498
|
||
|
||
Printed all single excitations greater than 0.136495
|
||
|
||
Printed all double excitations greater than 0.146182
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.3590 %
|
||
|
||
Double Excitation Contribution : 31.6410 %
|
||
|
||
||T1||/||T2|| : 1.4698
|
||
|
||
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 | | -0.790098 |
|
||
| 6 1 | 1 2 | 4 | | 0.207693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.262812 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.143619 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | -0.235279 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.354471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.165359
|
||
|
||
Printed all double excitations greater than 0.112501
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.857810
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.343947 9.359269
|
||
2 0.826099 22.479309
|
||
3 0.858568 23.362813
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.858568
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.343945 9.359233
|
||
2 0.826083 22.478871
|
||
3 0.858557 23.362527
|
||
|
||
Converged root to diff. 0.000011 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.429337034319786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7254 %
|
||
|
||
Double Excitation Contribution : 7.2746 %
|
||
|
||
||T1||/||T2|| : 3.5702
|
||
|
||
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 | | 0.955166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.059371 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.174968 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.110089 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.066087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.192588
|
||
|
||
Printed all double excitations greater than 0.053943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4789 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 47.7721 %
|
||
|
||
Double Excitation Contribution : 52.2279 %
|
||
|
||
||T1||/||T2|| : 0.9564
|
||
|
||
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 | | 0.532957 |
|
||
| 6 1 | 1 2 | 4 | | 0.401673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.554795 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.386479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
Printed all single excitations greater than 0.138235
|
||
|
||
Printed all double excitations greater than 0.144538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 67.5131 %
|
||
|
||
Double Excitation Contribution : 32.4869 %
|
||
|
||
||T1||/||T2|| : 1.4416
|
||
|
||
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 | | -0.782455 |
|
||
| 6 1 | 1 2 | 4 | | 0.215782 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.272488 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.145473 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | -0.232982 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.359997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
Printed all single excitations greater than 0.164333
|
||
|
||
Printed all double excitations greater than 0.113995
|
||
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= 0.826083
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.344015 9.361126
|
||
2 0.826743 22.496828
|
||
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= 0.826743
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.344014 9.361095
|
||
2 0.826730 22.496467
|
||
|
||
Converged root to diff. 0.000013 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.461164130733692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3611 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7459 %
|
||
|
||
Double Excitation Contribution : 7.2541 %
|
||
|
||
||T1||/||T2|| : 3.5757
|
||
|
||
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 | | 0.955274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.059337 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.174671 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.109870 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.065980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.192609
|
||
|
||
Printed all double excitations greater than 0.053867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 48.5008 %
|
||
|
||
Double Excitation Contribution : 51.4992 %
|
||
|
||
||T1||/||T2|| : 0.9705
|
||
|
||
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 | | 0.540934 |
|
||
| 6 1 | 1 2 | 4 | | 0.400202 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.551129 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.382534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9502
|
||
|
||
Printed all single excitations greater than 0.139285
|
||
|
||
Printed all double excitations greater than 0.143526
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.344014
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.344984 9.387487
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.344984
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.344982 9.387447
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.942911770143112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3874 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9950 %
|
||
|
||
Double Excitation Contribution : 7.0050 %
|
||
|
||
||T1||/||T2|| : 3.6436
|
||
|
||
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 | | 0.956588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.058864 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.171041 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.107278 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.064617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.192868
|
||
|
||
Printed all double excitations greater than 0.052934
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.861909
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2917397003 7.9386410737
|
||
2 0.7759164673 21.1137611069
|
||
3 0.8077996036 21.9813453780
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.996154412717232
|
||
@@ 6 2 -108.511977645687068
|
||
@@ 6 3 -108.480094509407920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5371 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2751 % / 1.1879 %
|
||
|
||
||T1||/||T2|| : 8.2071
|
||
|
||
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 | | 0.983786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.036065 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.063683 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.034319 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.028432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.198532
|
||
|
||
|
||
Printed all double excitations greater than 0.024190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.3059 %
|
||
|
||
Double Excitation Contribution (+/-): 15.7207 % / 66.9734 %
|
||
|
||
||T1||/||T2|| : 0.4575
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 10 | | 0.342981 |
|
||
| 6 1 | 1 2 | 4 | | 0.192420 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.534743 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.385936 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.584121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
|
||
Printed all single excitations greater than 0.083201
|
||
|
||
|
||
Printed all double excitations greater than 0.181873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5699 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2351 % / 5.1949 %
|
||
|
||
||T1||/||T2|| : 4.1732
|
||
|
||
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 | | 0.920117 |
|
||
| 6 1 | 1 2 | 4 | | -0.227034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.050141 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.154555 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.122196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
|
||
Printed all single excitations greater than 0.194494
|
||
|
||
|
||
Printed all double excitations greater than 0.046605
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.807800
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291873 7.942269
|
||
2 0.777527 21.157576
|
||
3 0.808281 21.994439
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.808281
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291873 7.942257
|
||
2 0.777514 21.157221
|
||
3 0.808278 21.994373
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.479615764248251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5422 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2741 % / 1.1836 %
|
||
|
||
||T1||/||T2|| : 8.2218
|
||
|
||
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 | | 0.983810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.036006 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.063517 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.034231 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.028331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.198537
|
||
|
||
|
||
Printed all double excitations greater than 0.024148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.0098 %
|
||
|
||
Double Excitation Contribution (+/-): 15.5123 % / 66.4779 %
|
||
|
||
||T1||/||T2|| : 0.4687
|
||
|
||
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 | | 0.353002 |
|
||
| 6 1 | 1 2 | 4 | | 0.192074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.532636 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.383306 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.582147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
|
||
Printed all single excitations greater than 0.084876
|
||
|
||
|
||
Printed all double excitations greater than 0.181097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6396 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2424 % / 5.1181 %
|
||
|
||
||T1||/||T2|| : 4.2018
|
||
|
||
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 | | 0.920249 |
|
||
| 6 1 | 1 2 | 4 | | -0.228019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.046882 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.152438 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.123220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
|
||
Printed all single excitations greater than 0.194566
|
||
|
||
|
||
Printed all double excitations greater than 0.046305
|
||
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= 0.777514
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291943 7.944180
|
||
2 0.778395 21.181207
|
||
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= 0.778395
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291942 7.944158
|
||
2 0.778373 21.180612
|
||
|
||
Converged root to diff. 0.000022 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.509520936196225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9442 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5446 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2738 % / 1.1816 %
|
||
|
||
||T1||/||T2|| : 8.2286
|
||
|
||
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 | | 0.983821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.035976 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.063441 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.034200 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.028280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.198539
|
||
|
||
|
||
Printed all double excitations greater than 0.024128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.4293 %
|
||
|
||
Double Excitation Contribution (+/-): 15.3862 % / 66.1845 %
|
||
|
||
||T1||/||T2|| : 0.4753
|
||
|
||
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 | | 0.358932 |
|
||
| 6 1 | 1 2 | 4 | | 0.191709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.531469 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.381704 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.580906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
|
||
Printed all single excitations greater than 0.085859
|
||
|
||
|
||
Printed all double excitations greater than 0.180633
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.291942
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.292985 7.972536
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.292985
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.292985 7.972516
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.994909526691146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5832 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2668 % / 1.1500 %
|
||
|
||
||T1||/||T2|| : 8.3416
|
||
|
||
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 | | 0.984004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.035515 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.062154 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.033481 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.198578
|
||
|
||
|
||
Printed all double excitations greater than 0.023806
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.910421
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3438328815 9.3561686421
|
||
2 0.8249693520 22.4485579995
|
||
3 0.8578099531 23.3421962118
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.944061231517338
|
||
@@ 7 2 -108.462924760971205
|
||
@@ 7 3 -108.430084159943647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6904 %
|
||
|
||
Double Excitation Contribution : 7.3096 %
|
||
|
||
||T1||/||T2|| : 3.5610
|
||
|
||
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 | | 0.954983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.059443 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.175477 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.110440 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.066284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.192552
|
||
|
||
Printed all double excitations greater than 0.054073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 46.5770 %
|
||
|
||
Double Excitation Contribution : 53.4230 %
|
||
|
||
||T1||/||T2|| : 0.9337
|
||
|
||
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 | | 0.519776 |
|
||
| 7 1 | 1 2 | 4 | | 0.403880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.560715 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.392919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9498
|
||
|
||
Printed all single excitations greater than 0.136495
|
||
|
||
Printed all double excitations greater than 0.146182
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.3590 %
|
||
|
||
Double Excitation Contribution : 31.6410 %
|
||
|
||
||T1||/||T2|| : 1.4698
|
||
|
||
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 | | -0.790098 |
|
||
| 7 1 | 1 2 | 4 | | 0.207693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.262812 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.143619 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.354471 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | -0.235279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.165359
|
||
|
||
Printed all double excitations greater than 0.112501
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.857810
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.343947 9.359269
|
||
2 0.826099 22.479309
|
||
3 0.858568 23.362813
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.858568
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.343945 9.359233
|
||
2 0.826083 22.478871
|
||
3 0.858557 23.362527
|
||
|
||
Converged root to diff. 0.000011 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.429337034319786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7254 %
|
||
|
||
Double Excitation Contribution : 7.2746 %
|
||
|
||
||T1||/||T2|| : 3.5702
|
||
|
||
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 | | 0.955166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.059371 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.174968 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.110089 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.066087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.192588
|
||
|
||
Printed all double excitations greater than 0.053943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4789 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 47.7721 %
|
||
|
||
Double Excitation Contribution : 52.2279 %
|
||
|
||
||T1||/||T2|| : 0.9564
|
||
|
||
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 | | 0.532957 |
|
||
| 7 1 | 1 2 | 4 | | 0.401673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.554795 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.386479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
Printed all single excitations greater than 0.138235
|
||
|
||
Printed all double excitations greater than 0.144538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 67.5131 %
|
||
|
||
Double Excitation Contribution : 32.4869 %
|
||
|
||
||T1||/||T2|| : 1.4416
|
||
|
||
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 | | -0.782455 |
|
||
| 7 1 | 1 2 | 4 | | 0.215782 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.272488 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.145473 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.359997 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | -0.232982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
Printed all single excitations greater than 0.164333
|
||
|
||
Printed all double excitations greater than 0.113995
|
||
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= 0.826083
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.344015 9.361126
|
||
2 0.826743 22.496828
|
||
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= 0.826743
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.344014 9.361095
|
||
2 0.826730 22.496467
|
||
|
||
Converged root to diff. 0.000013 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.461164130733692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3611 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7459 %
|
||
|
||
Double Excitation Contribution : 7.2541 %
|
||
|
||
||T1||/||T2|| : 3.5757
|
||
|
||
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 | | 0.955274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.059337 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.174671 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.109870 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.065980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.192609
|
||
|
||
Printed all double excitations greater than 0.053867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 48.5008 %
|
||
|
||
Double Excitation Contribution : 51.4992 %
|
||
|
||
||T1||/||T2|| : 0.9705
|
||
|
||
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 | | 0.540934 |
|
||
| 7 1 | 1 2 | 4 | | 0.400202 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.551129 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.382534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9502
|
||
|
||
Printed all single excitations greater than 0.139285
|
||
|
||
Printed all double excitations greater than 0.143526
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.344014
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.344984 9.387487
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.344984
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.344982 9.387447
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.942911770143112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3874 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9950 %
|
||
|
||
Double Excitation Contribution : 7.0050 %
|
||
|
||
||T1||/||T2|| : 3.6436
|
||
|
||
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 | | 0.956588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.058864 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.171041 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.107278 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.064617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.192868
|
||
|
||
Printed all double excitations greater than 0.052934
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.861909
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2917397003 7.9386410737
|
||
2 0.7759164673 21.1137611069
|
||
3 0.8077996036 21.9813453780
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.996154412717232
|
||
@@ 7 2 -108.511977645687068
|
||
@@ 7 3 -108.480094509407920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5371 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2751 % / 1.1879 %
|
||
|
||
||T1||/||T2|| : 8.2071
|
||
|
||
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 | | 0.983786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.036065 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.034319 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.063683 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.028432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.198532
|
||
|
||
|
||
Printed all double excitations greater than 0.024190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.3059 %
|
||
|
||
Double Excitation Contribution (+/-): 15.7207 % / 66.9734 %
|
||
|
||
||T1||/||T2|| : 0.4575
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 11 | | 0.342981 |
|
||
| 7 1 | 1 2 | 4 | | 0.192420 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.534743 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.385936 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.584121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
|
||
Printed all single excitations greater than 0.083201
|
||
|
||
|
||
Printed all double excitations greater than 0.181873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5699 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2351 % / 5.1949 %
|
||
|
||
||T1||/||T2|| : 4.1732
|
||
|
||
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 | | 0.920117 |
|
||
| 7 1 | 1 2 | 4 | | -0.227034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.050141 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.122196 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.154555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
|
||
Printed all single excitations greater than 0.194494
|
||
|
||
|
||
Printed all double excitations greater than 0.046605
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.807800
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291873 7.942269
|
||
2 0.777527 21.157576
|
||
3 0.808281 21.994439
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.808281
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291873 7.942257
|
||
2 0.777514 21.157221
|
||
3 0.808278 21.994373
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.479615764248237
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5422 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2741 % / 1.1836 %
|
||
|
||
||T1||/||T2|| : 8.2218
|
||
|
||
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 | | 0.983810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.036006 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.034231 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.063517 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.028331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.198537
|
||
|
||
|
||
Printed all double excitations greater than 0.024148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.0098 %
|
||
|
||
Double Excitation Contribution (+/-): 15.5123 % / 66.4779 %
|
||
|
||
||T1||/||T2|| : 0.4687
|
||
|
||
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 | | 0.353002 |
|
||
| 7 1 | 1 2 | 4 | | 0.192074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.532636 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.383306 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.582147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
|
||
Printed all single excitations greater than 0.084876
|
||
|
||
|
||
Printed all double excitations greater than 0.181097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6396 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2424 % / 5.1181 %
|
||
|
||
||T1||/||T2|| : 4.2018
|
||
|
||
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 | | 0.920249 |
|
||
| 7 1 | 1 2 | 4 | | -0.228019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.046882 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.123220 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.152438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
|
||
Printed all single excitations greater than 0.194566
|
||
|
||
|
||
Printed all double excitations greater than 0.046305
|
||
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= 0.777514
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291943 7.944180
|
||
2 0.778395 21.181207
|
||
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= 0.778395
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291942 7.944158
|
||
2 0.778373 21.180612
|
||
|
||
Converged root to diff. 0.000022 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.509520936196225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9442 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5446 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2738 % / 1.1816 %
|
||
|
||
||T1||/||T2|| : 8.2286
|
||
|
||
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 | | 0.983821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.035976 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.034200 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.063441 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.028280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.198539
|
||
|
||
|
||
Printed all double excitations greater than 0.024128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.4293 %
|
||
|
||
Double Excitation Contribution (+/-): 15.3862 % / 66.1845 %
|
||
|
||
||T1||/||T2|| : 0.4753
|
||
|
||
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 | | 0.358932 |
|
||
| 7 1 | 1 2 | 4 | | 0.191709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.531469 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.381704 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.580906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
|
||
Printed all single excitations greater than 0.085859
|
||
|
||
|
||
Printed all double excitations greater than 0.180633
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.291942
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.292985 7.972536
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.292985
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.292985 7.972516
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.994909526691146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5832 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2668 % / 1.1500 %
|
||
|
||
||T1||/||T2|| : 8.3416
|
||
|
||
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 | | 0.984004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.035515 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.033481 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.062154 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.198578
|
||
|
||
|
||
Printed all double excitations greater than 0.023806
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.033494
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3630542955 9.8792099240
|
||
2 0.3771497569 10.2627669385
|
||
3 0.9252930460 25.1785045822
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.924839817499091
|
||
@@ 8 2 -108.910744356145798
|
||
@@ 8 3 -108.362601066974591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9686 %
|
||
|
||
Double Excitation Contribution : 2.0314 %
|
||
|
||
||T1||/||T2|| : 6.9445
|
||
|
||
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 | | -0.694969 |
|
||
| 7 2 | 1 1 | 4 | | 0.694969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.007406 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.007406 |
|
||
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.006371 |
|
||
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.006371 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.011048 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010755 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.011048 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010755 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012762 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.008063 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.018790 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.014598 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.015490 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.020798 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014211 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.015784 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.005811 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.014455 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.006813 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.005811 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012762 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.008063 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.015490 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.020798 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.018790 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.014598 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014211 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.014455 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.006813 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.015784 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.009911 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.007137 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.009911 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.007137 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022122 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.006812 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022122 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.010651 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.006704 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008071 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.013709 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.007755 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009568 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.011234 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.013709 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.011936 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005823 |
|
||
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009141 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006564 |
|
||
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.005916 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011936 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.009141 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.022643 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.006839 |
|
||
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.005916 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.022643 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006564 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.010435 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.006812 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022122 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022122 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.010651 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.006704 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008071 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.007755 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009568 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.011234 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.013709 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.013709 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006564 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011936 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005823 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.009141 |
|
||
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009141 |
|
||
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.005916 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.011936 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.006839 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.022643 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006564 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.005916 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.022643 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.010435 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012762 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010677 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014211 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.011313 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.016005 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008063 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.008567 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.006603 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019569 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.011259 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.006880 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007452 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.016878 |
|
||
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.007730 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020899 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008063 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010677 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012762 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.016878 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.011313 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.008567 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.006603 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020899 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.011259 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.006880 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007452 |
|
||
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.007730 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014211 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019569 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.016005 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.197958
|
||
|
||
Printed all double excitations greater than 0.005701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2976 %
|
||
|
||
Double Excitation Contribution : 3.7024 %
|
||
|
||
||T1||/||T2|| : 5.1000
|
||
|
||
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 | | 0.689916 |
|
||
| 7 2 | 1 1 | 4 | | 0.689916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.049931 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.076707 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.049931 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.076707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.196263
|
||
|
||
Printed all double excitations greater than 0.038483
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0357 %
|
||
|
||
Double Excitation Contribution : 99.9643 %
|
||
|
||
||T1||/||T2|| : 0.0189
|
||
|
||
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 | | -0.012857 |
|
||
| 7 2 | 1 1 | 4 | | 0.012857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.683436 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.683436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.003780
|
||
|
||
Printed all double excitations greater than 0.199964
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.925293
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.363893 9.902024
|
||
2 0.378133 10.289521
|
||
3 0.929209 25.285076
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.929209
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.363865 9.901271
|
||
2 0.378100 10.288635
|
||
3 0.929073 25.281365
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.929073
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.363866 9.901297
|
||
2 0.378102 10.288666
|
||
3 0.929078 25.281494
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.358816260581420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9013 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9670 %
|
||
|
||
Double Excitation Contribution : 2.0330 %
|
||
|
||
||T1||/||T2|| : 6.9417
|
||
|
||
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 | | -0.694941 |
|
||
| 7 2 | 1 1 | 4 | | 0.694941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.007412 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.007412 |
|
||
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.006384 |
|
||
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.006384 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.011056 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010765 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.011056 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010765 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012754 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.008056 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.018880 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.014693 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.015559 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.020873 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014201 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.015780 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.005819 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.014447 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.006816 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.005819 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012754 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.008056 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.015559 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.020873 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.018880 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.014693 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014201 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.014447 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.006816 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.015780 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.009924 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.007148 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.009924 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.007148 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022112 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.006816 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022112 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.010630 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.006688 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008069 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.013704 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.007753 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009566 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.011233 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.013704 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.011935 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005819 |
|
||
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009147 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006565 |
|
||
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.005912 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011935 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.009147 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.022635 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.006840 |
|
||
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.005912 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.022635 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006565 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.010436 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.006816 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022112 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022112 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.010630 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.006688 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008069 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.007753 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009566 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.011233 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.013704 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.013704 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006565 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011935 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005819 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.009147 |
|
||
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009147 |
|
||
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.005912 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.011935 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.006840 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.022635 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006565 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.005912 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.022635 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.010436 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012754 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010786 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014201 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.011255 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.015988 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008056 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.008504 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.006598 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019543 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.011248 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.006879 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007448 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.016966 |
|
||
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.007690 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020877 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008056 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010786 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012754 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.016966 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.011255 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.008504 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.006598 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020877 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.011248 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.006879 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007448 |
|
||
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.007690 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014201 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019543 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.015988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.197957
|
||
|
||
Printed all double excitations greater than 0.005703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3259 %
|
||
|
||
Double Excitation Contribution : 3.6741 %
|
||
|
||
||T1||/||T2|| : 5.1203
|
||
|
||
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 | | 0.689994 |
|
||
| 7 2 | 1 1 | 4 | | 0.689994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.049757 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.075788 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.049757 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.075788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.196292
|
||
|
||
Printed all double excitations greater than 0.038336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0350 %
|
||
|
||
Double Excitation Contribution : 99.9650 %
|
||
|
||
||T1||/||T2|| : 0.0187
|
||
|
||
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 | | -0.012755 |
|
||
| 7 2 | 1 1 | 4 | | 0.012755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.683483 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.683483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.003743
|
||
|
||
Printed all double excitations greater than 0.199965
|
||
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= 0.378102
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.367067 9.988412
|
||
2 0.381815 10.389705
|
||
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= 0.381815
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.367051 9.987962
|
||
2 0.381795 10.389182
|
||
|
||
Converged root to diff. 0.000019 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.906098674500015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9635 %
|
||
|
||
Double Excitation Contribution : 2.0365 %
|
||
|
||
||T1||/||T2|| : 6.9357
|
||
|
||
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 | | -0.694839 |
|
||
| 7 2 | 1 1 | 4 | | 0.694839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.007438 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.007438 |
|
||
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.006435 |
|
||
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.006435 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.011085 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010811 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.011085 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010811 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012717 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.008027 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.019186 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.015005 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.015798 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.021112 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014160 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.015758 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.005848 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.014409 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.006828 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.005848 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012717 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.008027 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.015798 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.021112 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.019186 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.015005 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014160 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.014409 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.006828 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.015758 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.009975 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.007199 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.009975 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.007199 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022067 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.006824 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022067 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.010525 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.006616 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008064 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.013683 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.007744 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009553 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.011227 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.013683 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.011924 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005799 |
|
||
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009159 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006570 |
|
||
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.005897 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011924 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.009159 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.022595 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.006845 |
|
||
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.005897 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.022595 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006570 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.010432 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.006824 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022067 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022067 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.010525 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.006616 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008064 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.007744 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009553 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.011227 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.013683 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.013683 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006570 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011924 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005799 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.009159 |
|
||
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009159 |
|
||
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.005897 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.011924 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.006845 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.022595 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006570 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.005897 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.022595 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.010432 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012717 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.011153 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014160 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.011023 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.015917 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008027 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.008242 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.006579 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019430 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.011205 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.006879 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007427 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.017260 |
|
||
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.007544 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020779 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008027 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.011153 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012717 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.017260 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.011023 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.008242 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.006579 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020779 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.011205 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.006879 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007427 |
|
||
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.007544 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014160 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019430 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.015917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.197953
|
||
|
||
Printed all double excitations greater than 0.005708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4279 %
|
||
|
||
Double Excitation Contribution : 3.5721 %
|
||
|
||
||T1||/||T2|| : 5.1956
|
||
|
||
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 | | 0.690273 |
|
||
| 7 2 | 1 1 | 4 | | 0.690273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.049072 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.072500 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.049072 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.072500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
Printed all single excitations greater than 0.196395
|
||
|
||
Printed all double excitations greater than 0.037800
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.367051
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.367116 9.989746
|
||
|
||
Converged root to diff. -0.000066 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.920777707686312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9635 %
|
||
|
||
Double Excitation Contribution : 2.0365 %
|
||
|
||
||T1||/||T2|| : 6.9357
|
||
|
||
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 | | -0.694839 |
|
||
| 7 2 | 1 1 | 4 | | 0.694839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.007438 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.007438 |
|
||
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.006435 |
|
||
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.006435 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.011085 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010811 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.011085 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010811 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012717 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.008027 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.019186 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.015005 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.015798 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.021112 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014160 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.015758 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.005848 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.014409 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.006828 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.005848 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012717 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.008027 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.015798 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.021112 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.019186 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.015005 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014160 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.014409 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.006828 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.015758 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.009975 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.007199 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.009975 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.007199 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022067 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.006824 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022067 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.010525 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.006616 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008064 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.013683 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.007744 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009553 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.011227 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.013683 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.011924 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005799 |
|
||
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009159 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006570 |
|
||
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.005897 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011924 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.009159 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.022595 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.006845 |
|
||
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.005897 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.022595 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006570 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.010432 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.006824 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022067 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022067 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.010525 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.006616 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008064 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.007744 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009553 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.011227 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.013683 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.013683 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006570 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011924 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005799 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.009159 |
|
||
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009159 |
|
||
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.005897 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.011924 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.006845 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.022595 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006570 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.005897 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.022595 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.010432 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012717 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.011153 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014160 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.011023 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.015917 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008027 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.008242 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.006579 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019430 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.011205 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.006879 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007427 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.017260 |
|
||
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.007544 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020779 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008027 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.011153 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012717 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.017260 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.011023 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.008242 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.006579 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020779 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.011205 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.006879 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007427 |
|
||
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.007544 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014160 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019430 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.015917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.197953
|
||
|
||
Printed all double excitations greater than 0.005708
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2745
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.853248
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3228480411 8.7851420869
|
||
2 0.3526192165 9.5952569806
|
||
3 0.7686339081 20.9155925898
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.965046071934395
|
||
@@ 8 2 -108.935274896477409
|
||
@@ 8 3 -108.519260204910850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4515 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0899 % / 0.4586 %
|
||
|
||
||T1||/||T2|| : 13.4659
|
||
|
||
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 | | 0.698452 |
|
||
| 7 2 | 1 1 | 4 | | 0.698452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.004010 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.004010 |
|
||
| 7 4 3 1 | 3 1 1 2 | 24 2 | (-) 58 | -0.003528 |
|
||
| 1 4 5 1 | 2 1 1 2 | 26 2 | (-) 60 | -0.003528 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.005887 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.005650 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.005887 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.005650 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003256 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.006200 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006474 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.010308 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008571 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004419 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007784 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003305 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003256 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.006853 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.010308 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004176 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008571 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.006200 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006474 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007784 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003305 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004419 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005235 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.003748 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005235 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.003748 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011408 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003241 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 369 | 0.003152 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | 0.003849 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003941 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005473 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003278 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003761 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.003985 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.006797 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.003063 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.003951 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004685 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005748 |
|
||
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.004611 |
|
||
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003243 |
|
||
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.002988 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | (+) 491 | 0.002978 |
|
||
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.006070 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003417 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004143 |
|
||
| 6 1 1 3 | 1 5 3 1 | 7 12 | (-) 533 | 0.003015 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.005978 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004540 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.004381 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004341 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | -0.004040 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.006193 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.003281 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003691 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.014403 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003355 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004404 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.011096 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.003123 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | -0.003835 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.004975 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003241 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 728 | 0.003152 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | -0.003849 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003941 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011408 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005473 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003278 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003761 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.003985 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.003063 |
|
||
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.004611 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.003951 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004685 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005748 |
|
||
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003243 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.006797 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.003123 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.005978 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | (+) 869 | 0.002978 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.006070 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004540 |
|
||
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.002988 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | 0.003835 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003691 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.014403 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | -0.004040 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.006193 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.003281 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.011096 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003355 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004404 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.004381 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003417 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 13 | (-) 910 | -0.003015 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004143 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004341 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.004975 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | -0.004843 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | -0.006618 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005024 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.007073 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.005240 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005537 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008141 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | -0.003042 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | -0.004012 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003716 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.003338 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006560 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005664 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | -0.003681 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003730 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004212 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.004307 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005720 |
|
||
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | -0.004011 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010370 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | 0.003042 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | 0.004012 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004212 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.006853 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004176 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005024 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.004307 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | 0.004843 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | 0.006618 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005720 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.005240 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003716 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.003338 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010370 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005664 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | -0.003681 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003730 |
|
||
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | -0.004011 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.007073 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006560 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005537 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.199451
|
||
|
||
|
||
Printed all double excitations greater than 0.002962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9338 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1141 % / 0.9521 %
|
||
|
||
||T1||/||T2|| : 9.6328
|
||
|
||
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 | | -0.698156 |
|
||
| 7 2 | 1 1 | 4 | | 0.698156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.025327 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.038804 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.025327 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.038804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198931
|
||
|
||
|
||
Printed all double excitations greater than 0.020651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1219 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4075 % / 98.4705 %
|
||
|
||
||T1||/||T2|| : 0.1065
|
||
|
||
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 | | -0.056770 |
|
||
| 8 1 | 1 3 | 3 | | 0.089050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.690797 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.690797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.021184
|
||
|
||
|
||
Printed all double excitations greater than 0.198875
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.768634
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.323284 8.796998
|
||
2 0.353229 9.611844
|
||
3 0.770786 20.974152
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.770786
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.323274 8.796726
|
||
2 0.353216 9.611503
|
||
3 0.770734 20.972727
|
||
|
||
Converged root to diff. 0.000052 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.517160538655546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4521 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0897 % / 0.4582 %
|
||
|
||
||T1||/||T2|| : 13.4731
|
||
|
||
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 | | 0.698441 |
|
||
| 7 2 | 1 1 | 4 | | 0.698441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.004011 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.004011 |
|
||
| 7 4 3 1 | 3 1 1 2 | 24 2 | (-) 58 | -0.003532 |
|
||
| 1 4 5 1 | 2 1 1 2 | 26 2 | (-) 60 | -0.003532 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.005888 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.005653 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.005888 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.005653 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003253 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.006209 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006495 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.010306 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008586 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004415 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007774 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003305 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003253 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.006820 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.010306 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004164 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008586 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.006209 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006495 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007774 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003305 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004415 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005239 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.003752 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005239 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.003752 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011401 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003236 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 369 | 0.003150 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | 0.003848 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003941 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005465 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003276 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003759 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.003985 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.006794 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.003061 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.003950 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004684 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005748 |
|
||
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.004611 |
|
||
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003244 |
|
||
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.002988 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | (+) 491 | 0.002982 |
|
||
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.006073 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003418 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004142 |
|
||
| 6 1 1 3 | 1 5 3 1 | 7 12 | (-) 533 | 0.003014 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.005975 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004539 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.004377 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004339 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | -0.004022 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.006181 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.003281 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003664 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.014377 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003354 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004399 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.011089 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.003122 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | -0.003833 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.004973 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003236 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 728 | 0.003150 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | -0.003848 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003941 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011401 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005465 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003276 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003759 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.003985 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.003061 |
|
||
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.004611 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.003950 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004684 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005748 |
|
||
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003244 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.006794 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.003122 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.005975 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | (+) 869 | 0.002982 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.006073 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004539 |
|
||
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.002988 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | 0.003833 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003664 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.014377 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | -0.004022 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.006181 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.003281 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.011089 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003354 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004399 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.004377 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003418 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 13 | (-) 910 | -0.003014 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004142 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004339 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.004973 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | -0.004842 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | -0.006614 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005046 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.007069 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.005228 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005535 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008136 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | -0.003041 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | -0.004009 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003710 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.003337 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006550 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005658 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | -0.003682 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003728 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004211 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.004272 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005741 |
|
||
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | -0.004004 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010356 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | 0.003041 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | 0.004009 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004211 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.006820 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004164 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005046 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.004272 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | 0.004842 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | 0.006614 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005741 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.005228 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003710 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.003337 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010356 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005658 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | -0.003682 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003728 |
|
||
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | -0.004004 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.007069 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006550 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005535 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.199451
|
||
|
||
|
||
Printed all double excitations greater than 0.002961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6115 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9403 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1139 % / 0.9458 %
|
||
|
||
||T1||/||T2|| : 9.6624
|
||
|
||
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 | | -0.698164 |
|
||
| 7 2 | 1 1 | 4 | | 0.698164 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.025249 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.038476 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.025249 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.038476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198937
|
||
|
||
|
||
Printed all double excitations greater than 0.020589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1283 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4056 % / 98.4662 %
|
||
|
||
||T1||/||T2|| : 0.1068
|
||
|
||
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 | | -0.057002 |
|
||
| 8 1 | 1 3 | 3 | | 0.089267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.690781 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.690781 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.021244
|
||
|
||
|
||
Printed all double excitations greater than 0.198869
|
||
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= 0.353216
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.325011 8.843987
|
||
2 0.355650 9.677716
|
||
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= 0.355650
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.325002 8.843768
|
||
2 0.355640 9.677443
|
||
|
||
Converged root to diff. 0.000010 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.932254609269975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4546 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0889 % / 0.4566 %
|
||
|
||
||T1||/||T2|| : 13.5035
|
||
|
||
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 | | 0.698384 |
|
||
| 7 2 | 1 1 | 4 | | 0.698384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.004020 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.004020 |
|
||
| 7 4 3 1 | 3 1 1 2 | 24 2 | (-) 58 | -0.003550 |
|
||
| 1 4 5 1 | 2 1 1 2 | 26 2 | (-) 60 | -0.003550 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.005897 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.005662 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.005897 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.005662 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003246 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.006265 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006561 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.010323 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008627 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004407 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007746 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003303 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003246 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.006703 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.010323 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004116 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008627 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.006265 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006561 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007746 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003303 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004407 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005256 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.003767 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005256 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.003767 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011376 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003220 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 369 | 0.003140 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | 0.003838 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003937 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005431 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003252 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003755 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.003987 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.006782 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.003039 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.003949 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004677 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005745 |
|
||
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.004600 |
|
||
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003248 |
|
||
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.002981 |
|
||
| 6 1 1 3 | 2 2 3 1 | 8 9 | (+) 474 | 0.002956 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | (+) 491 | 0.002999 |
|
||
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.006082 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003423 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004139 |
|
||
| 6 1 1 3 | 1 5 3 1 | 7 12 | (-) 533 | 0.003009 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.005970 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004539 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.004357 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004333 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | -0.003940 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.006125 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.003280 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003564 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.014249 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003345 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004372 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.011064 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.003123 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | -0.003828 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.004970 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003220 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 728 | 0.003140 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | -0.003838 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003937 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011376 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005431 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003252 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003755 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.003987 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.003039 |
|
||
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.004600 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.003949 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004677 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005745 |
|
||
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003248 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.006782 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.003123 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 10 | (+) 852 | 0.002956 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.005970 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | (+) 869 | 0.002999 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.006082 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004539 |
|
||
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.002981 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | 0.003828 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003564 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.014249 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | -0.003940 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.006125 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.003280 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.011064 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003345 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004372 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.004357 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003423 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 13 | (-) 910 | -0.003009 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004139 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004333 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.004970 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | -0.004836 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | -0.006599 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005120 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.007053 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.005156 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005515 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008112 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | -0.003042 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | -0.003997 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003653 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.003330 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006517 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005638 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | -0.003683 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003721 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004209 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.004130 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005813 |
|
||
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | -0.003967 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010306 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | 0.003042 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | 0.003997 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004209 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.006703 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004116 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005120 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.004130 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | 0.004836 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | 0.006599 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005813 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.005156 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003653 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.003330 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010306 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005638 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | -0.003683 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003721 |
|
||
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | -0.003967 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.007053 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006517 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005515 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.199454
|
||
|
||
|
||
Printed all double excitations greater than 0.002954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9659 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1129 % / 0.9212 %
|
||
|
||
||T1||/||T2|| : 9.7829
|
||
|
||
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 | | -0.698193 |
|
||
| 7 2 | 1 1 | 4 | | 0.698193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.024970 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.037173 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.024970 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.037173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198963
|
||
|
||
|
||
Printed all double excitations greater than 0.020338
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.325002
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.325103 8.846499
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.325103
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.325103 8.846490
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.962791581060984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4546 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0889 % / 0.4566 %
|
||
|
||
||T1||/||T2|| : 13.5035
|
||
|
||
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 | | 0.698384 |
|
||
| 7 2 | 1 1 | 4 | | 0.698384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.004020 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.004020 |
|
||
| 7 4 3 1 | 3 1 1 2 | 24 2 | (-) 58 | -0.003550 |
|
||
| 1 4 5 1 | 2 1 1 2 | 26 2 | (-) 60 | -0.003550 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.005897 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.005662 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.005897 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.005662 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003246 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.006265 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006561 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.010323 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008627 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004407 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007746 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003303 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003246 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.006703 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.010323 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004116 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008627 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.006265 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006561 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007746 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003303 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004407 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005256 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.003767 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005256 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.003767 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011376 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003220 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 369 | 0.003140 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | 0.003838 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003937 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005431 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003252 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003755 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.003987 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.006782 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.003039 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.003949 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004677 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005745 |
|
||
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.004600 |
|
||
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003248 |
|
||
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.002981 |
|
||
| 6 1 1 3 | 2 2 3 1 | 8 9 | (+) 474 | 0.002956 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | (+) 491 | 0.002999 |
|
||
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.006082 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003423 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004139 |
|
||
| 6 1 1 3 | 1 5 3 1 | 7 12 | (-) 533 | 0.003009 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.005970 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004539 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.004357 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004333 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | -0.003940 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.006125 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.003280 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003564 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.014249 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003345 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004372 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.011064 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.003123 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | -0.003828 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.004970 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003220 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 728 | 0.003140 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | -0.003838 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003937 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011376 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005431 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003252 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003755 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.003987 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.003039 |
|
||
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.004600 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.003949 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004677 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005745 |
|
||
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003248 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.006782 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.003123 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 10 | (+) 852 | 0.002956 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.005970 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | (+) 869 | 0.002999 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.006082 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004539 |
|
||
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.002981 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | 0.003828 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003564 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.014249 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | -0.003940 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.006125 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.003280 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.011064 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003345 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004372 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.004357 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003423 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 13 | (-) 910 | -0.003009 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004139 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004333 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.004970 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | -0.004836 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | -0.006599 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005120 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.007053 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.005156 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005515 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008112 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | -0.003042 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | -0.003997 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003653 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.003330 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006517 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005638 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | -0.003683 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003721 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004209 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.004130 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005813 |
|
||
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | -0.003967 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010306 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | 0.003042 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | 0.003997 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004209 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.006703 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004116 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005120 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.004130 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | 0.004836 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | 0.006599 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005813 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.005156 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003653 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.003330 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010306 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005638 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | -0.003683 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003721 |
|
||
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | -0.003967 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.007053 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006517 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005515 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.199454
|
||
|
||
|
||
Printed all double excitations greater than 0.002954
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.9523427046
|
||
Total MP2 energy: -109.2736759951
|
||
Total CC2 energy: -109.2792286621
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9391012 | 25.55424 | 206108.879 | 93.16 |
|
||
| ^1Ag | 2 | 1.0095419 | 27.47103 | 221568.823 | 95.98 |
|
||
| ^1Ag | 3 | 1.0551439 | 28.71193 | 231577.319 | 93.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8814521 | 23.98553 | 193456.367 | 98.76 |
|
||
| ^3Ag | 2 | 0.9694520 | 26.38013 | 212770.113 | 98.73 |
|
||
| ^3Ag | 3 | 0.9936171 | 27.03770 | 218073.743 | 97.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5302585 | 14.42907 | 116378.285 | 92.73 |
|
||
| ^1B3u | 2 | 1.0141101 | 27.59534 | 222571.443 | 94.38 |
|
||
| ^1B3u | 3 | 1.0639444 | 28.95140 | 233508.792 | 98.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4274233 | 11.63078 | 93808.562 | 98.50 |
|
||
| ^3B3u | 2 | 0.9894593 | 26.92456 | 217161.210 | 98.38 |
|
||
| ^3B3u | 3 | 1.0215730 | 27.79841 | 224209.351 | 99.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5302585 | 14.42907 | 116378.285 | 92.73 |
|
||
| ^1B2u | 2 | 1.0141101 | 27.59534 | 222571.443 | 94.38 |
|
||
| ^1B2u | 3 | 1.0639444 | 28.95140 | 233508.792 | 98.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4274233 | 11.63078 | 93808.562 | 98.50 |
|
||
| ^3B2u | 2 | 0.9894593 | 26.92456 | 217161.210 | 98.38 |
|
||
| ^3B2u | 3 | 1.0215730 | 27.79841 | 224209.351 | 99.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0679063 | 29.05921 | 234378.340 | 95.19 |
|
||
| ^1B1g | 2 | 1.0715421 | 29.15814 | 235176.307 | 95.69 |
|
||
| ^1B1g | 3 | 1.5216138 | 41.40522 | 333955.620 | 5.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0478371 | 28.51310 | 229973.664 | 98.90 |
|
||
| ^3B1g | 2 | 1.0715468 | 29.15827 | 235177.327 | 98.69 |
|
||
| ^3B1g | 3 | 1.5239753 | 41.46948 | 334473.908 | 18.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4015677 | 10.92721 | 88133.929 | 98.11 |
|
||
| ^1B1u | 2 | 0.6108580 | 16.62229 | 134067.833 | 97.85 |
|
||
| ^1B1u | 3 | 0.8107186 | 22.06078 | 177932.163 | 95.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2945599 | 8.01538 | 64648.419 | 99.59 |
|
||
| ^3B1u | 2 | 0.3395876 | 9.24065 | 74530.860 | 99.57 |
|
||
| ^3B1u | 3 | 0.7597340 | 20.67341 | 166742.342 | 98.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3488642 | 9.49308 | 76566.843 | 95.62 |
|
||
| ^1B2g | 2 | 0.8779641 | 23.89062 | 192690.852 | 97.23 |
|
||
| ^1B2g | 3 | 1.0733639 | 29.20772 | 235576.149 | 89.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2981025 | 8.11178 | 65425.931 | 98.91 |
|
||
| ^3B2g | 2 | 0.8385058 | 22.81690 | 184030.753 | 99.31 |
|
||
| ^3B2g | 3 | 1.0414601 | 28.33957 | 228574.079 | 98.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3488642 | 9.49308 | 76566.843 | 95.62 |
|
||
| ^1B3g | 2 | 0.8779641 | 23.89062 | 192690.852 | 97.23 |
|
||
| ^1B3g | 3 | 1.0733639 | 29.20772 | 235576.149 | 89.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2981025 | 8.11178 | 65425.931 | 98.91 |
|
||
| ^3B3g | 2 | 0.8385058 | 22.81690 | 184030.753 | 99.31 |
|
||
| ^3B3g | 3 | 1.0414601 | 28.33957 | 228574.079 | 98.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3805203 | 10.35448 | 83514.542 | 98.51 |
|
||
| ^1Au | 2 | 0.4015676 | 10.92721 | 88133.907 | 98.11 |
|
||
| ^1Au | 3 | 1.2336548 | 33.56945 | 270755.921 | 94.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3395878 | 9.24065 | 74530.903 | 99.57 |
|
||
| ^3Au | 2 | 0.3770759 | 10.26076 | 82758.595 | 99.42 |
|
||
| ^3Au | 3 | 1.2198439 | 33.19364 | 267724.798 | 98.64 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.3401275023
|
||
2 ^1Ag -108.2696868118
|
||
3 ^1Ag -108.2240847513
|
||
1 ^3Ag -108.3977765901
|
||
2 ^3Ag -108.3097766860
|
||
3 ^3Ag -108.2856115722
|
||
1 ^1B3u -108.7489701759
|
||
2 ^1B3u -108.2651185391
|
||
3 ^1B3u -108.2152843111
|
||
1 ^3B3u -108.8518054006
|
||
2 ^3B3u -108.2897693785
|
||
3 ^3B3u -108.2576556836
|
||
1 ^1B2u -108.7489701759
|
||
2 ^1B2u -108.2651185391
|
||
3 ^1B2u -108.2152843111
|
||
1 ^3B2u -108.8518054006
|
||
2 ^3B2u -108.2897693785
|
||
3 ^3B2u -108.2576556836
|
||
1 ^1B1g -108.2113223615
|
||
2 ^1B1g -108.2076865550
|
||
3 ^1B1g -107.7576148847
|
||
1 ^3B1g -108.2313915396
|
||
2 ^3B1g -108.2076819069
|
||
3 ^3B1g -107.7552533890
|
||
1 ^1B1u -108.8776609304
|
||
2 ^1B1u -108.6683706617
|
||
3 ^1B1u -108.4685100679
|
||
1 ^3B1u -108.9846687892
|
||
2 ^3B1u -108.9396410751
|
||
3 ^3B1u -108.5194946454
|
||
1 ^1B2g -108.9303644530
|
||
2 ^1B2g -108.4012645316
|
||
3 ^1B2g -108.2058647402
|
||
1 ^3B2g -108.9811261827
|
||
2 ^3B2g -108.4407228490
|
||
3 ^3B2g -108.2377685183
|
||
1 ^1B3g -108.9303644530
|
||
2 ^1B3g -108.4012645316
|
||
3 ^1B3g -108.2058647402
|
||
1 ^3B3g -108.9811261827
|
||
2 ^3B3g -108.4407228490
|
||
3 ^3B3g -108.2377685183
|
||
1 ^1Au -108.8987084090
|
||
2 ^1Au -108.8776610292
|
||
3 ^1Au -108.0455739037
|
||
1 ^3Au -108.9396408781
|
||
2 ^3Au -108.9021527550
|
||
3 ^3Au -108.0593847134
|
||
|
||
|
||
Total SCF energy: -108.9523427046
|
||
Total RSTAR energy: -109.2792286621
|
||
Total CCSD energy: -109.2745377659
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7255142 | 19.74224 | 159231.951 | 1.07 |
|
||
| ^1Ag | 2 | 0.8116793 | 22.08692 | 178143.008 | 4.19 |
|
||
| ^1Ag | 3 | 0.9042066 | 24.60471 | 198450.397 | 8.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7264292 | 19.76714 | 159432.775 | 0.40 |
|
||
| ^3Ag | 2 | 0.8757011 | 23.82904 | 192194.174 | 97.91 |
|
||
| ^3Ag | 3 | 0.9167699 | 24.94658 | 201207.732 | 45.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5101683 | 13.88239 | 111968.996 | 83.68 |
|
||
| ^1B3u | 2 | 0.8063814 | 21.94275 | 176980.249 | 9.66 |
|
||
| ^1B3u | 3 | 0.8685101 | 23.63336 | 190615.932 | 2.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4207137 | 11.44820 | 92335.987 | 97.90 |
|
||
| ^3B3u | 2 | 0.7235201 | 19.68798 | 158794.300 | 2.47 |
|
||
| ^3B3u | 3 | 0.7947351 | 21.62584 | 174424.183 | 3.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5101683 | 13.88239 | 111968.996 | 83.68 |
|
||
| ^1B2u | 2 | 0.8063814 | 21.94275 | 176980.249 | 9.66 |
|
||
| ^1B2u | 3 | 0.8685101 | 23.63336 | 190615.932 | 2.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4207137 | 11.44820 | 92335.987 | 97.90 |
|
||
| ^3B2u | 2 | 0.7235201 | 19.68798 | 158794.300 | 2.47 |
|
||
| ^3B2u | 3 | 0.7947351 | 21.62584 | 174424.183 | 3.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7919587 | 21.55029 | 173814.831 | 0.26 |
|
||
| ^1B1g | 2 | 0.7969004 | 21.68476 | 174899.410 | 0.00 |
|
||
| ^1B1g | 3 | 0.8793981 | 23.92964 | 193005.572 | 1.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7264287 | 19.76713 | 159432.680 | 0.40 |
|
||
| ^3B1g | 2 | 0.7630557 | 20.76380 | 167471.365 | 0.00 |
|
||
| ^3B1g | 3 | 0.7848418 | 21.35663 | 172252.852 | 1.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3882491 | 10.56479 | 85210.817 | 96.73 |
|
||
| ^1B1u | 2 | 0.6134044 | 16.69158 | 134626.701 | 97.09 |
|
||
| ^1B1u | 3 | 0.8144466 | 22.16222 | 178750.373 | 93.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2763149 | 7.51891 | 60644.116 | 99.51 |
|
||
| ^3B1u | 2 | 0.3276163 | 8.91489 | 71903.466 | 99.47 |
|
||
| ^3B1u | 3 | 0.7535974 | 20.50643 | 165395.504 | 97.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3469469 | 9.44091 | 76146.044 | 94.19 |
|
||
| ^1B2g | 2 | 0.8552212 | 23.27175 | 187699.351 | 88.37 |
|
||
| ^1B2g | 3 | 0.9104209 | 24.77381 | 199814.294 | 43.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2945666 | 8.01556 | 64649.889 | 98.78 |
|
||
| ^3B2g | 2 | 0.8200043 | 22.31345 | 179970.130 | 97.69 |
|
||
| ^3B2g | 3 | 0.8619086 | 23.45373 | 189167.081 | 27.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3469469 | 9.44091 | 76146.044 | 94.19 |
|
||
| ^1B3g | 2 | 0.8552212 | 23.27175 | 187699.351 | 88.37 |
|
||
| ^1B3g | 3 | 0.9104209 | 24.77381 | 199814.294 | 43.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2945666 | 8.01556 | 64649.889 | 98.78 |
|
||
| ^3B3g | 2 | 0.8200043 | 22.31345 | 179970.130 | 97.69 |
|
||
| ^3B3g | 3 | 0.8619086 | 23.45373 | 189167.081 | 27.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3719910 | 10.12239 | 81642.577 | 97.95 |
|
||
| ^1Au | 2 | 0.3882490 | 10.56479 | 85210.795 | 96.73 |
|
||
| ^1Au | 3 | 1.0334938 | 28.12280 | 226825.679 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3276165 | 8.91490 | 71903.512 | 99.47 |
|
||
| ^3Au | 2 | 0.3617389 | 9.84342 | 79392.519 | 99.09 |
|
||
| ^3Au | 3 | 0.8532485 | 23.21807 | 187266.397 | 1.45 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.5490236089
|
||
2 ^1Ag -108.4628584891
|
||
3 ^1Ag -108.3703312156
|
||
1 ^3Ag -108.5481085845
|
||
2 ^3Ag -108.3988366695
|
||
3 ^3Ag -108.3577678761
|
||
1 ^1B3u -108.7643694754
|
||
2 ^1B3u -108.4681564111
|
||
3 ^1B3u -108.4060276659
|
||
1 ^3B3u -108.8538240513
|
||
2 ^3B3u -108.5510176911
|
||
3 ^3B3u -108.4798027044
|
||
1 ^1B2u -108.7643694754
|
||
2 ^1B2u -108.4681564111
|
||
3 ^1B2u -108.4060276659
|
||
1 ^3B2u -108.8538240513
|
||
2 ^3B2u -108.5510176911
|
||
3 ^3B2u -108.4798027044
|
||
1 ^1B1g -108.4825791154
|
||
2 ^1B1g -108.4776374124
|
||
3 ^1B1g -108.3951396640
|
||
1 ^3B1g -108.5481090172
|
||
2 ^3B1g -108.5114820760
|
||
3 ^3B1g -108.4896960151
|
||
1 ^1B1u -108.8862887139
|
||
2 ^1B1u -108.6611333774
|
||
3 ^1B1u -108.4600911333
|
||
1 ^3B1u -108.9982228393
|
||
2 ^3B1u -108.9469214638
|
||
3 ^3B1u -108.5209403926
|
||
1 ^1B2g -108.9275908586
|
||
2 ^1B2g -108.4193165890
|
||
3 ^1B2g -108.3641168472
|
||
1 ^3B2g -108.9799711959
|
||
2 ^3B2g -108.4545335097
|
||
3 ^3B2g -108.4126291194
|
||
1 ^1B3g -108.9275908586
|
||
2 ^1B3g -108.4193165890
|
||
3 ^1B3g -108.3641168472
|
||
1 ^3B3g -108.9799711959
|
||
2 ^3B3g -108.4545335097
|
||
3 ^3B3g -108.4126291194
|
||
1 ^1Au -108.9025468111
|
||
2 ^1Au -108.8862888124
|
||
3 ^1Au -108.2410439190
|
||
1 ^3Au -108.9469212550
|
||
2 ^3Au -108.9127988296
|
||
3 ^3Au -108.4212892738
|
||
|
||
|
||
Total SCF energy: -108.9523427046
|
||
Total RSTAR energy: -109.2745377659
|
||
Total CC3 energy: -109.2878941130
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6563901 | 17.86128 | 144060.976 | 0.67 |
|
||
| ^1Ag | 2 | 0.7011142 | 19.07829 | 153876.778 | 0.36 |
|
||
| ^1Ag | 3 | 0.7280967 | 19.81252 | 159798.755 | 1.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6602570 | 17.96651 | 144909.666 | 0.27 |
|
||
| ^3Ag | 2 | 0.8339571 | 22.69313 | 183032.435 | 13.19 |
|
||
| ^3Ag | 3 | 0.8413715 | 22.89488 | 184659.690 | 12.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5007261 | 13.62545 | 109896.668 | 75.49 |
|
||
| ^1B3u | 2 | 0.7181863 | 19.54284 | 157623.681 | 15.26 |
|
||
| ^1B3u | 3 | 0.7802559 | 21.23184 | 171246.380 | 1.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4193959 | 11.41234 | 92046.763 | 97.11 |
|
||
| ^3B3u | 2 | 0.6384335 | 17.37266 | 140119.954 | 1.74 |
|
||
| ^3B3u | 3 | 0.6955764 | 18.92760 | 152661.370 | 6.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5007261 | 13.62545 | 109896.668 | 75.49 |
|
||
| ^1B2u | 2 | 0.7181863 | 19.54284 | 157623.681 | 15.26 |
|
||
| ^1B2u | 3 | 0.7802559 | 21.23184 | 171246.380 | 1.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4193959 | 11.41234 | 92046.763 | 97.11 |
|
||
| ^3B2u | 2 | 0.6384335 | 17.37266 | 140119.954 | 1.74 |
|
||
| ^3B2u | 3 | 0.6955764 | 18.92760 | 152661.370 | 6.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7011142 | 19.07829 | 153876.770 | 0.19 |
|
||
| ^1B1g | 2 | 0.7335784 | 19.96168 | 161001.840 | 0.00 |
|
||
| ^1B1g | 3 | 0.8027002 | 21.84258 | 176172.331 | 0.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6602576 | 17.96652 | 144909.791 | 0.27 |
|
||
| ^3B1g | 2 | 0.6698394 | 18.22726 | 147012.745 | 0.01 |
|
||
| ^3B1g | 3 | 0.7141224 | 19.43226 | 156731.755 | 0.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3817955 | 10.38918 | 83794.432 | 96.43 |
|
||
| ^1B1u | 2 | 0.5819885 | 15.83671 | 127731.721 | 96.83 |
|
||
| ^1B1u | 3 | 0.8095833 | 22.02988 | 177682.996 | 91.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2761144 | 7.51346 | 60600.113 | 99.48 |
|
||
| ^3B1u | 2 | 0.3251094 | 8.84668 | 71353.258 | 99.45 |
|
||
| ^3B1u | 3 | 0.7422082 | 20.19651 | 162895.866 | 91.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3449823 | 9.38745 | 75714.872 | 93.00 |
|
||
| ^1B2g | 2 | 0.8267300 | 22.49647 | 181446.256 | 48.50 |
|
||
| ^1B2g | 3 | 0.8585571 | 23.36253 | 188431.497 | 67.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2929846 | 7.97252 | 64302.683 | 98.58 |
|
||
| ^3B2g | 2 | 0.7783732 | 21.18061 | 170833.164 | 18.43 |
|
||
| ^3B2g | 3 | 0.8082783 | 21.99437 | 177396.591 | 94.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3449823 | 9.38745 | 75714.872 | 93.00 |
|
||
| ^1B3g | 2 | 0.8267300 | 22.49647 | 181446.256 | 48.50 |
|
||
| ^1B3g | 3 | 0.8585571 | 23.36253 | 188431.497 | 67.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2929846 | 7.97252 | 64302.683 | 98.58 |
|
||
| ^3B3g | 2 | 0.7783732 | 21.18061 | 170833.164 | 18.43 |
|
||
| ^3B3g | 3 | 0.8082783 | 21.99437 | 177396.591 | 94.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3671164 | 9.98975 | 80572.737 | 97.96 |
|
||
| ^1Au | 2 | 0.3817954 | 10.38918 | 83794.412 | 96.43 |
|
||
| ^1Au | 3 | 0.9290779 | 25.28149 | 203909.017 | 0.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3251025 | 8.84649 | 71351.758 | 99.45 |
|
||
| ^3Au | 2 | 0.3556395 | 9.67744 | 78053.848 | 98.97 |
|
||
| ^3Au | 3 | 0.7707336 | 20.97273 | 169156.466 | 1.13 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.6315040037
|
||
2 ^1Ag -108.5867799165
|
||
3 ^1Ag -108.5597974051
|
||
1 ^3Ag -108.6276370852
|
||
2 ^3Ag -108.4539369682
|
||
3 ^3Ag -108.4465226486
|
||
1 ^1B3u -108.7871680455
|
||
2 ^1B3u -108.5697077702
|
||
3 ^1B3u -108.5076381886
|
||
1 ^3B3u -108.8684981970
|
||
2 ^3B3u -108.6494606222
|
||
3 ^3B3u -108.5923177265
|
||
1 ^1B2u -108.7871680455
|
||
2 ^1B2u -108.5697077702
|
||
3 ^1B2u -108.5076381886
|
||
1 ^3B2u -108.8684981970
|
||
2 ^3B2u -108.6494606222
|
||
3 ^3B2u -108.5923177265
|
||
1 ^1B1g -108.5867799527
|
||
2 ^1B1g -108.5543157458
|
||
3 ^1B1g -108.4851939041
|
||
1 ^3B1g -108.6276365157
|
||
2 ^3B1g -108.6180547523
|
||
3 ^3B1g -108.5737716874
|
||
1 ^1B1u -108.9060985832
|
||
2 ^1B1u -108.7059055665
|
||
3 ^1B1u -108.4783108064
|
||
1 ^3B1u -109.0117796799
|
||
2 ^3B1u -108.9627847469
|
||
3 ^3B1u -108.5456859300
|
||
1 ^1B2g -108.9429117701
|
||
2 ^1B2g -108.4611641307
|
||
3 ^1B2g -108.4293370343
|
||
1 ^3B2g -108.9949095267
|
||
2 ^3B2g -108.5095209362
|
||
3 ^3B2g -108.4796157642
|
||
1 ^1B3g -108.9429117701
|
||
2 ^1B3g -108.4611641307
|
||
3 ^1B3g -108.4293370343
|
||
1 ^3B3g -108.9949095267
|
||
2 ^3B3g -108.5095209362
|
||
3 ^3B3g -108.4796157642
|
||
1 ^1Au -108.9207777077
|
||
2 ^1Au -108.9060986745
|
||
3 ^1Au -108.3588162606
|
||
1 ^3Au -108.9627915811
|
||
2 ^3Au -108.9322546093
|
||
3 ^3Au -108.5171605387
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1867.708 406.653
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:32:45 2019
|
||
Host name : nazare090.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 31 minutes 8 seconds
|
||
Total wall time used in DALTON: 6 minutes 47 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:32:45 2019
|
||
Host name : nazare090.cluster
|