18188 lines
806 KiB
Plaintext
18188 lines
806 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 09:34:17 2019
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Host name : nazare014.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/TZ-FC
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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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.FREEZE
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2 0
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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-pVTZ
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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 3.000
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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-pVTZ"
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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 1.50000000 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
|
||
|
||
|
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Atoms and basis sets
|
||
--------------------
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||
|
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Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 94 70
|
||
----------------------------------------------------------------------
|
||
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 1.5000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5000000000
|
||
|
||
|
||
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: 1.587532 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.587532
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 17.645670 0.000000 1.000000 0.000000
|
||
IC 17.645670 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 28640.40 MHz ( 0.955341 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 16.333333333333 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N pz 13 - 14
|
||
6 N pz 19 - 20
|
||
7 N pz 25 - 26
|
||
8 N dxx 27 + 28
|
||
9 N dyy 33 + 34
|
||
10 N dzz 37 + 38
|
||
11 N dxx 39 + 40
|
||
12 N dyy 45 + 46
|
||
13 N dzz 49 + 50
|
||
14 N fxxz 55 - 56
|
||
15 N fyyz 65 - 66
|
||
16 N fzzz 69 - 70
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
17 N px 9 + 10
|
||
18 N px 15 + 16
|
||
19 N px 21 + 22
|
||
20 N dxz 31 - 32
|
||
21 N dxz 43 - 44
|
||
22 N fxxx 51 + 52
|
||
23 N fxyy 57 + 58
|
||
24 N fxzz 61 + 62
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
25 N py 11 + 12
|
||
26 N py 17 + 18
|
||
27 N py 23 + 24
|
||
28 N dyz 35 - 36
|
||
29 N dyz 47 - 48
|
||
30 N fxxy 53 + 54
|
||
31 N fyyy 63 + 64
|
||
32 N fyzz 67 + 68
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
33 N dxy 29 + 30
|
||
34 N dxy 41 + 42
|
||
35 N fxyz 59 - 60
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
36 N s 1 - 2
|
||
37 N s 3 - 4
|
||
38 N s 5 - 6
|
||
39 N s 7 - 8
|
||
40 N pz 13 + 14
|
||
41 N pz 19 + 20
|
||
42 N pz 25 + 26
|
||
43 N dxx 27 - 28
|
||
44 N dyy 33 - 34
|
||
45 N dzz 37 - 38
|
||
46 N dxx 39 - 40
|
||
47 N dyy 45 - 46
|
||
48 N dzz 49 - 50
|
||
49 N fxxz 55 + 56
|
||
50 N fyyz 65 + 66
|
||
51 N fzzz 69 + 70
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
52 N px 9 - 10
|
||
53 N px 15 - 16
|
||
54 N px 21 - 22
|
||
55 N dxz 31 + 32
|
||
56 N dxz 43 + 44
|
||
57 N fxxx 51 - 52
|
||
58 N fxyy 57 - 58
|
||
59 N fxzz 61 - 62
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
60 N py 11 - 12
|
||
61 N py 17 - 18
|
||
62 N py 23 - 24
|
||
63 N dyz 35 + 36
|
||
64 N dyz 47 + 48
|
||
65 N fxxy 53 - 54
|
||
66 N fyyy 63 - 64
|
||
67 N fyzz 67 - 68
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
68 N dxy 29 - 30
|
||
69 N dxy 41 - 42
|
||
70 N fxyz 59 + 60
|
||
|
||
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: 405067 ( 13.1% )
|
||
HERMIT - Megabytes written: 4.644
|
||
|
||
Time used in TWOINT is 0.33 seconds
|
||
Total CPU time used in HERMIT: 0.34 seconds
|
||
Total wall time used in HERMIT: 0.09 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
|
||
-15.670204 -1.181936 -0.539785
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.579397
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.579397
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.671289 -0.868177 -0.346210
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.438003
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.438003
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:34:17 2019
|
||
Host name : nazare014.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 70 | 16 8 8 3 16 8 8 3
|
||
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
||
|
||
** 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
|
||
|
||
-Implicit frozen core calculation
|
||
-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 -108.508985011 1.59D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011203
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.627902979 2.63D-01 -1.19D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011980
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.631942602 6.45D-02 -4.04D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012264
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.632374266 1.31D-02 -4.32D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011713
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.632394078 2.77D-03 -1.98D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011771
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.632394893 4.90D-04 -8.15D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011733
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.632394918 5.58D-05 -2.47D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011736
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.632394918 7.92D-06 -3.81D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011736
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.632394918 6.45D-07 -7.43D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.632394918208 6.45D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 3 1 1 0 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -15.79828493 -1.20028999 -0.56299438 0.38578585 0.60005830
|
||
1.10541070 1.59444527 1.81488297 2.73386614 3.80587781
|
||
3.94453888 4.71988211 5.35352725 5.97079876 8.13752904
|
||
11.64299963
|
||
|
||
2 B3u -0.46974258 0.57034973 1.10320118 2.55329690 3.84491380
|
||
4.13295601 4.87184359 5.45065760
|
||
|
||
3 B2u -0.46974258 0.57034973 1.10320118 2.55329690 3.84491380
|
||
4.13295601 4.87184359 5.45065760
|
||
|
||
4 B1g 1.10541070 3.94453888 4.71988211
|
||
|
||
5 B1u -15.79766149 -0.91021357 0.21542045 0.50037215 0.78670025
|
||
1.35578433 1.88733698 1.92930652 3.75273505 4.43415053
|
||
4.85820532 4.95235321 5.81242760 8.35350298 8.72478525
|
||
11.76281216
|
||
|
||
6 B2g -0.01789561 0.65430764 1.74287137 2.78931163 4.20960469
|
||
4.76483402 5.39426854 5.77396153
|
||
|
||
7 B3g -0.01789561 0.65430764 1.74287137 2.78931163 4.20960469
|
||
4.76483402 5.39426854 5.77396153
|
||
|
||
8 Au 1.35578433 4.43415053 4.85820532
|
||
|
||
E(LUMO) : -0.01789561 au (symmetry 7)
|
||
- E(HOMO) : -0.46974258 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.45184698 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.149 0.030
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.632394918208
|
||
@ Nuclear repulsion: 16.333333333333
|
||
@ Electronic energy: -124.965728251541
|
||
|
||
@ Final gradient norm: 0.000000644631
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:34:17 2019
|
||
Host name : nazare014.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 0.7048 -0.0049 0.0020 -0.0205 -0.0276 0.0000 0.0879
|
||
2 N :s -0.0098 0.6539 0.1964 0.2416 -0.0856 0.0000 0.3996
|
||
3 N :s 0.0025 0.0059 -0.0019 0.5748 -0.0764 -0.0000 -0.4373
|
||
4 N :s 0.0005 -0.0701 0.1098 -2.3098 0.1010 -0.0000 0.9873
|
||
5 N :pz -0.0031 -0.1295 0.6569 0.0874 -0.0116 -0.0000 -0.0168
|
||
6 N :pz 0.0022 -0.0050 -0.0092 0.0749 1.1434 0.0000 0.7409
|
||
7 N :pz 0.0007 0.0230 -0.0265 -0.1098 -1.0461 -0.0000 -0.5437
|
||
8 N :dxx 0.0007 -0.0009 0.0020 0.0632 -0.0011 0.0078 -0.0564
|
||
9 N :dyy 0.0007 -0.0009 0.0020 0.0632 -0.0011 -0.0078 -0.0564
|
||
10 N :dzz 0.0008 0.0043 -0.0057 0.0627 -0.0113 -0.0000 -0.0358
|
||
11 N :dxx 0.0014 -0.0018 -0.0010 0.4154 -0.0426 -0.3370 -0.5763
|
||
12 N :dyy 0.0014 -0.0018 -0.0010 0.4154 -0.0426 0.3370 -0.5763
|
||
13 N :dzz 0.0015 0.0112 -0.0210 0.4285 -0.1020 -0.0000 0.0758
|
||
14 N :fxxz -0.0000 0.0009 -0.0001 -0.0043 -0.0735 0.0072 -0.0508
|
||
15 N :fyyz -0.0000 0.0009 -0.0001 -0.0043 -0.0735 -0.0072 -0.0508
|
||
16 N :fzzz -0.0001 -0.0011 0.0016 -0.0045 -0.0774 -0.0000 -0.0374
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s 0.5616 0.0212 0.2189 -0.0000 -0.0000 -0.0134
|
||
2 N :s 2.7676 -0.0103 0.5983 -0.0000 -0.0000 0.0631
|
||
3 N :s -0.8625 0.0279 -0.2583 0.0000 0.0000 0.1568
|
||
4 N :s 0.7574 -0.0374 -0.2249 0.0000 0.0000 -0.2382
|
||
5 N :pz 0.1377 3.1965 -0.0081 0.0000 0.0000 0.6594
|
||
6 N :pz -0.4896 -4.7272 0.9978 -0.0000 -0.0000 -3.2071
|
||
7 N :pz 0.0841 -0.2737 -0.1466 0.0000 0.0000 0.3529
|
||
8 N :dxx -0.1234 -0.0036 -0.1298 -0.0232 -0.4102 -0.2052
|
||
9 N :dyy -0.1234 -0.0036 -0.1298 0.0232 0.4102 -0.2052
|
||
10 N :dzz -0.1292 -0.0086 0.1440 -0.0000 0.0000 0.3974
|
||
11 N :dxx -0.6971 0.0791 0.0260 -0.0185 0.1935 0.2142
|
||
12 N :dyy -0.6971 0.0791 0.0260 0.0185 -0.1935 0.2142
|
||
13 N :dzz -0.8034 -0.0297 -0.1495 -0.0000 0.0000 -0.2173
|
||
14 N :fxxz 0.0436 0.2863 0.0515 -0.3422 0.0294 0.3814
|
||
15 N :fyyz 0.0436 0.2863 0.0515 0.3422 -0.0294 0.3814
|
||
16 N :fzzz 0.0184 0.3394 -0.2989 0.0000 0.0000 0.4420
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6168 -0.1589 0.1944 -3.0954 0.3638 0.0000 0.1315
|
||
2 N :px -0.0241 -1.1101 0.0125 4.7481 -0.7553 0.0000 -0.4346
|
||
3 N :px 0.0493 0.8816 -0.0493 0.4111 0.0015 0.0000 -0.0124
|
||
4 N :dxz -0.0065 -0.0006 0.0046 -0.0009 -0.1139 -0.0000 0.8250
|
||
5 N :dxz -0.0317 0.0623 0.6030 0.0899 0.1226 0.0000 -0.3811
|
||
6 N :fxxx 0.0013 0.0775 -0.0013 -0.3346 -0.0414 -0.1438 0.0345
|
||
7 N :fxyy 0.0013 0.0775 -0.0013 -0.3346 -0.0414 0.4314 0.0345
|
||
8 N :fxzz 0.0048 0.0758 0.0008 -0.3117 0.4780 0.0000 0.0950
|
||
|
||
Orbital 8
|
||
1 N :px -0.8517
|
||
2 N :px 4.8475
|
||
3 N :px -0.2437
|
||
4 N :dxz 0.0462
|
||
5 N :dxz 0.0181
|
||
6 N :fxxx -0.6918
|
||
7 N :fxyy -0.6918
|
||
8 N :fxzz -0.6865
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6168 -0.1589 0.1944 -3.0954 0.3638 0.0000 0.1315
|
||
2 N :py -0.0241 -1.1101 0.0125 4.7481 -0.7553 -0.0000 -0.4346
|
||
3 N :py 0.0493 0.8816 -0.0493 0.4111 0.0015 -0.0000 -0.0124
|
||
4 N :dyz -0.0065 -0.0006 0.0046 -0.0009 -0.1139 0.0000 0.8250
|
||
5 N :dyz -0.0317 0.0623 0.6030 0.0899 0.1226 -0.0000 -0.3811
|
||
6 N :fxxy 0.0013 0.0775 -0.0013 -0.3346 -0.0414 0.4314 0.0345
|
||
7 N :fyyy 0.0013 0.0775 -0.0013 -0.3346 -0.0414 -0.1438 0.0345
|
||
8 N :fyzz 0.0048 0.0758 0.0008 -0.3117 0.4780 0.0000 0.0950
|
||
|
||
Orbital 8
|
||
1 N :py -0.8517
|
||
2 N :py 4.8475
|
||
3 N :py -0.2437
|
||
4 N :dyz 0.0462
|
||
5 N :dyz 0.0181
|
||
6 N :fxxy -0.6918
|
||
7 N :fyyy -0.6918
|
||
8 N :fyzz -0.6865
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy -0.0155 0.0463 0.8205
|
||
2 N :dxy 0.6741 0.0371 -0.3870
|
||
3 N :fxyz -0.0145 0.6844 -0.0587
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7045 0.0005 0.0158 0.0300 -0.1722 0.0000 -0.4932
|
||
2 N :s -0.0113 0.7196 -0.3030 -0.0044 -0.8169 0.0000 -2.3547
|
||
3 N :s 0.0031 0.0149 -0.0621 -0.4649 -0.6994 -0.0000 0.9057
|
||
4 N :s -0.0014 -0.0198 -0.5135 1.7942 6.8113 0.0000 -0.7337
|
||
5 N :pz -0.0043 0.1875 0.6746 -0.4764 0.2049 -0.0000 -0.7149
|
||
6 N :pz 0.0056 -0.0144 -0.1203 -0.2851 0.5195 0.0000 0.3913
|
||
7 N :pz 0.0024 -0.0186 0.7409 0.7476 -3.0302 -0.0000 -0.3122
|
||
8 N :dxx 0.0009 0.0021 -0.0128 -0.0538 -0.0525 0.0049 0.1297
|
||
9 N :dyy 0.0009 0.0021 -0.0128 -0.0538 -0.0525 -0.0049 0.1297
|
||
10 N :dzz 0.0010 -0.0005 0.0022 -0.0439 -0.0822 -0.0000 0.0981
|
||
11 N :dxx 0.0018 0.0047 -0.0350 -0.3091 -0.5971 -0.3794 0.6547
|
||
12 N :dyy 0.0018 0.0047 -0.0350 -0.3091 -0.5971 0.3794 0.6547
|
||
13 N :dzz 0.0007 0.0017 -0.0521 -0.4769 -0.4633 -0.0000 1.2131
|
||
14 N :fxxz -0.0004 0.0007 0.0083 0.0145 -0.0242 -0.0059 -0.0277
|
||
15 N :fyyz -0.0004 0.0007 0.0083 0.0145 -0.0242 0.0059 -0.0277
|
||
16 N :fzzz -0.0001 0.0007 0.0098 0.0283 -0.0353 -0.0000 -0.0581
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s 0.0843 -0.0317 -0.0000 -0.0000 -0.0424
|
||
2 N :s 0.6644 -0.2582 -0.0000 -0.0000 -0.2119
|
||
3 N :s -0.7433 0.1569 0.0000 0.0000 0.2658
|
||
4 N :s 5.5169 -0.2121 -0.0000 0.0000 -2.3406
|
||
5 N :pz -0.5408 2.6081 -0.0000 0.0000 -0.1334
|
||
6 N :pz 0.3482 -4.1301 0.0000 -0.0000 -0.3650
|
||
7 N :pz -2.3112 -0.7370 0.0000 -0.0000 1.3252
|
||
8 N :dxx -0.0747 -0.0004 -0.1240 -0.4000 -0.2035
|
||
9 N :dyy -0.0747 -0.0004 0.1240 0.4000 -0.2035
|
||
10 N :dzz -0.1010 0.0446 -0.0000 0.0000 0.5311
|
||
11 N :dxx -0.9543 0.1102 0.0349 0.2357 0.4111
|
||
12 N :dyy -0.9543 0.1102 -0.0349 -0.2357 0.4111
|
||
13 N :dzz 0.1154 0.6497 0.0000 0.0000 -0.3871
|
||
14 N :fxxz -0.0237 0.0615 0.3460 -0.1224 0.1046
|
||
15 N :fyyz -0.0237 0.0615 -0.3460 0.1224 0.1046
|
||
16 N :fzzz -0.0371 0.2916 -0.0000 0.0000 0.1383
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.7039 -0.1796 -0.2748 -3.1923 -0.0000 -0.2129 -0.0707
|
||
2 N :px -0.0885 -1.1036 0.4115 4.9368 0.0000 0.0667 1.7154
|
||
3 N :px 0.1929 1.3442 -0.4656 0.2183 -0.0000 -0.0525 -0.4627
|
||
4 N :dxz 0.0037 0.0103 -0.0115 0.0057 -0.0000 -0.6930 -0.4896
|
||
5 N :dxz 0.0115 -0.0183 1.0095 -0.1274 0.0000 0.3615 0.6444
|
||
6 N :fxxx 0.0067 0.0735 -0.0303 -0.3175 -0.1449 -0.0368 -0.1880
|
||
7 N :fxyy 0.0067 0.0735 -0.0303 -0.3175 0.4346 -0.0368 -0.1880
|
||
8 N :fxzz 0.0047 0.0771 -0.0133 -0.3677 0.0000 0.2757 -0.6710
|
||
|
||
Orbital 8
|
||
1 N :px -1.4292
|
||
2 N :px 5.6157
|
||
3 N :px -0.1736
|
||
4 N :dxz 0.1988
|
||
5 N :dxz -0.4254
|
||
6 N :fxxx -0.7742
|
||
7 N :fxyy -0.7742
|
||
8 N :fxzz -0.4372
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.7039 -0.1796 -0.2748 -3.1923 0.0000 -0.2129 -0.0707
|
||
2 N :py -0.0885 -1.1036 0.4115 4.9368 -0.0000 0.0667 1.7154
|
||
3 N :py 0.1929 1.3442 -0.4656 0.2183 0.0000 -0.0525 -0.4627
|
||
4 N :dyz 0.0037 0.0103 -0.0115 0.0057 -0.0000 -0.6930 -0.4896
|
||
5 N :dyz 0.0115 -0.0183 1.0095 -0.1274 0.0000 0.3615 0.6444
|
||
6 N :fxxy 0.0067 0.0735 -0.0303 -0.3175 0.4346 -0.0368 -0.1880
|
||
7 N :fyyy 0.0067 0.0735 -0.0303 -0.3175 -0.1449 -0.0368 -0.1880
|
||
8 N :fyzz 0.0047 0.0771 -0.0133 -0.3677 0.0000 0.2757 -0.6710
|
||
|
||
Orbital 8
|
||
1 N :py -1.4292
|
||
2 N :py 5.6157
|
||
3 N :py -0.1736
|
||
4 N :dyz 0.1988
|
||
5 N :dyz -0.4254
|
||
6 N :fxxy -0.7742
|
||
7 N :fyyy -0.7742
|
||
8 N :fyzz -0.4372
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy -0.0098 -0.2480 0.7999
|
||
2 N :dxy 0.7587 0.0698 -0.4714
|
||
3 N :fxyz 0.0118 0.6919 0.2447
|
||
|
||
Total CPU time used in SIRIUS : 0.19 seconds
|
||
Total wall time used in SIRIUS : 0.04 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:34:17 2019
|
||
Host name : nazare014.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 *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7983
|
||
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.7977
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.2194203602990683
|
||
Iter. 1: Coupled cluster CC2 energy : -109.2166223530537508
|
||
Iter. 2: Coupled cluster CC2 energy : -109.2520580561185852
|
||
Iter. 3: Coupled cluster CC2 energy : -109.2635970188179613
|
||
Iter. 4: Coupled cluster CC2 energy : -109.2639325902549956
|
||
Iter. 5: Coupled cluster CC2 energy : -109.2640329060118773
|
||
Iter. 6: Coupled cluster CC2 energy : -109.2640327212167222
|
||
Iter. 7: Coupled cluster CC2 energy : -109.2640409048737808
|
||
Iter. 8: Coupled cluster CC2 energy : -109.2640429302132645
|
||
Iter. 9: Coupled cluster CC2 energy : -109.2640419698848717
|
||
Iter. 10: Coupled cluster CC2 energy : -109.2640422056811502
|
||
Iter. 11: Coupled cluster CC2 energy : -109.2640420888632491
|
||
Iter. 12: Coupled cluster CC2 energy : -109.2640420901215919
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.264042090122
|
||
Final 2-norm of the CC vector function: 1.29538546D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.6323949182
|
||
|
||
Total MP2 energy: -109.2194203603
|
||
|
||
Total CC2 energy: -109.2640420901
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6915
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6271944803 17.0668299773
|
||
2 0.6284505304 17.1010088403
|
||
3 0.7148418150 19.4518352766
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.636847609839393
|
||
@@ 1 2 -108.635591559697872
|
||
@@ 1 3 -108.549200275147641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.7912 %
|
||
|
||
Double Excitation Contribution : 12.2088 %
|
||
|
||
||T1||/||T2|| : 2.6816
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.777985 |
|
||
| 5 5 | 1 1 | 41 | | -0.481750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 3363 | -0.070214 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.131934 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.131931 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | -0.082343 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | -0.104795 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | -0.104796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
Printed all single excitations greater than 0.187394
|
||
|
||
Printed all double excitations greater than 0.069882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7636 %
|
||
|
||
Double Excitation Contribution : 9.2364 %
|
||
|
||
||T1||/||T2|| : 3.1348
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.778542 |
|
||
| 5 5 | 1 1 | 41 | | -0.509197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | 3378 | 0.086102 |
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | 3650 | -0.065750 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.073537 |
|
||
| 6 5 2 1 | 1 2 1 2 | 29 16 | 3665 | 0.074913 |
|
||
| 7 5 3 1 | 1 1 1 1 | 37 1 | 3910 | -0.065750 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.073537 |
|
||
| 7 5 3 1 | 1 2 1 2 | 37 16 | 3925 | 0.074908 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.087676 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.087675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
Printed all single excitations greater than 0.190540
|
||
|
||
Printed all double excitations greater than 0.060783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4518 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 64.3178 %
|
||
|
||
Double Excitation Contribution : 35.6822 %
|
||
|
||
||T1||/||T2|| : 1.3426
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.179116 |
|
||
| 1 1 | 2 2 | 15 | | -0.186345 |
|
||
| 2 2 | 1 1 | 27 | | -0.507398 |
|
||
| 3 3 | 1 1 | 34 | | -0.507411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.244796 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.416289 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.244797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9353
|
||
|
||
Printed all single excitations greater than 0.160397
|
||
|
||
Printed all double excitations greater than 0.119469
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5729332117 15.5903057491
|
||
2 0.6120085072 16.6535986290
|
||
3 0.7171803974 19.5154713421
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.691108878462217
|
||
@@ 1 2 -108.652033582928311
|
||
@@ 1 3 -108.546861692699864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6229 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4486 % / 2.9285 %
|
||
|
||
||T1||/||T2|| : 4.6740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.401050 |
|
||
| 5 5 | 1 1 | 41 | | 0.868818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.052537 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | 0.062959 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.081425 |
|
||
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.052537 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | 0.062959 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.081425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.195574
|
||
|
||
|
||
Printed all double excitations greater than 0.041843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0115 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1781 % / 1.8104 %
|
||
|
||
||T1||/||T2|| : 5.6975
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.881521 |
|
||
| 5 5 | 1 1 | 41 | | 0.358801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | 0.038964 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | 0.038964 |
|
||
| 6 5 2 1 | 1 2 1 2 | 29 16 | (+) 3665 | -0.039752 |
|
||
| 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 3665 | -0.038340 |
|
||
| 7 5 3 1 | 1 2 1 2 | 37 16 | (+) 3925 | -0.039752 |
|
||
| 7 5 3 1 | 1 2 1 2 | 37 16 | (-) 3925 | -0.038340 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | 0.039374 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | 0.051451 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | 0.051451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
|
||
Printed all single excitations greater than 0.196989
|
||
|
||
|
||
Printed all double excitations greater than 0.034575
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6563 %
|
||
|
||
Double Excitation Contribution (+/-): 6.1083 % / 1.2354 %
|
||
|
||
||T1||/||T2|| : 3.5521
|
||
|
||
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 | 27 | | -0.650436 |
|
||
| 3 3 | 1 1 | 34 | | -0.650436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.227736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9476
|
||
|
||
|
||
Printed all single excitations greater than 0.192516
|
||
|
||
|
||
Printed all double excitations greater than 0.054198
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
1 7.58177563D-01 2.51468382D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
2 7.58177563D-01-2.51468382D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.75817756
|
||
2 0.75817756
|
||
3 0.99697522
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
1 0.00251468
|
||
2 -0.00251468
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4564112713 12.4195824610
|
||
2 0.6599577034 17.9583626293
|
||
3 0.7407070299 20.1556635775
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.807630818824194
|
||
@@ 2 2 -108.604084386730548
|
||
@@ 2 3 -108.523335060226401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.2589 %
|
||
|
||
Double Excitation Contribution : 20.7411 %
|
||
|
||
||T1||/||T2|| : 1.9548
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.868588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.255036 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.210184 |
|
||
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.158254 |
|
||
| 8 5 3 1 | 1 12 1 1 | 31 12 | 3397 | 0.115360 |
|
||
| 2 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.118539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
Printed all single excitations greater than 0.178055
|
||
|
||
Printed all double excitations greater than 0.091085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9330 %
|
||
|
||
Double Excitation Contribution : 5.0670 %
|
||
|
||
||T1||/||T2|| : 4.3284
|
||
|
||
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 | 15 | | 0.972413 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.063616 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.045522 |
|
||
| 6 5 1 1 | 6 12 1 2 | 6 26 | 3932 | 0.087619 |
|
||
| 5 5 2 1 | 8 11 1 2 | 24 25 | 3910 | 0.055125 |
|
||
| 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | 0.094548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.194867
|
||
|
||
Printed all double excitations greater than 0.045020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1557 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8008 %
|
||
|
||
Double Excitation Contribution : 11.1992 %
|
||
|
||
||T1||/||T2|| : 2.8159
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | -0.897881 |
|
||
| 6 5 | 1 1 | 31 | | 0.252410 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.134206 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.117857 |
|
||
| 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.113216 |
|
||
| 5 5 2 1 | 14 14 1 1 | 30 14 | 3476 | 0.097858 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | -0.088823 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.085322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.188468
|
||
|
||
Printed all double excitations greater than 0.066930
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3934602263 10.7065973899
|
||
2 0.6373716110 17.3437637927
|
||
3 0.7255116734 19.7421768937
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.870581863796829
|
||
@@ 2 2 -108.626670479075244
|
||
@@ 2 3 -108.538530416723233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4403 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1487 % / 3.4110 %
|
||
|
||
||T1||/||T2|| : 4.5750
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.965155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.075620 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.073984 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.094699 |
|
||
| 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | -0.054199 |
|
||
| 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.060855 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.195387
|
||
|
||
|
||
Printed all double excitations greater than 0.042707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4897 % / 1.0548 %
|
||
|
||
||T1||/||T2|| : 7.9840
|
||
|
||
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 | 15 | | 0.979362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 6 12 1 2 | 6 26 | (+) 3932 | 0.037640 |
|
||
| 6 5 1 1 | 6 12 1 2 | 6 26 | (-) 3932 | -0.041011 |
|
||
| 5 5 2 1 | 8 11 1 2 | 24 25 | (+) 3910 | 0.025280 |
|
||
| 5 5 2 1 | 8 11 1 2 | 24 25 | (-) 3910 | -0.025583 |
|
||
| 2 5 5 1 | 5 11 1 2 | 38 25 | (-) 3924 | -0.037643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198449
|
||
|
||
|
||
Printed all double excitations greater than 0.024856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6045 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4811 % / 3.9145 %
|
||
|
||
||T1||/||T2|| : 4.1874
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | -0.934922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.113417 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.081466 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.083917 |
|
||
| 5 5 2 1 | 6 14 1 1 | 22 14 | (-) 3468 | -0.056387 |
|
||
| 5 5 2 1 | 14 14 1 1 | 30 14 | (-) 3476 | -0.047607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
|
||
Printed all single excitations greater than 0.194530
|
||
|
||
|
||
Printed all double excitations greater than 0.046456
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4564113659 12.4195850352
|
||
2 0.6599576217 17.9583604073
|
||
3 0.7407056012 20.1556247021
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.807630724223571
|
||
@@ 3 2 -108.604084468388919
|
||
@@ 3 3 -108.523336488872530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.2592 %
|
||
|
||
Double Excitation Contribution : 20.7408 %
|
||
|
||
||T1||/||T2|| : 1.9548
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.868589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.210184 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.255022 |
|
||
| 5 5 3 1 | 10 1 1 1 | 29 1 | 2955 | 0.118542 |
|
||
| 5 5 3 1 | 12 12 1 1 | 31 12 | 3397 | 0.115370 |
|
||
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.158257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
Printed all single excitations greater than 0.178055
|
||
|
||
Printed all double excitations greater than 0.091084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9330 %
|
||
|
||
Double Excitation Contribution : 5.0670 %
|
||
|
||
||T1||/||T2|| : 4.3284
|
||
|
||
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 | 18 | | 0.972413 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.063614 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.045521 |
|
||
| 7 6 1 2 | 1 2 2 1 | 9 30 | 4095 | 0.087622 |
|
||
| 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | 0.094551 |
|
||
| 3 6 5 2 | 2 1 1 1 | 35 29 | 4081 | 0.055123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.194867
|
||
|
||
Printed all double excitations greater than 0.045020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8014 %
|
||
|
||
Double Excitation Contribution : 11.1986 %
|
||
|
||
||T1||/||T2|| : 2.8160
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | -0.897880 |
|
||
| 7 5 | 1 1 | 31 | | 0.252424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.117854 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.134176 |
|
||
| 5 5 3 1 | 3 14 1 1 | 22 14 | 3468 | 0.097852 |
|
||
| 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.113211 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | -0.085325 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.088826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.188469
|
||
|
||
Printed all double excitations greater than 0.066929
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3934608743 10.7066150218
|
||
2 0.6373709935 17.3437469874
|
||
3 0.7255093213 19.7421128901
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.870581215836765
|
||
@@ 3 2 -108.626671096660104
|
||
@@ 3 3 -108.538532768811876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4404 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1487 % / 3.4108 %
|
||
|
||
||T1||/||T2|| : 4.5751
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.965154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.094695 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.075622 |
|
||
| 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.060855 |
|
||
| 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | -0.054188 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.073980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.195387
|
||
|
||
|
||
Printed all double excitations greater than 0.042706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4553 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4898 % / 1.0549 %
|
||
|
||
||T1||/||T2|| : 7.9836
|
||
|
||
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 | 18 | | 0.979360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 2 | 1 2 2 1 | 9 30 | (-) 4095 | -0.041016 |
|
||
| 8 6 2 2 | 1 2 1 1 | 17 30 | (-) 4103 | -0.037648 |
|
||
| 3 6 5 2 | 2 1 1 1 | 35 29 | (+) 4081 | 0.025283 |
|
||
| 3 6 5 2 | 2 1 1 1 | 35 29 | (-) 4081 | -0.025584 |
|
||
| 8 5 1 2 | 3 8 1 1 | 3 24 | (+) 5784 | -0.037645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198449
|
||
|
||
|
||
Printed all double excitations greater than 0.024857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6036 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4814 % / 3.9150 %
|
||
|
||
||T1||/||T2|| : 4.1870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.934921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.083914 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.113440 |
|
||
| 5 5 3 1 | 3 14 1 1 | 22 14 | (-) 3468 | 0.047609 |
|
||
| 5 5 3 1 | 11 14 1 1 | 30 14 | (-) 3476 | 0.056390 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.081488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
|
||
Printed all single excitations greater than 0.194529
|
||
|
||
|
||
Printed all double excitations greater than 0.046460
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7258312889 19.7508740744
|
||
2 0.7343632678 19.9830410288
|
||
3 0.9031232951 24.5752349707
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.538210801203661
|
||
@@ 4 2 -108.529678822358321
|
||
@@ 4 3 -108.360918795068329
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.1873 %
|
||
|
||
Double Excitation Contribution : 34.8127 %
|
||
|
||
||T1||/||T2|| : 1.3684
|
||
|
||
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 | 14 | | -0.563742 |
|
||
| 3 2 | 1 1 | 7 | | -0.563746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.289762 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.249409 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.289759 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.249407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.161477
|
||
|
||
Printed all double excitations greater than 0.118005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 66.7252 %
|
||
|
||
Double Excitation Contribution : 33.2748 %
|
||
|
||
||T1||/||T2|| : 1.4161
|
||
|
||
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 | 14 | | -0.570576 |
|
||
| 3 2 | 1 1 | 7 | | 0.570591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.264340 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.264340 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.264332 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.264333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
Printed all single excitations greater than 0.163371
|
||
|
||
Printed all double excitations greater than 0.115369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0163 %
|
||
|
||
Double Excitation Contribution : 99.9837 %
|
||
|
||
||T1||/||T2|| : 0.0128
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | -0.009016 |
|
||
| 3 2 | 5 1 | 11 | | 0.009018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.499962 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.499950 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.499954 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.499969 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.002550
|
||
|
||
Printed all double excitations greater than 0.199984
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7281590621 19.8142160041
|
||
2 0.7334312673 19.9576800070
|
||
3 0.9035536016 24.5869442069
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.535883028044452
|
||
@@ 4 2 -108.530610822789981
|
||
@@ 4 3 -108.360488488539644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3440 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6332 % / 9.0229 %
|
||
|
||
||T1||/||T2|| : 3.0588
|
||
|
||
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 | 14 | | 0.664534 |
|
||
| 3 2 | 1 1 | 7 | | 0.664470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.147523 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.123450 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.147539 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.123462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.190099
|
||
|
||
|
||
Printed all double excitations greater than 0.062148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9577 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.1912 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6433 % / 11.1656 %
|
||
|
||
||T1||/||T2|| : 2.7328
|
||
|
||
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 | 14 | | -0.656007 |
|
||
| 3 2 | 1 1 | 7 | | 0.655933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.175723 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.126515 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.175739 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.126529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.187820
|
||
|
||
|
||
Printed all double excitations greater than 0.068728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0245 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0001 % / 99.9755 %
|
||
|
||
||T1||/||T2|| : 0.0156
|
||
|
||
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 | 14 | | 0.004055 |
|
||
| 2 3 | 2 1 | 15 | | 0.005015 |
|
||
| 2 3 | 5 1 | 18 | | 0.008223 |
|
||
| 3 2 | 1 1 | 7 | | 0.004067 |
|
||
| 3 2 | 2 1 | 8 | | 0.005028 |
|
||
| 3 2 | 5 1 | 11 | | 0.008223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.454082 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.542183 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.453867 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.541854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.003128
|
||
|
||
|
||
Printed all double excitations greater than 0.199976
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2739142461 7.4535857926
|
||
2 0.3554163404 9.6713705934
|
||
3 0.5236950089 14.2504660956
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.990127843972175
|
||
@@ 5 2 -108.908625749711447
|
||
@@ 5 3 -108.740347081238667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9141 %
|
||
|
||
Double Excitation Contribution : 3.0859 %
|
||
|
||
||T1||/||T2|| : 5.6040
|
||
|
||
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 | 29 | | 0.692266 |
|
||
| 7 3 | 1 1 | 37 | | -0.692266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | 0.041224 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.041224 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.046176 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.046176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.196890
|
||
|
||
Printed all double excitations greater than 0.035134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9588 %
|
||
|
||
Double Excitation Contribution : 4.0412 %
|
||
|
||
||T1||/||T2|| : 4.8729
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.622338 |
|
||
| 6 2 | 1 1 | 29 | | -0.518759 |
|
||
| 7 3 | 1 1 | 37 | | -0.518759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.055355 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.064805 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.064805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.195917
|
||
|
||
Printed all double excitations greater than 0.040205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3292 %
|
||
|
||
Double Excitation Contribution : 6.6708 %
|
||
|
||
||T1||/||T2|| : 3.7404
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.214381 |
|
||
| 5 1 | 1 2 | 15 | | 0.818877 |
|
||
| 6 2 | 1 1 | 29 | | 0.289354 |
|
||
| 7 3 | 1 1 | 37 | | 0.289354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.095045 |
|
||
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.060335 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.107766 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.107766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
Printed all single excitations greater than 0.193214
|
||
|
||
Printed all double excitations greater than 0.051656
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1540419219 4.1916939217
|
||
2 0.2014368642 5.4813759065
|
||
3 0.3694585797 10.0534793620
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.110000168204294
|
||
@@ 5 2 -109.062605225897286
|
||
@@ 5 3 -108.894583510417092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1917 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3111 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2412 % / 0.4477 %
|
||
|
||
||T1||/||T2|| : 12.0063
|
||
|
||
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 | 29 | | 0.693171 |
|
||
| 7 3 | 1 1 | 37 | | 0.693171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.017368 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.017368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.199310
|
||
|
||
|
||
Printed all double excitations greater than 0.016600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2728 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1821 % / 0.5452 %
|
||
|
||
||T1||/||T2|| : 11.6835
|
||
|
||
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 | 29 | | -0.697709 |
|
||
| 7 3 | 1 1 | 37 | | 0.697709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.017135 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.017924 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.017135 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.017924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.199271
|
||
|
||
|
||
Printed all double excitations greater than 0.017056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5131 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4909 % / 0.9961 %
|
||
|
||
||T1||/||T2|| : 8.1395
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.960344 |
|
||
| 5 1 | 2 2 | 16 | | -0.205634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.044624 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.044624 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.036645 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.036645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.198507
|
||
|
||
|
||
Printed all double excitations greater than 0.024388
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2375419017 6.4638439539
|
||
2 0.4488482975 12.2137834743
|
||
3 0.6938082546 18.8794829838
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.026500188392077
|
||
@@ 6 2 -108.815193792656757
|
||
@@ 6 3 -108.570233835526068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7564 %
|
||
|
||
Double Excitation Contribution : 6.2436 %
|
||
|
||
||T1||/||T2|| : 3.8751
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.958319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.084066 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.128048 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.106693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.193656
|
||
|
||
Printed all double excitations greater than 0.049974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2027 %
|
||
|
||
Double Excitation Contribution : 2.7973 %
|
||
|
||
||T1||/||T2|| : 5.8949
|
||
|
||
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 | 17 | | 0.963836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.034407 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.038312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.197183
|
||
|
||
Printed all double excitations greater than 0.033450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.0684 %
|
||
|
||
Double Excitation Contribution : 18.9316 %
|
||
|
||
||T1||/||T2|| : 2.0693
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | -0.841802 |
|
||
| 6 1 | 1 2 | 9 | | 0.189789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | -0.094220 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.288276 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.200214 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.091195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9408
|
||
|
||
Printed all single excitations greater than 0.180076
|
||
|
||
Printed all double excitations greater than 0.087021
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2022773198 5.5042458650
|
||
2 0.4032223915 10.9722394168
|
||
3 0.6780747394 18.4513522563
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.061764770358337
|
||
@@ 6 2 -108.860819698635424
|
||
@@ 6 3 -108.585967350742834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2765 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5386 % / 1.1849 %
|
||
|
||
||T1||/||T2|| : 7.5513
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.978706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.031714 |
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.028350 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.041010 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.052211 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.027684 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.041049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.198269
|
||
|
||
|
||
Printed all double excitations greater than 0.026256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2224 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1841 % / 0.5935 %
|
||
|
||
||T1||/||T2|| : 11.2964
|
||
|
||
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 | 17 | | 0.964812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.003709 |
|
||
| 5 2 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.008459 |
|
||
| 5 2 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.003696 |
|
||
| 5 2 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008500 |
|
||
| 5 2 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.005011 |
|
||
| 5 2 1 1 | 6 1 2 1 | 20 1 | (-) 20 | 0.004539 |
|
||
| 5 2 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008500 |
|
||
| 5 2 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003833 |
|
||
| 5 2 1 1 | 2 4 2 2 | 16 11 | (-) 586 | 0.006495 |
|
||
| 5 2 1 1 | 4 4 2 2 | 18 11 | (-) 588 | 0.006743 |
|
||
| 5 2 1 1 | 5 4 2 2 | 19 11 | (-) 589 | -0.004130 |
|
||
| 5 2 1 1 | 6 4 2 2 | 20 11 | (-) 590 | 0.006030 |
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.005013 |
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.015178 |
|
||
| 6 2 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.004166 |
|
||
| 6 2 2 1 | 7 3 1 2 | 35 10 | (-) 548 | -0.005032 |
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.004413 |
|
||
| 7 2 3 1 | 1 3 1 2 | 37 10 | (-) 550 | -0.009528 |
|
||
| 7 2 3 1 | 2 3 1 2 | 38 10 | (-) 551 | 0.007918 |
|
||
| 7 2 3 1 | 3 3 1 2 | 39 10 | (-) 552 | -0.007385 |
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | -0.005919 |
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.012284 |
|
||
| 1 2 5 1 | 10 4 1 2 | 54 11 | (-) 624 | -0.004455 |
|
||
| 5 1 1 2 | 1 6 1 1 | 1 20 | (-) 1084 | -0.009560 |
|
||
| 5 1 1 2 | 2 6 1 1 | 2 20 | (-) 1085 | -0.003721 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.016981 |
|
||
| 5 1 1 2 | 13 6 1 1 | 13 20 | (-) 1096 | 0.003864 |
|
||
| 5 1 1 2 | 14 6 1 1 | 14 20 | (+) 1097 | 0.004946 |
|
||
| 5 1 1 2 | 9 7 1 1 | 9 21 | (-) 1149 | 0.005078 |
|
||
| 5 1 1 2 | 14 7 2 1 | 28 21 | (-) 1168 | 0.004017 |
|
||
| 5 1 1 2 | 1 11 2 1 | 15 25 | (-) 1383 | 0.003977 |
|
||
| 5 1 1 2 | 2 11 2 1 | 16 25 | (+) 1384 | -0.006652 |
|
||
| 5 1 1 2 | 2 11 2 1 | 16 25 | (-) 1384 | -0.005602 |
|
||
| 5 1 1 2 | 3 11 2 1 | 17 25 | (+) 1385 | -0.003564 |
|
||
| 5 1 1 2 | 4 11 2 1 | 18 25 | (+) 1386 | -0.011593 |
|
||
| 5 1 1 2 | 4 11 2 1 | 18 25 | (-) 1386 | -0.013602 |
|
||
| 5 1 1 2 | 5 11 2 1 | 19 25 | (+) 1387 | 0.009752 |
|
||
| 5 1 1 2 | 5 11 2 1 | 19 25 | (-) 1387 | 0.010905 |
|
||
| 5 1 1 2 | 6 11 2 1 | 20 25 | (+) 1388 | -0.009614 |
|
||
| 5 1 1 2 | 6 11 2 1 | 20 25 | (-) 1388 | -0.009549 |
|
||
| 5 1 1 2 | 7 11 2 1 | 21 25 | (+) 1389 | -0.003553 |
|
||
| 5 1 1 2 | 7 11 2 1 | 21 25 | (-) 1389 | -0.005181 |
|
||
| 5 1 1 2 | 1 12 1 1 | 1 26 | (+) 1426 | 0.004603 |
|
||
| 5 1 1 2 | 1 12 1 1 | 1 26 | (-) 1426 | 0.004851 |
|
||
| 6 1 2 2 | 7 6 1 1 | 35 20 | (-) 1118 | 0.005102 |
|
||
| 6 1 2 2 | 3 7 1 1 | 31 21 | (-) 1171 | 0.007367 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.010580 |
|
||
| 7 1 3 2 | 4 5 1 1 | 40 19 | (-) 1066 | 0.005013 |
|
||
| 7 1 3 2 | 3 6 1 1 | 39 20 | (-) 1122 | 0.004587 |
|
||
| 1 1 5 2 | 3 5 1 1 | 47 19 | (+) 1073 | 0.006511 |
|
||
| 1 1 5 2 | 9 5 1 1 | 53 19 | (-) 1079 | 0.003582 |
|
||
| 1 1 5 2 | 10 5 1 1 | 54 19 | (-) 1080 | -0.006080 |
|
||
| 1 1 5 2 | 12 5 1 1 | 56 19 | (-) 1082 | -0.012108 |
|
||
| 1 1 5 2 | 13 5 1 1 | 57 19 | (-) 1083 | 0.009948 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | 0.008422 |
|
||
| 1 1 5 2 | 10 11 1 1 | 54 25 | (+) 1422 | 0.005216 |
|
||
| 1 1 5 2 | 10 11 1 1 | 54 25 | (-) 1422 | 0.005137 |
|
||
| 1 1 5 2 | 12 11 1 1 | 56 25 | (-) 1424 | 0.003761 |
|
||
| 1 1 5 2 | 13 11 1 1 | 57 25 | (-) 1425 | -0.003909 |
|
||
| 7 4 3 3 | 1 3 1 1 | 37 30 | (-) 1690 | -0.003542 |
|
||
| 5 6 1 5 | 6 3 2 1 | 20 33 | (-) 1844 | -0.003699 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.012281 |
|
||
| 6 1 1 1 | 7 3 2 1 | 15 3 | (-) 2261 | -0.004381 |
|
||
| 6 1 1 1 | 1 10 1 2 | 1 23 | (+) 3047 | 0.009912 |
|
||
| 6 1 1 1 | 2 10 1 2 | 2 23 | (+) 3048 | -0.007240 |
|
||
| 6 1 1 1 | 3 10 1 2 | 3 23 | (+) 3049 | 0.006163 |
|
||
| 6 1 1 1 | 4 11 2 2 | 12 24 | (-) 3098 | -0.004972 |
|
||
| 6 1 1 1 | 5 11 2 2 | 13 24 | (-) 3099 | -0.009178 |
|
||
| 6 1 1 1 | 7 11 2 2 | 15 24 | (+) 3101 | -0.006097 |
|
||
| 6 1 1 1 | 8 11 2 2 | 16 24 | (+) 3102 | 0.005669 |
|
||
| 6 1 1 1 | 6 13 1 2 | 6 26 | (-) 3172 | -0.007193 |
|
||
| 6 1 1 1 | 5 13 2 2 | 13 26 | (-) 3179 | -0.008701 |
|
||
| 5 1 2 1 | 12 1 1 1 | 28 1 | (-) 2194 | -0.004940 |
|
||
| 5 1 2 1 | 5 2 1 2 | 21 15 | (-) 2747 | 0.004555 |
|
||
| 5 1 2 1 | 10 9 1 2 | 26 22 | (+) 3032 | -0.004833 |
|
||
| 5 1 2 1 | 10 9 1 2 | 26 22 | (-) 3032 | -0.004953 |
|
||
| 5 1 2 1 | 11 9 1 2 | 27 22 | (+) 3033 | 0.005072 |
|
||
| 5 1 2 1 | 11 9 1 2 | 27 22 | (-) 3033 | 0.003775 |
|
||
| 5 1 2 1 | 12 9 1 2 | 28 22 | (-) 3034 | 0.003555 |
|
||
| 5 1 2 1 | 14 9 1 2 | 30 22 | (+) 3036 | -0.004049 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | -0.003538 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | -0.005315 |
|
||
| 5 1 2 1 | 10 10 1 2 | 26 23 | (+) 3072 | 0.005015 |
|
||
| 5 1 2 1 | 11 10 1 2 | 27 23 | (+) 3073 | -0.005282 |
|
||
| 5 1 2 1 | 11 10 1 2 | 27 23 | (-) 3073 | -0.003674 |
|
||
| 5 1 2 1 | 14 10 1 2 | 30 23 | (+) 3076 | 0.004557 |
|
||
| 5 1 2 1 | 14 10 1 2 | 30 23 | (-) 3076 | 0.003942 |
|
||
| 5 1 2 1 | 1 11 1 2 | 17 24 | (-) 3103 | -0.003588 |
|
||
| 5 1 2 1 | 9 11 1 2 | 25 24 | (-) 3111 | 0.006995 |
|
||
| 5 1 2 1 | 11 12 1 2 | 27 25 | (+) 3153 | -0.003839 |
|
||
| 5 1 2 1 | 11 12 1 2 | 27 25 | (-) 3153 | 0.008020 |
|
||
| 5 1 2 1 | 13 12 1 2 | 29 25 | (+) 3155 | 0.003571 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.011172 |
|
||
| 8 1 3 1 | 2 11 1 2 | 32 24 | (-) 3118 | 0.008769 |
|
||
| 2 1 5 1 | 6 10 1 2 | 39 23 | (-) 3085 | -0.004729 |
|
||
| 2 1 5 1 | 6 11 1 2 | 39 24 | (-) 3125 | 0.003801 |
|
||
| 2 1 5 1 | 7 11 1 2 | 40 24 | (-) 3126 | 0.004720 |
|
||
| 2 1 5 1 | 6 12 1 2 | 39 25 | (-) 3165 | -0.005842 |
|
||
| 6 2 1 2 | 7 4 2 1 | 15 30 | (-) 3341 | 0.005005 |
|
||
| 5 2 2 2 | 11 1 1 1 | 27 27 | (-) 3233 | -0.006049 |
|
||
| 5 2 2 2 | 13 3 1 1 | 29 29 | (-) 3315 | -0.004581 |
|
||
| 8 2 3 2 | 1 3 1 1 | 31 29 | (-) 3317 | 0.003924 |
|
||
| 5 5 2 5 | 5 2 1 1 | 21 42 | (-) 3827 | 0.006049 |
|
||
| 5 5 2 5 | 7 6 1 1 | 23 46 | (-) 3989 | -0.004331 |
|
||
| 2 5 5 5 | 4 7 1 1 | 37 47 | (-) 4043 | 0.003598 |
|
||
| 7 4 1 1 | 7 1 1 1 | 7 1 | (-) 4333 | -0.003626 |
|
||
| 7 4 1 1 | 8 1 1 1 | 8 1 | (-) 4334 | -0.004617 |
|
||
| 7 3 1 2 | 4 6 1 1 | 4 12 | (-) 4770 | 0.005278 |
|
||
| 7 3 1 2 | 2 7 2 1 | 10 13 | (+) 4816 | -0.006157 |
|
||
| 5 3 3 2 | 8 6 1 1 | 27 12 | (+) 4793 | 0.007641 |
|
||
| 3 3 5 2 | 5 5 1 1 | 38 11 | (+) 4764 | -0.005072 |
|
||
| 3 3 5 2 | 5 5 1 1 | 38 11 | (-) 4764 | -0.003775 |
|
||
| 3 2 5 3 | 7 1 1 1 | 40 14 | (+) 4886 | 0.003531 |
|
||
| 8 3 1 1 | 2 3 2 2 | 5 10 | (-) 5476 | 0.004017 |
|
||
| 7 3 2 1 | 6 3 1 2 | 12 10 | (+) 5483 | 0.005489 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.010334 |
|
||
| 7 3 2 1 | 4 4 1 2 | 10 11 | (-) 5506 | 0.003659 |
|
||
| 7 3 2 1 | 5 4 1 2 | 11 11 | (+) 5507 | 0.004873 |
|
||
| 7 3 2 1 | 7 6 1 2 | 13 13 | (-) 5559 | 0.005068 |
|
||
| 7 3 2 1 | 4 7 1 2 | 10 14 | (-) 5581 | 0.007756 |
|
||
| 6 3 3 1 | 8 5 1 2 | 22 12 | (-) 5543 | 0.006635 |
|
||
| 4 3 5 1 | 1 3 1 2 | 23 10 | (-) 5494 | -0.004879 |
|
||
| 4 3 5 1 | 2 6 1 2 | 24 13 | (-) 5570 | 0.004134 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.006063 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.003932 |
|
||
| 6 1 3 3 | 8 5 1 1 | 22 22 | (+) 5793 | -0.003564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.199221
|
||
|
||
|
||
Printed all double excitations greater than 0.003527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2668 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6604 % / 3.0729 %
|
||
|
||
||T1||/||T2|| : 5.0780
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | 0.943541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.054621 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.055178 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.104409 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.054128 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.046029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
|
||
Printed all single excitations greater than 0.196231
|
||
|
||
|
||
Printed all double excitations greater than 0.038643
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2375419017 6.4638439539
|
||
2 0.4488482975 12.2137834743
|
||
3 0.6938082546 18.8794829838
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.026500188392077
|
||
@@ 7 2 -108.815193792656757
|
||
@@ 7 3 -108.570233835526068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7564 %
|
||
|
||
Double Excitation Contribution : 6.2436 %
|
||
|
||
||T1||/||T2|| : 3.8751
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.958319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.084066 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.106693 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.128048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.193656
|
||
|
||
Printed all double excitations greater than 0.049974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2027 %
|
||
|
||
Double Excitation Contribution : 2.7973 %
|
||
|
||
||T1||/||T2|| : 5.8949
|
||
|
||
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 | 20 | | 0.963836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.034407 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.038312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.197183
|
||
|
||
Printed all double excitations greater than 0.033450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.0684 %
|
||
|
||
Double Excitation Contribution : 18.9316 %
|
||
|
||
||T1||/||T2|| : 2.0693
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | -0.841802 |
|
||
| 7 1 | 1 2 | 9 | | 0.189789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | -0.094220 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.200214 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.288276 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.091195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9408
|
||
|
||
Printed all single excitations greater than 0.180076
|
||
|
||
Printed all double excitations greater than 0.087021
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2022773198 5.5042458650
|
||
2 0.4032223915 10.9722394168
|
||
3 0.6780747394 18.4513522563
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.061764770358337
|
||
@@ 7 2 -108.860819698635410
|
||
@@ 7 3 -108.585967350742834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2765 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5386 % / 1.1849 %
|
||
|
||
||T1||/||T2|| : 7.5513
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.978706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.031714 |
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.028350 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.041049 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.052211 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.027684 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.041010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.198269
|
||
|
||
|
||
Printed all double excitations greater than 0.026256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2224 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1841 % / 0.5935 %
|
||
|
||
||T1||/||T2|| : 11.2964
|
||
|
||
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 | 20 | | 0.964812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.003709 |
|
||
| 5 3 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.008459 |
|
||
| 5 3 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.008500 |
|
||
| 5 3 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.003696 |
|
||
| 5 3 1 1 | 6 1 2 1 | 20 1 | (-) 20 | -0.008500 |
|
||
| 5 3 1 1 | 8 1 2 1 | 22 1 | (-) 22 | -0.005011 |
|
||
| 5 3 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.004539 |
|
||
| 5 3 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003833 |
|
||
| 5 3 1 1 | 5 4 2 2 | 19 11 | (-) 589 | 0.006495 |
|
||
| 5 3 1 1 | 7 4 2 2 | 21 11 | (-) 591 | 0.006743 |
|
||
| 5 3 1 1 | 8 4 2 2 | 22 11 | (-) 592 | -0.004130 |
|
||
| 5 3 1 1 | 9 4 2 2 | 23 11 | (-) 593 | 0.006030 |
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.005013 |
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.015178 |
|
||
| 6 3 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.004166 |
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.004413 |
|
||
| 7 3 3 1 | 2 3 1 2 | 38 10 | (-) 551 | -0.005032 |
|
||
| 7 3 3 1 | 4 3 1 2 | 40 10 | (-) 553 | -0.009528 |
|
||
| 7 3 3 1 | 5 3 1 2 | 41 10 | (-) 554 | 0.007918 |
|
||
| 7 3 3 1 | 6 3 1 2 | 42 10 | (-) 555 | -0.007385 |
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | -0.005919 |
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.012284 |
|
||
| 1 3 5 1 | 13 4 1 2 | 57 11 | (-) 627 | -0.004455 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 20 | (-) 1085 | -0.013602 |
|
||
| 5 1 1 3 | 3 3 1 1 | 3 20 | (-) 1086 | 0.010905 |
|
||
| 5 1 1 3 | 4 3 1 1 | 4 20 | (-) 1087 | -0.009549 |
|
||
| 5 1 1 3 | 5 3 1 1 | 5 20 | (-) 1088 | -0.005181 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.006063 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.010580 |
|
||
| 5 1 1 3 | 2 8 1 1 | 2 25 | (-) 1370 | 0.005013 |
|
||
| 5 1 1 3 | 9 8 1 1 | 9 25 | (+) 1377 | 0.006511 |
|
||
| 5 1 1 3 | 1 8 2 1 | 15 25 | (+) 1383 | 0.003564 |
|
||
| 5 1 1 3 | 4 8 2 1 | 18 25 | (-) 1386 | 0.003582 |
|
||
| 5 1 1 3 | 5 8 2 1 | 19 25 | (-) 1387 | -0.006080 |
|
||
| 5 1 1 3 | 7 8 2 1 | 21 25 | (-) 1389 | -0.012108 |
|
||
| 5 1 1 3 | 8 8 2 1 | 22 25 | (-) 1390 | 0.009948 |
|
||
| 5 1 1 3 | 9 8 2 1 | 23 25 | (-) 1391 | -0.009560 |
|
||
| 5 1 1 3 | 10 8 2 1 | 24 25 | (-) 1392 | -0.003721 |
|
||
| 5 1 1 3 | 4 9 1 1 | 4 26 | (-) 1429 | 0.004587 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | 0.008422 |
|
||
| 5 1 1 3 | 14 9 2 1 | 28 26 | (-) 1453 | 0.005078 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.016981 |
|
||
| 6 1 2 3 | 4 8 1 1 | 32 25 | (-) 1400 | 0.003864 |
|
||
| 6 1 2 3 | 5 8 1 1 | 33 25 | (+) 1401 | 0.004946 |
|
||
| 6 1 2 3 | 6 9 1 1 | 34 26 | (-) 1459 | 0.004017 |
|
||
| 7 1 3 3 | 2 3 1 1 | 38 20 | (-) 1121 | 0.005137 |
|
||
| 7 1 3 3 | 4 3 1 1 | 40 20 | (-) 1123 | 0.003761 |
|
||
| 7 1 3 3 | 5 3 1 1 | 41 20 | (-) 1124 | -0.003909 |
|
||
| 7 1 3 3 | 6 3 1 1 | 42 20 | (-) 1125 | 0.004851 |
|
||
| 7 1 3 3 | 4 13 1 1 | 40 30 | (-) 1693 | -0.003542 |
|
||
| 1 1 5 3 | 12 2 1 1 | 56 19 | (-) 1082 | 0.003977 |
|
||
| 1 1 5 3 | 13 2 1 1 | 57 19 | (-) 1083 | -0.005602 |
|
||
| 1 1 5 3 | 13 8 1 1 | 57 25 | (-) 1425 | 0.005102 |
|
||
| 1 1 5 3 | 6 9 1 1 | 50 26 | (-) 1475 | 0.007367 |
|
||
| 5 7 1 5 | 9 3 2 1 | 23 33 | (-) 1847 | -0.003699 |
|
||
| 6 4 1 1 | 6 1 2 1 | 14 1 | (-) 2180 | -0.003626 |
|
||
| 6 4 1 1 | 7 1 2 1 | 15 1 | (-) 2181 | -0.004617 |
|
||
| 6 3 1 2 | 1 4 2 1 | 9 10 | (+) 2535 | -0.005072 |
|
||
| 6 3 1 2 | 1 4 2 1 | 9 10 | (-) 2535 | -0.003775 |
|
||
| 5 3 2 2 | 6 4 1 1 | 22 10 | (-) 2548 | 0.005278 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.012281 |
|
||
| 7 1 1 1 | 7 3 2 1 | 15 3 | (-) 3181 | -0.004381 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.011172 |
|
||
| 5 1 3 1 | 2 2 1 2 | 21 15 | (-) 3667 | 0.004555 |
|
||
| 5 1 3 1 | 6 10 1 2 | 25 23 | (-) 3991 | 0.006049 |
|
||
| 5 1 3 1 | 9 13 1 2 | 28 26 | (+) 4114 | -0.004833 |
|
||
| 5 1 3 1 | 9 13 1 2 | 28 26 | (-) 4114 | -0.004953 |
|
||
| 5 1 3 1 | 10 13 1 2 | 29 26 | (+) 4115 | -0.005072 |
|
||
| 5 1 3 1 | 10 13 1 2 | 29 26 | (-) 4115 | -0.003775 |
|
||
| 5 1 3 1 | 11 13 1 2 | 30 26 | (-) 4116 | 0.003555 |
|
||
| 5 1 3 1 | 13 13 1 2 | 32 26 | (+) 4118 | -0.004049 |
|
||
| 3 1 5 1 | 2 1 1 1 | 35 1 | (-) 3121 | -0.004940 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 27 | (+) 4129 | 0.009912 |
|
||
| 7 2 1 2 | 4 1 1 1 | 4 27 | (+) 4130 | -0.007240 |
|
||
| 7 2 1 2 | 5 1 1 1 | 5 27 | (+) 4131 | 0.006163 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | -0.003538 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 28 | (-) 4167 | -0.004729 |
|
||
| 7 2 1 2 | 6 2 2 1 | 14 28 | (-) 4180 | -0.004972 |
|
||
| 7 2 1 2 | 7 2 2 1 | 15 28 | (-) 4181 | -0.009178 |
|
||
| 7 2 1 2 | 1 3 1 1 | 1 29 | (-) 4207 | 0.003801 |
|
||
| 7 2 1 2 | 2 3 1 1 | 2 29 | (-) 4208 | 0.004720 |
|
||
| 7 2 1 2 | 1 4 1 1 | 1 30 | (+) 4247 | 0.006157 |
|
||
| 7 2 1 2 | 1 4 1 1 | 1 30 | (-) 4247 | -0.007193 |
|
||
| 7 2 1 2 | 8 4 1 1 | 8 30 | (-) 4254 | -0.005842 |
|
||
| 7 2 1 2 | 7 4 2 1 | 15 30 | (-) 4261 | -0.008701 |
|
||
| 8 2 2 2 | 1 2 1 1 | 17 28 | (+) 4183 | -0.006097 |
|
||
| 8 2 2 2 | 2 2 1 1 | 18 28 | (+) 4184 | 0.005669 |
|
||
| 8 2 2 2 | 3 2 1 1 | 19 28 | (-) 4185 | -0.003588 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | -0.005315 |
|
||
| 5 2 3 2 | 9 1 1 1 | 28 27 | (+) 4154 | 0.005015 |
|
||
| 5 2 3 2 | 10 1 1 1 | 29 27 | (+) 4155 | -0.005282 |
|
||
| 5 2 3 2 | 10 1 1 1 | 29 27 | (-) 4155 | -0.003674 |
|
||
| 5 2 3 2 | 13 1 1 1 | 32 27 | (+) 4158 | 0.004557 |
|
||
| 5 2 3 2 | 13 1 1 1 | 32 27 | (-) 4158 | 0.003942 |
|
||
| 5 2 3 2 | 8 2 1 1 | 27 28 | (+) 4193 | -0.007641 |
|
||
| 5 2 3 2 | 8 2 1 1 | 27 28 | (-) 4193 | 0.008769 |
|
||
| 5 2 3 2 | 10 3 1 1 | 29 29 | (+) 4235 | -0.003839 |
|
||
| 5 2 3 2 | 10 3 1 1 | 29 29 | (-) 4235 | 0.008020 |
|
||
| 5 2 3 2 | 12 3 1 1 | 31 29 | (+) 4237 | 0.003571 |
|
||
| 5 2 3 2 | 10 5 1 1 | 29 31 | (-) 4315 | 0.006049 |
|
||
| 5 2 3 2 | 12 7 1 1 | 31 33 | (-) 4397 | -0.004581 |
|
||
| 5 2 3 2 | 14 7 1 1 | 33 33 | (-) 4399 | 0.003924 |
|
||
| 3 2 5 2 | 1 2 1 1 | 34 28 | (-) 4200 | 0.006995 |
|
||
| 7 3 1 3 | 4 1 1 1 | 4 34 | (+) 4410 | -0.003531 |
|
||
| 8 3 2 3 | 1 1 1 1 | 17 34 | (-) 4423 | 0.005005 |
|
||
| 5 5 3 5 | 4 6 1 1 | 23 46 | (-) 4909 | -0.004331 |
|
||
| 3 5 5 5 | 4 7 1 1 | 37 47 | (-) 4963 | 0.003598 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.003932 |
|
||
| 8 1 1 2 | 1 9 1 1 | 1 23 | (+) 5797 | -0.009752 |
|
||
| 8 1 1 2 | 2 9 1 1 | 2 23 | (+) 5798 | 0.009614 |
|
||
| 8 1 1 2 | 3 9 1 1 | 3 23 | (+) 5799 | 0.003553 |
|
||
| 8 1 1 2 | 1 11 1 1 | 1 25 | (-) 5847 | 0.006635 |
|
||
| 7 1 2 2 | 3 8 1 1 | 9 22 | (-) 5780 | 0.004017 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.010334 |
|
||
| 7 1 2 2 | 8 9 1 1 | 14 23 | (-) 5810 | 0.003659 |
|
||
| 7 1 2 2 | 5 10 1 1 | 11 24 | (+) 5832 | -0.005216 |
|
||
| 7 1 2 2 | 8 12 1 1 | 14 26 | (-) 5885 | 0.007756 |
|
||
| 6 1 3 2 | 2 8 1 1 | 16 22 | (+) 5787 | 0.005489 |
|
||
| 6 1 3 2 | 1 9 1 1 | 15 23 | (+) 5811 | 0.004873 |
|
||
| 6 1 3 2 | 1 10 1 1 | 15 24 | (+) 5836 | -0.004603 |
|
||
| 6 1 3 2 | 3 11 1 1 | 17 25 | (-) 5863 | 0.005068 |
|
||
| 4 1 5 2 | 1 8 1 1 | 23 22 | (+) 5794 | 0.006652 |
|
||
| 4 1 5 2 | 2 8 1 1 | 24 22 | (+) 5795 | -0.003564 |
|
||
| 4 1 5 2 | 2 8 1 1 | 24 22 | (-) 5795 | 0.004879 |
|
||
| 4 1 5 2 | 3 8 1 1 | 25 22 | (+) 5796 | 0.011593 |
|
||
| 4 1 5 2 | 3 11 1 1 | 25 25 | (-) 5871 | -0.004134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.199221
|
||
|
||
|
||
Printed all double excitations greater than 0.003527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2668 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6604 % / 3.0729 %
|
||
|
||
||T1||/||T2|| : 5.0780
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | 0.943541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.054621 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.054128 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.104409 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.055178 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.046029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
|
||
Printed all single excitations greater than 0.196231
|
||
|
||
|
||
Printed all double excitations greater than 0.038643
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2440667360 6.6413937266
|
||
2 0.2739143616 7.4535889335
|
||
3 0.8763335656 23.8462493486
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.019975354105853
|
||
@@ 8 2 -108.990127728543854
|
||
@@ 8 3 -108.387708524558320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4566 %
|
||
|
||
Double Excitation Contribution : 2.5434 %
|
||
|
||
||T1||/||T2|| : 6.1901
|
||
|
||
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 | 15 | | -0.693189 |
|
||
| 7 2 | 1 1 | 7 | | 0.693194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.037597 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.034391 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.034389 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.037599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.197440
|
||
|
||
Printed all double excitations greater than 0.031896
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9142 %
|
||
|
||
Double Excitation Contribution : 3.0858 %
|
||
|
||
||T1||/||T2|| : 5.6041
|
||
|
||
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 | 15 | | 0.692269 |
|
||
| 7 2 | 1 1 | 7 | | 0.692264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.039604 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.039602 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.046174 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.046173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.196890
|
||
|
||
Printed all double excitations greater than 0.035133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8462 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1227 %
|
||
|
||
Double Excitation Contribution : 8.8773 %
|
||
|
||
||T1||/||T2|| : 3.2039
|
||
|
||
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 | 16 | | 0.670018 |
|
||
| 7 2 | 2 1 | 8 | | 0.670085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.095447 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.111537 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.111542 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.095439 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.062686 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.062691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.190916
|
||
|
||
Printed all double excitations greater than 0.059590
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2014358349 5.4813478979
|
||
2 0.2406592998 6.5486726704
|
||
3 0.8720010410 23.7283553570
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.062606255194410
|
||
@@ 8 2 -109.023382790325968
|
||
@@ 8 3 -108.392041049164348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2727 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1821 % / 0.5452 %
|
||
|
||
||T1||/||T2|| : 11.6833
|
||
|
||
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 | 15 | | 0.697706 |
|
||
| 7 2 | 1 1 | 7 | | 0.697712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.019003 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.019003 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.199271
|
||
|
||
|
||
Printed all double excitations greater than 0.017056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0456 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2179 % / 0.7365 %
|
||
|
||
||T1||/||T2|| : 10.1871
|
||
|
||
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 | 15 | | 0.698704 |
|
||
| 7 2 | 1 1 | 7 | | -0.698699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.021962 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.021959 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.022897 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.022897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.199043
|
||
|
||
|
||
Printed all double excitations greater than 0.019539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6380 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4820 % / 1.8799 %
|
||
|
||
||T1||/||T2|| : 6.4294
|
||
|
||
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 | 16 | | 0.691335 |
|
||
| 7 2 | 2 1 | 8 | | 0.691299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.042297 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.050385 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.050392 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.042291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.197624
|
||
|
||
|
||
Printed all double excitations greater than 0.030737
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.2640420901215919
|
||
Iter. 1: Coupled cluster CCSD energy : -108.9897134836489982
|
||
Iter. 2: Coupled cluster CCSD energy : -109.1002472277020132
|
||
Iter. 3: Coupled cluster CCSD energy : -109.1062321371771446
|
||
Iter. 4: Coupled cluster CCSD energy : -109.1141753082514612
|
||
Iter. 5: Coupled cluster CCSD energy : -109.1169993490882462
|
||
Iter. 6: Coupled cluster CCSD energy : -109.1178191421206947
|
||
Iter. 7: Coupled cluster CCSD energy : -109.1180707491436550
|
||
Iter. 8: Coupled cluster CCSD energy : -109.1181534824440149
|
||
Iter. 9: Coupled cluster CCSD energy : -109.1181535540690675
|
||
Iter. 10: Coupled cluster CCSD energy : -109.1181527385445094
|
||
Iter. 11: Coupled cluster CCSD energy : -109.1181523721095203
|
||
Iter. 12: Coupled cluster CCSD energy : -109.1181520758911319
|
||
Iter. 13: Coupled cluster CCSD energy : -109.1181520855192559
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.118152085519
|
||
Final 2-norm of the CC vector function: 9.10842749D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.6323949182
|
||
|
||
Total RSTAR energy: -109.2640420901
|
||
|
||
Total CCSD energy: -109.1181520855
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6915
|
||
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 0.2833897319 7.7114268763
|
||
2 0.3453628611 9.3978015063
|
||
3 0.4193804539 11.4119226622
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.834762353604134
|
||
@@ 1 2 -108.772789224378698
|
||
@@ 1 3 -108.698771631584066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9543 %
|
||
|
||
Double Excitation Contribution : 99.0457 %
|
||
|
||
||T1||/||T2|| : 0.0982
|
||
|
||
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 | 27 | | -0.060238 |
|
||
| 2 2 | 2 1 | 28 | | 0.022527 |
|
||
| 3 3 | 1 1 | 34 | | -0.060237 |
|
||
| 3 3 | 2 1 | 35 | | 0.022527 |
|
||
| 5 5 | 1 1 | 41 | | 0.028130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.394736 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.394737 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.751564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9410
|
||
|
||
Printed all single excitations greater than 0.019537
|
||
|
||
Printed all double excitations greater than 0.199043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0254 %
|
||
|
||
Double Excitation Contribution : 99.9746 %
|
||
|
||
||T1||/||T2|| : 0.0159
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 5 1 | 31 | | 0.011277 |
|
||
| 3 3 | 5 1 | 38 | | 0.011277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.283142 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.566287 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.283146 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.283144 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.566287 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.283143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.003190
|
||
|
||
Printed all double excitations greater than 0.199975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.5220 %
|
||
|
||
Double Excitation Contribution : 93.4780 %
|
||
|
||
||T1||/||T2|| : 0.2641
|
||
|
||
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 | 27 | | 0.168673 |
|
||
| 2 2 | 2 1 | 28 | | -0.059610 |
|
||
| 3 3 | 1 1 | 34 | | -0.168672 |
|
||
| 3 3 | 2 1 | 35 | | 0.059610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.604365 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.604363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8914
|
||
|
||
Printed all single excitations greater than 0.051076
|
||
|
||
Printed all double excitations greater than 0.193368
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
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 0.4736285322 12.8880879638
|
||
2 0.5121763513 13.9370274796
|
||
3 0.5811803754 15.8147224893
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.644523553272933
|
||
@@ 1 2 -108.605975734179310
|
||
@@ 1 3 -108.536971710157815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.4203 %
|
||
|
||
Double Excitation Contribution (+/-): 72.3368 % / 19.2429 %
|
||
|
||
||T1||/||T2|| : 0.3032
|
||
|
||
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 | 27 | | 0.113642 |
|
||
| 3 3 | 1 1 | 34 | | 0.113642 |
|
||
| 5 5 | 1 1 | 41 | | 0.223966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.223000 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.280726 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.223000 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.280726 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.777410 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
|
||
Printed all single excitations greater than 0.058035
|
||
|
||
|
||
Printed all double excitations greater than 0.191395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.8532 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0755 % / 74.0713 %
|
||
|
||
||T1||/||T2|| : 0.5751
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | -0.483263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.579891 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.579891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
|
||
Printed all single excitations greater than 0.099706
|
||
|
||
|
||
Printed all double excitations greater than 0.173374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6003 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7649 % / 5.6349 %
|
||
|
||
||T1||/||T2|| : 3.8244
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.431119 |
|
||
| 5 5 | 1 1 | 41 | | 0.825913 |
|
||
| 5 5 | 2 1 | 42 | | -0.215817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.055788 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.080249 |
|
||
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.055788 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.080249 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.067987 |
|
||
| 5 6 2 1 | 1 1 1 1 | 17 1 | (-) 5033 | -0.054387 |
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.097840 |
|
||
| 5 7 3 1 | 1 1 1 1 | 20 1 | (-) 5907 | -0.054387 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.097840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.193494
|
||
|
||
|
||
Printed all double excitations greater than 0.050595
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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 0.3721715901 10.1273041296
|
||
2 0.4296248507 11.6906868776
|
||
3 0.4747562902 12.9187758183
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.745980495442083
|
||
@@ 2 2 -108.688527234852813
|
||
@@ 2 3 -108.643395795336218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.4359 %
|
||
|
||
Double Excitation Contribution : 73.5641 %
|
||
|
||
||T1||/||T2|| : 0.5995
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.499101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.645011 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.186242 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.482330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.102832
|
||
|
||
Printed all double excitations greater than 0.171539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0450 %
|
||
|
||
Double Excitation Contribution : 99.9550 %
|
||
|
||
||T1||/||T2|| : 0.0212
|
||
|
||
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 | 17 | | 0.011463 |
|
||
| 1 2 | 8 1 | 22 | | 0.006437 |
|
||
| 2 1 | 5 2 | 12 | | 0.009785 |
|
||
| 4 3 | 1 1 | 28 | | 0.011469 |
|
||
| 4 3 | 2 1 | 29 | | 0.006437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.483711 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.483733 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.483727 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.483722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.004240
|
||
|
||
Printed all double excitations greater than 0.199955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.4871 %
|
||
|
||
Double Excitation Contribution : 80.5129 %
|
||
|
||
||T1||/||T2|| : 0.4920
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.431678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.182709 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.721607 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.401023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
Printed all single excitations greater than 0.088288
|
||
|
||
Printed all double excitations greater than 0.179458
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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
|
||
1 3.70838824D-01 3.13420637D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
2 3.70838824D-01-3.13420637D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.37083882
|
||
2 0.37083882
|
||
3 0.45681543
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
1 0.00313421
|
||
2 -0.00313421
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3514751240 9.5641246393
|
||
2 0.3683774849 10.0240612772
|
||
3 0.4227232171 11.5028838744
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.766676961523217
|
||
@@ 2 2 -108.749774600573772
|
||
@@ 2 3 -108.695428868439237
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7129 %
|
||
|
||
Double Excitation Contribution (+/-): 7.4201 % / 89.8670 %
|
||
|
||
||T1||/||T2|| : 0.1670
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.125986 |
|
||
| 2 1 | 2 2 | 9 | | -0.046654 |
|
||
| 6 5 | 1 1 | 31 | | -0.083212 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.611713 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.262255 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.673347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
|
||
Printed all single excitations greater than 0.032942
|
||
|
||
|
||
Printed all double excitations greater than 0.197268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0241 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.9286 %
|
||
|
||
Double Excitation Contribution (+/-): 3.0174 % / 11.0540 %
|
||
|
||
||T1||/||T2|| : 2.4712
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.914640 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.186619 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.167024 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.229565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.185395
|
||
|
||
|
||
Printed all double excitations greater than 0.075024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 52.9776 %
|
||
|
||
Double Excitation Contribution (+/-): 23.3548 % / 23.6675 %
|
||
|
||
||T1||/||T2|| : 1.0614
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.716878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.473008 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.362065 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.263776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.145571
|
||
|
||
|
||
Printed all double excitations greater than 0.137146
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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 0.3721715796 10.1273038436
|
||
2 0.4296248419 11.6906866382
|
||
3 0.4747563201 12.9187766328
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.745980505953057
|
||
@@ 3 2 -108.688527243650967
|
||
@@ 3 3 -108.643395765401891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.4359 %
|
||
|
||
Double Excitation Contribution : 73.5641 %
|
||
|
||
||T1||/||T2|| : 0.5995
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.499101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.186242 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.645011 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.482330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.102832
|
||
|
||
Printed all double excitations greater than 0.171539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0450 %
|
||
|
||
Double Excitation Contribution : 99.9550 %
|
||
|
||
||T1||/||T2|| : 0.0212
|
||
|
||
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 | 20 | | -0.011463 |
|
||
| 1 3 | 8 1 | 25 | | -0.006437 |
|
||
| 3 1 | 5 2 | 12 | | 0.009785 |
|
||
| 4 2 | 1 1 | 15 | | 0.011469 |
|
||
| 4 2 | 2 1 | 16 | | 0.006437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.483730 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.483713 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.483724 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.483726 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.004240
|
||
|
||
Printed all double excitations greater than 0.199955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.4870 %
|
||
|
||
Double Excitation Contribution : 80.5130 %
|
||
|
||
||T1||/||T2|| : 0.4920
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.431677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.182710 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.401023 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.721607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
Printed all single excitations greater than 0.088288
|
||
|
||
Printed all double excitations greater than 0.179458
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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
|
||
1 3.70831232D-01 3.12983607D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
2 3.70831232D-01-3.12983607D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.37083123
|
||
2 0.37083123
|
||
3 0.45682310
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
1 0.00312984
|
||
2 -0.00312984
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3514751226 9.5641246011
|
||
2 0.3683774869 10.0240613310
|
||
3 0.4227232302 11.5028842306
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.766676962925914
|
||
@@ 3 2 -108.749774598595394
|
||
@@ 3 3 -108.695428855352176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7129 %
|
||
|
||
Double Excitation Contribution (+/-): 7.4201 % / 89.8670 %
|
||
|
||
||T1||/||T2|| : 0.1670
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | -0.125986 |
|
||
| 3 1 | 2 2 | 9 | | 0.046654 |
|
||
| 7 5 | 1 1 | 31 | | 0.083213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.611691 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.262255 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.673369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
|
||
Printed all single excitations greater than 0.032942
|
||
|
||
|
||
Printed all double excitations greater than 0.197268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0241 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.9286 %
|
||
|
||
Double Excitation Contribution (+/-): 3.0174 % / 11.0540 %
|
||
|
||
||T1||/||T2|| : 2.4712
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.914640 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.229573 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.186611 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.167024 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.185395
|
||
|
||
|
||
Printed all double excitations greater than 0.075024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 52.9777 %
|
||
|
||
Double Excitation Contribution (+/-): 23.3548 % / 23.6675 %
|
||
|
||
||T1||/||T2|| : 1.0614
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.716878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.362137 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.473008 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.263705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.145572
|
||
|
||
|
||
Printed all double excitations greater than 0.137146
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3453626435 9.3977955838
|
||
2 0.4193789169 11.4118808369
|
||
3 0.4235048010 11.5241518542
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.772789442028412
|
||
@@ 4 2 -108.698773168636592
|
||
@@ 4 3 -108.694647284541290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0193 %
|
||
|
||
Double Excitation Contribution : 99.9807 %
|
||
|
||
||T1||/||T2|| : 0.0139
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | -0.009814 |
|
||
| 3 2 | 5 1 | 11 | | 0.009814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.492681 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.492681 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.492681 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.492681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.002776
|
||
|
||
Printed all double excitations greater than 0.199981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.6333 %
|
||
|
||
Double Excitation Contribution : 96.3667 %
|
||
|
||
||T1||/||T2|| : 0.1942
|
||
|
||
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 | 14 | | -0.125894 |
|
||
| 2 3 | 2 1 | 15 | | 0.044494 |
|
||
| 3 2 | 1 1 | 7 | | -0.125894 |
|
||
| 3 2 | 2 1 | 8 | | 0.044494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.532697 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.369547 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.532697 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.369547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9361
|
||
|
||
Printed all single excitations greater than 0.038122
|
||
|
||
Printed all double excitations greater than 0.196333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0309 %
|
||
|
||
Double Excitation Contribution : 99.9691 %
|
||
|
||
||T1||/||T2|| : 0.0176
|
||
|
||
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 | 14 | | -0.009800 |
|
||
| 2 3 | 2 1 | 15 | | 0.004032 |
|
||
| 2 3 | 5 1 | 18 | | 0.005662 |
|
||
| 3 2 | 1 1 | 7 | | -0.009800 |
|
||
| 3 2 | 2 1 | 8 | | 0.004032 |
|
||
| 3 2 | 5 1 | 11 | | 0.005662 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.395328 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.572067 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.395328 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.572067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.003515
|
||
|
||
Printed all double excitations greater than 0.199969
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
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 0.2819842550 7.6731819046
|
||
2 0.3420809689 9.3084966765
|
||
3 0.4414651863 12.0128787987
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.836167830494716
|
||
@@ 4 2 -108.776071116588568
|
||
@@ 4 3 -108.676686899258726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2069 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0679 % / 99.7252 %
|
||
|
||
||T1||/||T2|| : 0.0455
|
||
|
||
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 | 14 | | 0.029163 |
|
||
| 2 3 | 5 1 | 18 | | 0.009589 |
|
||
| 3 2 | 1 1 | 7 | | 0.029163 |
|
||
| 3 2 | 5 1 | 11 | | 0.009589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.490881 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.486538 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.490881 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.486538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.009098
|
||
|
||
|
||
Printed all double excitations greater than 0.199793
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3085 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7447 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1559 % / 99.0995 %
|
||
|
||
||T1||/||T2|| : 0.0866
|
||
|
||
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 | 14 | | -0.058368 |
|
||
| 3 2 | 1 1 | 7 | | 0.058368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.495925 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.479776 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.495925 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.479776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.017259
|
||
|
||
|
||
Printed all double excitations greater than 0.199254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.3925 %
|
||
|
||
Double Excitation Contribution (+/-): 8.3668 % / 83.2407 %
|
||
|
||
||T1||/||T2|| : 0.3027
|
||
|
||
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 | 14 | | 0.190590 |
|
||
| 2 3 | 2 1 | 15 | | -0.070452 |
|
||
| 3 2 | 1 1 | 7 | | -0.190589 |
|
||
| 3 2 | 2 1 | 8 | | 0.070452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.280431 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.401235 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.415378 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.401235 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.415378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9101
|
||
|
||
|
||
Printed all single excitations greater than 0.057940
|
||
|
||
|
||
Printed all double excitations greater than 0.191424
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
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 0.1930675877 5.2536363064
|
||
2 0.3086654033 8.3992128828
|
||
3 0.5789253823 15.7533610064
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.925084497855821
|
||
@@ 5 2 -108.809486682171183
|
||
@@ 5 3 -108.539226703228422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1229 %
|
||
|
||
Double Excitation Contribution : 4.8771 %
|
||
|
||
||T1||/||T2|| : 4.4163
|
||
|
||
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 | 29 | | 0.684707 |
|
||
| 7 3 | 1 1 | 37 | | -0.684707 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.047472 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | 0.079765 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.079765 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.047472 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.060751 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.060751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.195062
|
||
|
||
Printed all double excitations greater than 0.044168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3958 %
|
||
|
||
Double Excitation Contribution : 4.6042 %
|
||
|
||
||T1||/||T2|| : 4.5518
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.662283 |
|
||
| 6 2 | 1 1 | 29 | | -0.485529 |
|
||
| 7 3 | 1 1 | 37 | | -0.485529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.058252 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.045063 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.047790 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.047790 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.045063 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.047870 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.047870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
Printed all single excitations greater than 0.195342
|
||
|
||
Printed all double excitations greater than 0.042915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8035 %
|
||
|
||
Double Excitation Contribution : 7.1965 %
|
||
|
||
||T1||/||T2|| : 3.5911
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.239071 |
|
||
| 5 1 | 1 2 | 15 | | 0.687648 |
|
||
| 5 1 | 2 2 | 16 | | 0.302122 |
|
||
| 6 2 | 1 1 | 29 | | 0.352408 |
|
||
| 7 3 | 1 1 | 37 | | 0.352408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.083821 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.081144 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.081144 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.077125 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.077125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
Printed all single excitations greater than 0.192669
|
||
|
||
Printed all double excitations greater than 0.053652
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
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 0.0446664379 1.2154356043
|
||
2 0.1147921543 3.1236534156
|
||
3 0.3188530818 8.6764337141
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.073485647571431
|
||
@@ 5 2 -109.003359931194737
|
||
@@ 5 3 -108.799299003767416
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.2154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4256 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1630 % / 0.4114 %
|
||
|
||
||T1||/||T2|| : 13.1561
|
||
|
||
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 | 29 | | 0.693113 |
|
||
| 7 3 | 1 1 | 37 | | 0.693113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005598 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005598 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.007378 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006226 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006317 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003909 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.007378 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006226 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006317 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003909 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.005295 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003668 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004123 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003057 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005066 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.003120 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004599 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004527 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003484 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.007196 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003484 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003668 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003120 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004599 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004527 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003053 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003698 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003153 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.009487 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.005295 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.008042 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003480 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.008882 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003867 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.007196 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004123 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.005066 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003057 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004422 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004422 |
|
||
| 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | 0.003038 |
|
||
| 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | 0.003038 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007897 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003636 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004522 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004522 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005099 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011692 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.005408 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003032 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004126 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011692 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004126 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003643 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003786 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003139 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003531 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003348 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.005934 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005039 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003689 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003163 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006920 |
|
||
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.003424 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004295 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012138 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012967 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003471 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012138 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003163 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007982 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004295 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004458 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003418 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007897 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011692 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003531 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003348 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004522 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005099 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004126 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003636 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011692 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005408 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003032 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004126 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003786 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003139 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003643 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004522 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003163 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012138 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.005934 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006920 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005039 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003689 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003163 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007982 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004295 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.012967 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012138 |
|
||
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.003424 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004295 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003471 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004458 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003418 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.009487 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.008042 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003480 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.008882 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003867 |
|
||
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003053 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003698 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.199425
|
||
|
||
|
||
Printed all double excitations greater than 0.003032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3124 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0876 % / 0.6000 %
|
||
|
||
||T1||/||T2|| : 12.0180
|
||
|
||
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 | 29 | | -0.697626 |
|
||
| 7 3 | 1 1 | 37 | | 0.697626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.020957 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.020957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.199311
|
||
|
||
|
||
Printed all double excitations greater than 0.016584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9023 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1780 % / 0.9196 %
|
||
|
||
||T1||/||T2|| : 9.4921
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.952703 |
|
||
| 5 1 | 2 2 | 16 | | -0.235947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.032827 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.032827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198899
|
||
|
||
|
||
Printed all double excitations greater than 0.020954
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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 0.1928207757 5.2469202115
|
||
2 0.3703112851 10.0766826563
|
||
3 0.5951370381 16.1945026008
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.925331309808087
|
||
@@ 6 2 -108.747840800413442
|
||
@@ 6 3 -108.523015047439429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5427 %
|
||
|
||
Double Excitation Contribution : 5.4573 %
|
||
|
||
||T1||/||T2|| : 4.1622
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.964138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.065868 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.119198 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.068442 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.048807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.194466
|
||
|
||
Printed all double excitations greater than 0.046722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9185 %
|
||
|
||
Double Excitation Contribution : 4.0815 %
|
||
|
||
||T1||/||T2|| : 4.8478
|
||
|
||
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 | 17 | | 0.951809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.042855 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.057564 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | 0.046593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9556
|
||
|
||
Printed all single excitations greater than 0.195876
|
||
|
||
Printed all double excitations greater than 0.040405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 53.6661 %
|
||
|
||
Double Excitation Contribution : 46.3339 %
|
||
|
||
||T1||/||T2|| : 1.0762
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | -0.702154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.497842 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.181906 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.330437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9398
|
||
|
||
Printed all single excitations greater than 0.146514
|
||
|
||
Printed all double excitations greater than 0.136138
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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 0.1486103183 4.0438924686
|
||
2 0.3217635288 8.7556310074
|
||
3 0.6049722653 16.4621327486
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.969541767228648
|
||
@@ 6 2 -108.796388556702794
|
||
@@ 6 3 -108.513179820178195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8069 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1660 % / 1.0271 %
|
||
|
||
||T1||/||T2|| : 9.1002
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.981857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.028399 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.040790 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.028246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198803
|
||
|
||
|
||
Printed all double excitations greater than 0.021846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0724 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1160 % / 0.8115 %
|
||
|
||
||T1||/||T2|| : 10.3349
|
||
|
||
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 | 17 | | 0.959717 |
|
||
| 5 2 | 2 1 | 18 | | -0.209704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.020316 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.022879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199070
|
||
|
||
|
||
Printed all double excitations greater than 0.019262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.4751 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6009 % / 15.9240 %
|
||
|
||
||T1||/||T2|| : 2.2475
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | 0.891351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.137924 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.127898 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.298572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
|
||
Printed all single excitations greater than 0.182729
|
||
|
||
|
||
Printed all double excitations greater than 0.081302
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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 0.1928207757 5.2469202115
|
||
2 0.3703112851 10.0766826563
|
||
3 0.5951370381 16.1945026008
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.925331309808087
|
||
@@ 7 2 -108.747840800413442
|
||
@@ 7 3 -108.523015047439443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5427 %
|
||
|
||
Double Excitation Contribution : 5.4573 %
|
||
|
||
||T1||/||T2|| : 4.1622
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.964138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.065868 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.068442 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.119198 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.048807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.194466
|
||
|
||
Printed all double excitations greater than 0.046722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9185 %
|
||
|
||
Double Excitation Contribution : 4.0815 %
|
||
|
||
||T1||/||T2|| : 4.8478
|
||
|
||
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 | 20 | | 0.951809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.042855 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.057564 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | 0.046593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9556
|
||
|
||
Printed all single excitations greater than 0.195876
|
||
|
||
Printed all double excitations greater than 0.040405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 53.6661 %
|
||
|
||
Double Excitation Contribution : 46.3339 %
|
||
|
||
||T1||/||T2|| : 1.0762
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | -0.702154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.181906 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.497842 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.330437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9398
|
||
|
||
Printed all single excitations greater than 0.146514
|
||
|
||
Printed all double excitations greater than 0.136138
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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 0.1486103183 4.0438924686
|
||
2 0.3217635288 8.7556310074
|
||
3 0.6049722653 16.4621327486
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.969541767228648
|
||
@@ 7 2 -108.796388556702809
|
||
@@ 7 3 -108.513179820178209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8069 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1660 % / 1.0271 %
|
||
|
||
||T1||/||T2|| : 9.1002
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.981857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.040790 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.028246 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.028399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198803
|
||
|
||
|
||
Printed all double excitations greater than 0.021846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0724 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1160 % / 0.8115 %
|
||
|
||
||T1||/||T2|| : 10.3349
|
||
|
||
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 | 20 | | 0.959717 |
|
||
| 5 3 | 2 1 | 21 | | -0.209704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.020316 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.022879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199070
|
||
|
||
|
||
Printed all double excitations greater than 0.019262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.4751 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6009 % / 15.9240 %
|
||
|
||
||T1||/||T2|| : 2.2475
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | 0.891351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.127898 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.137924 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.298572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
|
||
Printed all single excitations greater than 0.182729
|
||
|
||
|
||
Printed all double excitations greater than 0.081302
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
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 0.1700630791 4.6276517847
|
||
2 0.1930676227 5.2536372595
|
||
3 0.8144766420 22.1630368347
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.948089006440924
|
||
@@ 8 2 -108.925084462831705
|
||
@@ 8 3 -108.303675443549452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6277 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6819 %
|
||
|
||
Double Excitation Contribution : 3.3181 %
|
||
|
||
||T1||/||T2|| : 5.3979
|
||
|
||
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 | 15 | | -0.689779 |
|
||
| 7 2 | 1 1 | 7 | | 0.689779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.040301 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.040301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.196654
|
||
|
||
Printed all double excitations greater than 0.036431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1230 %
|
||
|
||
Double Excitation Contribution : 4.8770 %
|
||
|
||
||T1||/||T2|| : 4.4164
|
||
|
||
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 | 15 | | 0.684708 |
|
||
| 7 2 | 1 1 | 7 | | 0.684708 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.046229 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.046229 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.060750 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.060750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.195062
|
||
|
||
Printed all double excitations greater than 0.044168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.8593 %
|
||
|
||
Double Excitation Contribution : 21.1407 %
|
||
|
||
||T1||/||T2|| : 1.9314
|
||
|
||
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 | 16 | | 0.621752 |
|
||
| 7 2 | 2 1 | 8 | | 0.621782 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.127739 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.133290 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.133294 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.127734 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.119173 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.158373 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.158368 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.119169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
Printed all single excitations greater than 0.177606
|
||
|
||
Printed all double excitations greater than 0.091958
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
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 0.1147919764 3.1236485734
|
||
2 0.1541914215 4.1957620123
|
||
3 0.7284385132 19.8218202573
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.003360109143301
|
||
@@ 8 2 -108.963960664020419
|
||
@@ 8 3 -108.389713572271816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3124 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0876 % / 0.6000 %
|
||
|
||
||T1||/||T2|| : 12.0179
|
||
|
||
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 | 15 | | 0.697626 |
|
||
| 7 2 | 1 1 | 7 | | 0.697626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.016664 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.016664 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.199311
|
||
|
||
|
||
Printed all double excitations greater than 0.016585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8857 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1031 % / 1.0113 %
|
||
|
||
||T1||/||T2|| : 9.4201
|
||
|
||
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 | 15 | | 0.697519 |
|
||
| 7 2 | 1 1 | 7 | | -0.697518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.022142 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.022142 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.030116 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.030116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.198883
|
||
|
||
|
||
Printed all double excitations greater than 0.021112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.4599 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7112 % / 95.8289 %
|
||
|
||
||T1||/||T2|| : 0.1893
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.058315 |
|
||
| 6 3 | 2 1 | 16 | | -0.051174 |
|
||
| 7 2 | 2 1 | 8 | | -0.051177 |
|
||
| 8 1 | 1 2 | 4 | | -0.156541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.670390 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.670387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
|
||
Printed all single excitations greater than 0.037202
|
||
|
||
|
||
Printed all double excitations greater than 0.196510
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.1181520855192559
|
||
Iter. 1: Coupled cluster CC3 energy : -109.1874550751104636
|
||
Iter. 2: Coupled cluster CC3 energy : -109.1661660786694767
|
||
Iter. 3: Coupled cluster CC3 energy : -109.1683651842264879
|
||
Iter. 4: Coupled cluster CC3 energy : -109.1695412705125108
|
||
Iter. 5: Coupled cluster CC3 energy : -109.1700866864267425
|
||
Iter. 6: Coupled cluster CC3 energy : -109.1704512460687795
|
||
Iter. 7: Coupled cluster CC3 energy : -109.1706246916853615
|
||
Iter. 8: Coupled cluster CC3 energy : -109.1706442202459613
|
||
Iter. 9: Coupled cluster CC3 energy : -109.1706482532923559
|
||
Iter. 10: Coupled cluster CC3 energy : -109.1706466592399352
|
||
Iter. 11: Coupled cluster CC3 energy : -109.1706481421034596
|
||
Iter. 12: Coupled cluster CC3 energy : -109.1706483580618539
|
||
Iter. 13: Coupled cluster CC3 energy : -109.1706487275494624
|
||
Iter. 14: Coupled cluster CC3 energy : -109.1706488993451387
|
||
Iter. 15: Coupled cluster CC3 energy : -109.1706489646296347
|
||
Iter. 16: Coupled cluster CC3 energy : -109.1706489848462809
|
||
Iter. 17: Coupled cluster CC3 energy : -109.1706489860768556
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.170648986077
|
||
Final 2-norm of the CC vector function: 1.07879485D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.6323949182
|
||
|
||
Total RSTAR energy: -109.1181520855
|
||
|
||
Total CC3 energy: -109.1706489861
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6915
|
||
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= 0.419380
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2136145802 5.8127484136
|
||
2 0.2858331046 7.7779144298
|
||
3 0.3439706793 9.3599183109
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.957034405915920
|
||
@@ 1 2 -108.884815881456092
|
||
@@ 1 3 -108.826678306795017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8127 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6810 %
|
||
|
||
Double Excitation Contribution : 99.3190 %
|
||
|
||
||T1||/||T2|| : 0.0828
|
||
|
||
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 | 27 | | -0.051533 |
|
||
| 2 2 | 2 1 | 28 | | 0.019774 |
|
||
| 3 3 | 1 1 | 34 | | -0.051533 |
|
||
| 3 3 | 2 1 | 35 | | 0.019774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.393978 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.200116 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.393978 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.745255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9550
|
||
|
||
Printed all single excitations greater than 0.016505
|
||
|
||
Printed all double excitations greater than 0.199318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0243 %
|
||
|
||
Double Excitation Contribution : 99.9757 %
|
||
|
||
||T1||/||T2|| : 0.0156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 5 1 | 31 | | 0.011024 |
|
||
| 3 3 | 5 1 | 38 | | 0.011024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.282925 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.565861 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.282925 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.282930 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.565868 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.282930 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.003118
|
||
|
||
Printed all double excitations greater than 0.199976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6450 %
|
||
|
||
Double Excitation Contribution : 99.3550 %
|
||
|
||
||T1||/||T2|| : 0.0806
|
||
|
||
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 | 27 | | 0.050295 |
|
||
| 2 2 | 2 1 | 28 | | -0.021399 |
|
||
| 3 3 | 1 1 | 34 | | -0.050295 |
|
||
| 3 3 | 2 1 | 35 | | 0.021399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.361399 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.361397 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.532753 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.532756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9137
|
||
|
||
Printed all single excitations greater than 0.016062
|
||
|
||
Printed all double excitations greater than 0.199354
|
||
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= 0.343971
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.216161 5.882052
|
||
2 0.288124 7.840256
|
||
3 0.347108 9.445298
|
||
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= 0.347108
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.216042 5.878807
|
||
2 0.288031 7.837732
|
||
3 0.346984 9.441923
|
||
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= 0.346984
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.216046 5.878916
|
||
2 0.288035 7.837832
|
||
3 0.346989 9.442056
|
||
|
||
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 -108.823659792758349
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8789 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6934 %
|
||
|
||
Double Excitation Contribution : 99.3066 %
|
||
|
||
||T1||/||T2|| : 0.0836
|
||
|
||
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 | 27 | | -0.052023 |
|
||
| 2 2 | 2 1 | 28 | | 0.019912 |
|
||
| 3 3 | 1 1 | 34 | | -0.052023 |
|
||
| 3 3 | 2 1 | 35 | | 0.019912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.394129 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.200064 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.394129 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.745104 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9550
|
||
|
||
Printed all single excitations greater than 0.016655
|
||
|
||
Printed all double excitations greater than 0.199305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0244 %
|
||
|
||
Double Excitation Contribution : 99.9756 %
|
||
|
||
||T1||/||T2|| : 0.0156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 5 1 | 31 | | 0.011036 |
|
||
| 3 3 | 5 1 | 38 | | 0.011036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.282924 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.565843 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.282924 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.282923 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.565841 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.282923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.003121
|
||
|
||
Printed all double excitations greater than 0.199976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6817 %
|
||
|
||
Double Excitation Contribution : 99.3183 %
|
||
|
||
||T1||/||T2|| : 0.0829
|
||
|
||
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 | 27 | | 0.051929 |
|
||
| 2 2 | 2 1 | 28 | | -0.021789 |
|
||
| 3 3 | 1 1 | 34 | | -0.051929 |
|
||
| 3 3 | 2 1 | 35 | | 0.021789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.362772 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.362771 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.533176 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.533177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9155
|
||
|
||
Printed all single excitations greater than 0.016513
|
||
|
||
Printed all double excitations greater than 0.199317
|
||
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= 0.288035
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217952 5.930762
|
||
2 0.289745 7.884373
|
||
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= 0.289745
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217898 5.929319
|
||
2 0.289697 7.883051
|
||
|
||
Converged root to diff. 0.000049 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.880952198817113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7026 %
|
||
|
||
Double Excitation Contribution : 99.2974 %
|
||
|
||
||T1||/||T2|| : 0.0841
|
||
|
||
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 | 27 | | -0.052377 |
|
||
| 2 2 | 2 1 | 28 | | 0.020018 |
|
||
| 3 3 | 1 1 | 34 | | -0.052377 |
|
||
| 3 3 | 2 1 | 35 | | 0.020018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.394261 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.200024 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.394261 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.744971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
Printed all single excitations greater than 0.016764
|
||
|
||
Printed all double excitations greater than 0.199296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0244 %
|
||
|
||
Double Excitation Contribution : 99.9756 %
|
||
|
||
||T1||/||T2|| : 0.0156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 5 1 | 31 | | 0.011042 |
|
||
| 3 3 | 5 1 | 38 | | 0.011042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.282917 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.565832 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.282917 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.282917 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.565831 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.282917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.003123
|
||
|
||
Printed all double excitations greater than 0.199976
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.217898
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.220102 5.989271
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.220102
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.220036 5.987497
|
||
|
||
Converged root to diff. 0.000065 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.950612506079892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9875 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7131 %
|
||
|
||
Double Excitation Contribution : 99.2869 %
|
||
|
||
||T1||/||T2|| : 0.0847
|
||
|
||
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 | 27 | | -0.052783 |
|
||
| 2 2 | 2 1 | 28 | | 0.020142 |
|
||
| 3 3 | 1 1 | 34 | | -0.052783 |
|
||
| 3 3 | 2 1 | 35 | | 0.020142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.394399 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.199976 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.394399 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.744833 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
Printed all single excitations greater than 0.016889
|
||
|
||
Printed all double excitations greater than 0.199286
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
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= 0.581180
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3803022684 10.3485511420
|
||
2 0.4195431112 11.4163487923
|
||
3 0.5629205796 15.3178481702
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.790346717651786
|
||
@@ 1 2 -108.751105874847866
|
||
@@ 1 3 -108.607728406511441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0995 %
|
||
|
||
Double Excitation Contribution (+/-): 73.6739 % / 23.2266 %
|
||
|
||
||T1||/||T2|| : 0.1788
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.163346 |
|
||
| 5 5 | 2 1 | 42 | | -0.036301 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.242372 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.303889 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.242372 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.303889 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.771662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
|
||
Printed all single excitations greater than 0.035211
|
||
|
||
|
||
Printed all double excitations greater than 0.196876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4163 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.9555 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8276 % / 90.2170 %
|
||
|
||
||T1||/||T2|| : 0.2940
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | -0.267482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.642295 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.642295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9469
|
||
|
||
|
||
Printed all single excitations greater than 0.056411
|
||
|
||
|
||
Printed all double excitations greater than 0.191880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.2431 %
|
||
|
||
Double Excitation Contribution (+/-): 3.1994 % / 11.5575 %
|
||
|
||
||T1||/||T2|| : 2.4034
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.463235 |
|
||
| 5 5 | 1 1 | 41 | | 0.746661 |
|
||
| 5 5 | 2 1 | 42 | | -0.210960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.083664 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.195521 |
|
||
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.083664 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.195521 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.141714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
|
||
Printed all single excitations greater than 0.184654
|
||
|
||
|
||
Printed all double excitations greater than 0.076829
|
||
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= 0.562921
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381270 10.374879
|
||
2 0.420338 11.437989
|
||
3 0.563257 15.327001
|
||
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= 0.563257
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381253 10.374415
|
||
2 0.420324 11.437604
|
||
3 0.563257 15.327011
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.607391680068773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.1259 %
|
||
|
||
Double Excitation Contribution (+/-): 73.6554 % / 23.2187 %
|
||
|
||
||T1||/||T2|| : 0.1796
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.163806 |
|
||
| 5 5 | 2 1 | 42 | | -0.036386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.242310 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.303832 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.242310 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.303832 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.771594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
|
||
Printed all single excitations greater than 0.035360
|
||
|
||
|
||
Printed all double excitations greater than 0.196849
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.9886 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8202 % / 90.1912 %
|
||
|
||
||T1||/||T2|| : 0.2947
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | -0.268094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.642163 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.642163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9469
|
||
|
||
|
||
Printed all single excitations greater than 0.056528
|
||
|
||
|
||
Printed all double excitations greater than 0.191845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.5205 %
|
||
|
||
Double Excitation Contribution (+/-): 3.1025 % / 11.3770 %
|
||
|
||
||T1||/||T2|| : 2.4303
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.462957 |
|
||
| 5 5 | 1 1 | 41 | | 0.748747 |
|
||
| 5 5 | 2 1 | 42 | | -0.211279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.083161 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.193416 |
|
||
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.083161 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.193416 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.140098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
|
||
Printed all single excitations greater than 0.184955
|
||
|
||
|
||
Printed all double excitations greater than 0.076104
|
||
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= 0.420324
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.388278 10.565584
|
||
2 0.426131 11.595621
|
||
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= 0.426131
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.388010 10.558292
|
||
2 0.425910 11.589608
|
||
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= 0.425910
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.388020 10.558556
|
||
2 0.425918 11.589828
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.744730645004338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.3296 %
|
||
|
||
Double Excitation Contribution (+/-): 73.5119 % / 23.1585 %
|
||
|
||
||T1||/||T2|| : 0.1856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.167280 |
|
||
| 5 5 | 2 1 | 42 | | -0.037026 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.241873 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.303397 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.241873 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.303397 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.771033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
|
||
Printed all single excitations greater than 0.036494
|
||
|
||
|
||
Printed all double excitations greater than 0.196642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5898 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.2657 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7705 % / 89.9638 %
|
||
|
||
||T1||/||T2|| : 0.3002
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | -0.273110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.641065 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.641065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9468
|
||
|
||
|
||
Printed all single excitations greater than 0.057500
|
||
|
||
|
||
Printed all double excitations greater than 0.191556
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.388020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.389745 10.605491
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.389745
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.389671 10.603500
|
||
|
||
Converged root to diff. 0.000073 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.780977536036900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.3808 %
|
||
|
||
Double Excitation Contribution (+/-): 73.4745 % / 23.1447 %
|
||
|
||
||T1||/||T2|| : 0.1871
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.168102 |
|
||
| 5 5 | 2 1 | 42 | | -0.037171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.241796 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.303300 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.241796 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.303300 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.770861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
|
||
Printed all single excitations greater than 0.036774
|
||
|
||
|
||
Printed all double excitations greater than 0.196590
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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= 0.474756
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2883487653 7.8463690394
|
||
2 0.3433527898 9.3431046819
|
||
3 0.3896899320 10.6040024622
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.882300220764208
|
||
@@ 2 2 -108.827296196310343
|
||
@@ 2 3 -108.780959054085955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.6231 %
|
||
|
||
Double Excitation Contribution : 90.3769 %
|
||
|
||
||T1||/||T2|| : 0.3263
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.067620 |
|
||
| 6 5 | 1 1 | 31 | | 0.296369 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.695059 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.214400 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.567373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.062042
|
||
|
||
Printed all double excitations greater than 0.190133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3431 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 | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 17 | | 0.009797 |
|
||
| 1 2 | 8 1 | 22 | | 0.005602 |
|
||
| 2 1 | 5 2 | 12 | | 0.009639 |
|
||
| 4 3 | 1 1 | 28 | | 0.009797 |
|
||
| 4 3 | 2 1 | 29 | | 0.005602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.490042 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.490042 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.490042 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.490042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.003780
|
||
|
||
Printed all double excitations greater than 0.199964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9773 %
|
||
|
||
Double Excitation Contribution : 98.0227 %
|
||
|
||
||T1||/||T2|| : 0.1420
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.038790 |
|
||
| 6 5 | 1 1 | 31 | | 0.128804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.413134 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.826015 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.247429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.028124
|
||
|
||
Printed all double excitations greater than 0.198013
|
||
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= 0.389690
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.292329 7.954670
|
||
2 0.347241 9.448911
|
||
3 0.393600 10.710406
|
||
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= 0.393600
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.292156 7.949968
|
||
2 0.347069 9.444220
|
||
3 0.393428 10.705717
|
||
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= 0.393428
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.292164 7.950189
|
||
2 0.347076 9.444428
|
||
3 0.393435 10.705923
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.777213559096452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.9934 %
|
||
|
||
Double Excitation Contribution : 90.0066 %
|
||
|
||
||T1||/||T2|| : 0.3332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.068635 |
|
||
| 6 5 | 1 1 | 31 | | 0.302179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.694228 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.213493 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.565686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.063225
|
||
|
||
Printed all double excitations greater than 0.189744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0360 %
|
||
|
||
Double Excitation Contribution : 99.9640 %
|
||
|
||
||T1||/||T2|| : 0.0190
|
||
|
||
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 | 17 | | 0.009853 |
|
||
| 1 2 | 8 1 | 22 | | 0.005633 |
|
||
| 2 1 | 5 2 | 12 | | 0.009647 |
|
||
| 4 3 | 1 1 | 28 | | 0.009853 |
|
||
| 4 3 | 2 1 | 29 | | 0.005633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.489855 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.489855 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.489855 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.489855 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.003796
|
||
|
||
Printed all double excitations greater than 0.199964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1264 %
|
||
|
||
Double Excitation Contribution : 97.8736 %
|
||
|
||
||T1||/||T2|| : 0.1474
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.039174 |
|
||
| 6 5 | 1 1 | 31 | | 0.134060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.409097 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.825889 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.250495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.029164
|
||
|
||
Printed all double excitations greater than 0.197862
|
||
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= 0.347076
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.294199 8.005565
|
||
2 0.349081 9.498965
|
||
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= 0.349081
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.294115 8.003285
|
||
2 0.348995 9.496643
|
||
|
||
Converged root to diff. 0.000085 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.821653768302497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.1855 %
|
||
|
||
Double Excitation Contribution : 89.8145 %
|
||
|
||
||T1||/||T2|| : 0.3368
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.069143 |
|
||
| 6 5 | 1 1 | 31 | | 0.305154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.693735 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.213066 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.564837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.063830
|
||
|
||
Printed all double excitations greater than 0.189541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0362 %
|
||
|
||
Double Excitation Contribution : 99.9638 %
|
||
|
||
||T1||/||T2|| : 0.0190
|
||
|
||
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 | 17 | | 0.009889 |
|
||
| 1 2 | 8 1 | 22 | | 0.005648 |
|
||
| 2 1 | 5 2 | 12 | | 0.009652 |
|
||
| 4 3 | 1 1 | 28 | | 0.009889 |
|
||
| 4 3 | 2 1 | 29 | | 0.005648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.489761 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.489761 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.489761 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.489761 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.003805
|
||
|
||
Printed all double excitations greater than 0.199964
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.294115
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.296428 8.066224
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.296428
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.296336 8.063703
|
||
|
||
Converged root to diff. 0.000093 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.874313342940098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.4092 %
|
||
|
||
Double Excitation Contribution : 89.5908 %
|
||
|
||
||T1||/||T2|| : 0.3409
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.069732 |
|
||
| 6 5 | 1 1 | 31 | | 0.308577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.693278 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.212562 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.563736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.064527
|
||
|
||
Printed all double excitations greater than 0.189305
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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= 0.422723
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2608927212 7.0992520738
|
||
2 0.2981143498 8.1121041100
|
||
3 0.3639368583 9.9032256787
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.909756264889168
|
||
@@ 2 2 -108.872534636309041
|
||
@@ 2 3 -108.806712127800623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4654 %
|
||
|
||
Double Excitation Contribution (+/-): 7.1245 % / 90.4101 %
|
||
|
||
||T1||/||T2|| : 0.1590
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.104558 |
|
||
| 2 1 | 2 2 | 9 | | -0.043647 |
|
||
| 6 5 | 1 1 | 31 | | -0.102543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.624681 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.256422 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.668430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
|
||
Printed all single excitations greater than 0.031403
|
||
|
||
|
||
Printed all double excitations greater than 0.197519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.2364 %
|
||
|
||
Double Excitation Contribution (+/-): 27.8348 % / 46.9289 %
|
||
|
||
||T1||/||T2|| : 0.5810
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.495670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.187078 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.517527 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.543228 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.336867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.100472
|
||
|
||
|
||
Printed all double excitations greater than 0.172932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9032 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.4372 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6053 % / 86.9575 %
|
||
|
||
||T1||/||T2|| : 0.3594
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | -0.068132 |
|
||
| 6 5 | 1 1 | 31 | | -0.320020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.422892 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.768478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9362
|
||
|
||
|
||
Printed all single excitations greater than 0.067638
|
||
|
||
|
||
Printed all double excitations greater than 0.188216
|
||
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= 0.363937
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.263636 7.173912
|
||
2 0.301162 8.195027
|
||
3 0.322668 8.780238
|
||
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= 0.322668
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265475 7.223947
|
||
2 0.303190 8.250232
|
||
3 0.324505 8.830233
|
||
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= 0.324505
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265395 7.221761
|
||
2 0.303107 8.247971
|
||
3 0.324425 8.828055
|
||
|
||
Converged root to diff. 0.000080 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.846223927345648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3883 %
|
||
|
||
Double Excitation Contribution (+/-): 7.1184 % / 90.4933 %
|
||
|
||
||T1||/||T2|| : 0.1564
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.106182 |
|
||
| 2 1 | 2 2 | 9 | | -0.043688 |
|
||
| 6 5 | 1 1 | 31 | | -0.096768 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.624912 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.256358 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.668703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
|
||
Printed all single excitations greater than 0.030908
|
||
|
||
|
||
Printed all double excitations greater than 0.197597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.9960 %
|
||
|
||
Double Excitation Contribution (+/-): 27.0545 % / 45.9495 %
|
||
|
||
||T1||/||T2|| : 0.6081
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.512651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.188959 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.510149 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.537714 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.330548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.103915
|
||
|
||
|
||
Printed all double excitations greater than 0.170885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2124 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1464 % / 99.6412 %
|
||
|
||
||T1||/||T2|| : 0.0461
|
||
|
||
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 | 17 | | -0.027273 |
|
||
| 1 2 | 8 1 | 22 | | -0.009986 |
|
||
| 2 1 | 5 2 | 12 | | 0.018796 |
|
||
| 4 3 | 1 1 | 28 | | -0.027273 |
|
||
| 4 3 | 2 1 | 29 | | -0.009986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.490793 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.490792 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.490784 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.490789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.009217
|
||
|
||
|
||
Printed all double excitations greater than 0.199788
|
||
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= 0.303107
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266324 7.247050
|
||
2 0.304122 8.275586
|
||
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= 0.304122
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266280 7.245858
|
||
2 0.304086 8.274589
|
||
|
||
Converged root to diff. 0.000037 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.866563419238105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3749 %
|
||
|
||
Double Excitation Contribution (+/-): 7.1173 % / 90.5078 %
|
||
|
||
||T1||/||T2|| : 0.1560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.106498 |
|
||
| 2 1 | 2 2 | 9 | | -0.043702 |
|
||
| 6 5 | 1 1 | 31 | | -0.095679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.624970 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.256344 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.668731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
|
||
Printed all single excitations greater than 0.030821
|
||
|
||
|
||
Printed all double excitations greater than 0.197611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.3489 %
|
||
|
||
Double Excitation Contribution (+/-): 26.8992 % / 45.7519 %
|
||
|
||
||T1||/||T2|| : 0.6135
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.515990 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.189300 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.508666 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.536571 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.329319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.104592
|
||
|
||
|
||
Printed all double excitations greater than 0.170471
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.266280
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.267882 7.289443
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.267882
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.267815 7.287623
|
||
|
||
Converged root to diff. 0.000067 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.902833766116231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2876 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3516 %
|
||
|
||
Double Excitation Contribution (+/-): 7.1185 % / 90.5299 %
|
||
|
||
||T1||/||T2|| : 0.1552
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.107044 |
|
||
| 2 1 | 2 2 | 9 | | -0.043723 |
|
||
| 6 5 | 1 1 | 31 | | -0.093762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.625076 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.256381 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.668742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
|
||
Printed all single excitations greater than 0.030670
|
||
|
||
|
||
Printed all double excitations greater than 0.197634
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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= 0.474756
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2883487639 7.8463690023
|
||
2 0.3433527883 9.3431046418
|
||
3 0.3896899306 10.6040024255
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.882300222128904
|
||
@@ 3 2 -108.827296197784520
|
||
@@ 3 3 -108.780959055432859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.6231 %
|
||
|
||
Double Excitation Contribution : 90.3769 %
|
||
|
||
||T1||/||T2|| : 0.3263
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.067620 |
|
||
| 7 5 | 1 1 | 31 | | 0.296369 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.214400 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.695059 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.567373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.062042
|
||
|
||
Printed all double excitations greater than 0.190133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3431 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 | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 20 | | -0.009797 |
|
||
| 1 3 | 8 1 | 25 | | -0.005602 |
|
||
| 3 1 | 5 2 | 12 | | 0.009639 |
|
||
| 4 2 | 1 1 | 15 | | 0.009797 |
|
||
| 4 2 | 2 1 | 16 | | 0.005602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.490042 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.490042 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.490042 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.490042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.003780
|
||
|
||
Printed all double excitations greater than 0.199964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9773 %
|
||
|
||
Double Excitation Contribution : 98.0227 %
|
||
|
||
||T1||/||T2|| : 0.1420
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.038790 |
|
||
| 7 5 | 1 1 | 31 | | 0.128804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.413134 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.247429 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.826015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.028124
|
||
|
||
Printed all double excitations greater than 0.198013
|
||
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= 0.389690
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.292329 7.954670
|
||
2 0.347241 9.448911
|
||
3 0.393600 10.710406
|
||
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= 0.393600
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.292156 7.949968
|
||
2 0.347069 9.444220
|
||
3 0.393428 10.705717
|
||
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= 0.393428
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.292164 7.950189
|
||
2 0.347076 9.444428
|
||
3 0.393435 10.705923
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.777213559097433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.9934 %
|
||
|
||
Double Excitation Contribution : 90.0066 %
|
||
|
||
||T1||/||T2|| : 0.3332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.068635 |
|
||
| 7 5 | 1 1 | 31 | | 0.302179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.213493 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.694228 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.565686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.063225
|
||
|
||
Printed all double excitations greater than 0.189744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0360 %
|
||
|
||
Double Excitation Contribution : 99.9640 %
|
||
|
||
||T1||/||T2|| : 0.0190
|
||
|
||
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 | 20 | | -0.009853 |
|
||
| 1 3 | 8 1 | 25 | | -0.005633 |
|
||
| 3 1 | 5 2 | 12 | | 0.009647 |
|
||
| 4 2 | 1 1 | 15 | | 0.009853 |
|
||
| 4 2 | 2 1 | 16 | | 0.005633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.489855 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.489855 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.489855 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.489855 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.003796
|
||
|
||
Printed all double excitations greater than 0.199964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1264 %
|
||
|
||
Double Excitation Contribution : 97.8736 %
|
||
|
||
||T1||/||T2|| : 0.1474
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.039174 |
|
||
| 7 5 | 1 1 | 31 | | 0.134060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.409097 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.250495 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.825889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.029164
|
||
|
||
Printed all double excitations greater than 0.197862
|
||
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= 0.347076
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.294199 8.005565
|
||
2 0.349081 9.498965
|
||
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= 0.349081
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.294115 8.003285
|
||
2 0.348995 9.496643
|
||
|
||
Converged root to diff. 0.000085 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.821653768302809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.1855 %
|
||
|
||
Double Excitation Contribution : 89.8145 %
|
||
|
||
||T1||/||T2|| : 0.3368
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.069143 |
|
||
| 7 5 | 1 1 | 31 | | 0.305154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.213066 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.693735 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.564837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.063830
|
||
|
||
Printed all double excitations greater than 0.189541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0362 %
|
||
|
||
Double Excitation Contribution : 99.9638 %
|
||
|
||
||T1||/||T2|| : 0.0190
|
||
|
||
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 | 20 | | -0.009889 |
|
||
| 1 3 | 8 1 | 25 | | -0.005648 |
|
||
| 3 1 | 5 2 | 12 | | 0.009652 |
|
||
| 4 2 | 1 1 | 15 | | 0.009889 |
|
||
| 4 2 | 2 1 | 16 | | 0.005648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.489761 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.489761 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.489761 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.489761 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.003805
|
||
|
||
Printed all double excitations greater than 0.199964
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.294115
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.296428 8.066224
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.296428
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.296336 8.063703
|
||
|
||
Converged root to diff. 0.000093 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.874313342940113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.4092 %
|
||
|
||
Double Excitation Contribution : 89.5908 %
|
||
|
||
||T1||/||T2|| : 0.3409
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.069732 |
|
||
| 7 5 | 1 1 | 31 | | 0.308577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.212562 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.693278 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.563736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.064527
|
||
|
||
Printed all double excitations greater than 0.189305
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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= 0.422723
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2608926018 7.0992488240
|
||
2 0.2981143514 8.1121041532
|
||
3 0.3199261804 8.7056342123
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.909756384316651
|
||
@@ 3 2 -108.872534634723763
|
||
@@ 3 3 -108.850722805726349
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4655 %
|
||
|
||
Double Excitation Contribution (+/-): 7.1246 % / 90.4100 %
|
||
|
||
||T1||/||T2|| : 0.1590
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | -0.104555 |
|
||
| 3 1 | 2 2 | 9 | | 0.043647 |
|
||
| 7 5 | 1 1 | 31 | | 0.102545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.624673 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.256424 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.668436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
|
||
Printed all single excitations greater than 0.031404
|
||
|
||
|
||
Printed all double excitations greater than 0.197519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.2365 %
|
||
|
||
Double Excitation Contribution (+/-): 27.8347 % / 46.9289 %
|
||
|
||
||T1||/||T2|| : 0.5810
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.495671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.543231 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.187077 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.517526 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.336864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.100472
|
||
|
||
|
||
Printed all double excitations greater than 0.172932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2090 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1467 % / 99.6443 %
|
||
|
||
||T1||/||T2|| : 0.0458
|
||
|
||
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 | 20 | | 0.026992 |
|
||
| 1 3 | 8 1 | 25 | | 0.009952 |
|
||
| 3 1 | 5 2 | 12 | | 0.018771 |
|
||
| 4 2 | 1 1 | 15 | | -0.026993 |
|
||
| 4 2 | 2 1 | 16 | | -0.009953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.490861 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.490862 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.490864 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | -0.490864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.009144
|
||
|
||
|
||
Printed all double excitations greater than 0.199791
|
||
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= 0.319926
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265594 7.227191
|
||
2 0.303323 8.253850
|
||
3 0.324625 8.833489
|
||
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= 0.324625
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265389 7.221603
|
||
2 0.303096 8.247673
|
||
3 0.324420 8.827916
|
||
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= 0.324420
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265398 7.221848
|
||
2 0.303104 8.247879
|
||
3 0.324429 8.828160
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.846220065454261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3874 %
|
||
|
||
Double Excitation Contribution (+/-): 7.1237 % / 90.4888 %
|
||
|
||
||T1||/||T2|| : 0.1564
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | -0.106161 |
|
||
| 3 1 | 2 2 | 9 | | 0.043685 |
|
||
| 7 5 | 1 1 | 31 | | 0.096748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.624948 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.256457 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.668636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
|
||
Printed all single excitations greater than 0.030903
|
||
|
||
|
||
Printed all double excitations greater than 0.197598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.9757 %
|
||
|
||
Double Excitation Contribution (+/-): 27.0642 % / 45.9601 %
|
||
|
||
||T1||/||T2|| : 0.6078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.512457 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.537765 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.189034 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.510240 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.330589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.103876
|
||
|
||
|
||
Printed all double excitations greater than 0.170908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2124 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1464 % / 99.6412 %
|
||
|
||
||T1||/||T2|| : 0.0461
|
||
|
||
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 | 20 | | 0.027274 |
|
||
| 1 3 | 8 1 | 25 | | 0.009987 |
|
||
| 3 1 | 5 2 | 12 | | 0.018796 |
|
||
| 4 2 | 1 1 | 15 | | -0.027274 |
|
||
| 4 2 | 2 1 | 16 | | -0.009987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.490787 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.490787 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.490787 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | -0.490787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.009217
|
||
|
||
|
||
Printed all double excitations greater than 0.199787
|
||
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= 0.303104
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266324 7.247057
|
||
2 0.304122 8.275571
|
||
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= 0.304122
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266281 7.245863
|
||
2 0.304085 8.274572
|
||
|
||
Converged root to diff. 0.000037 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.866564060200062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3749 %
|
||
|
||
Double Excitation Contribution (+/-): 7.1173 % / 90.5078 %
|
||
|
||
||T1||/||T2|| : 0.1560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | -0.106500 |
|
||
| 3 1 | 2 2 | 9 | | 0.043703 |
|
||
| 7 5 | 1 1 | 31 | | 0.095676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.624969 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.256344 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.668731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
|
||
Printed all single excitations greater than 0.030821
|
||
|
||
|
||
Printed all double excitations greater than 0.197611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.3485 %
|
||
|
||
Double Excitation Contribution (+/-): 26.8997 % / 45.7519 %
|
||
|
||
||T1||/||T2|| : 0.6135
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.515986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.536568 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.189305 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.508671 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.329320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.104592
|
||
|
||
|
||
Printed all double excitations greater than 0.170472
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.266281
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.267882 7.289443
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.267882
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.267815 7.287623
|
||
|
||
Converged root to diff. 0.000067 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.902833770512515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2876 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3516 %
|
||
|
||
Double Excitation Contribution (+/-): 7.1185 % / 90.5299 %
|
||
|
||
||T1||/||T2|| : 0.1552
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | -0.107044 |
|
||
| 3 1 | 2 2 | 9 | | 0.043723 |
|
||
| 7 5 | 1 1 | 31 | | 0.093761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.625076 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.256382 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.668742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
|
||
Printed all single excitations greater than 0.030670
|
||
|
||
|
||
Printed all double excitations greater than 0.197634
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
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= 0.423505
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2857051435 7.7744324301
|
||
2 0.3437936405 9.3551008413
|
||
3 0.3555625382 9.6753488368
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.884943842591895
|
||
@@ 4 2 -108.826855345550797
|
||
@@ 4 3 -108.815086447906168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0184 %
|
||
|
||
Double Excitation Contribution : 99.9816 %
|
||
|
||
||T1||/||T2|| : 0.0136
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | -0.009593 |
|
||
| 3 2 | 5 1 | 11 | | 0.009593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.492412 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.492412 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.492412 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.492412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.002713
|
||
|
||
Printed all double excitations greater than 0.199982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3369 %
|
||
|
||
Double Excitation Contribution : 99.6631 %
|
||
|
||
||T1||/||T2|| : 0.0581
|
||
|
||
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 | 14 | | -0.036339 |
|
||
| 2 3 | 2 1 | 15 | | 0.015476 |
|
||
| 3 2 | 1 1 | 7 | | -0.036339 |
|
||
| 3 2 | 2 1 | 8 | | 0.015476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.270290 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.647234 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.647234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.011608
|
||
|
||
Printed all double excitations greater than 0.199663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3207 %
|
||
|
||
Double Excitation Contribution : 98.6793 %
|
||
|
||
||T1||/||T2|| : 0.1157
|
||
|
||
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 | 14 | | -0.074787 |
|
||
| 2 3 | 2 1 | 15 | | 0.029225 |
|
||
| 3 2 | 1 1 | 7 | | -0.074787 |
|
||
| 3 2 | 2 1 | 8 | | 0.029225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.663947 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.663947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9458
|
||
|
||
Printed all single excitations greater than 0.022985
|
||
|
||
Printed all double excitations greater than 0.198675
|
||
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= 0.355563
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287780 7.830902
|
||
2 0.346639 9.432536
|
||
3 0.357741 9.734624
|
||
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= 0.357741
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287715 7.829126
|
||
2 0.346552 9.430164
|
||
3 0.357673 9.732774
|
||
|
||
Converged root to diff. 0.000068 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.812976117037365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0184 %
|
||
|
||
Double Excitation Contribution : 99.9816 %
|
||
|
||
||T1||/||T2|| : 0.0136
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | -0.009602 |
|
||
| 3 2 | 5 1 | 11 | | 0.009602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.492401 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.492401 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.492401 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.492401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.002716
|
||
|
||
Printed all double excitations greater than 0.199982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3541 %
|
||
|
||
Double Excitation Contribution : 99.6459 %
|
||
|
||
||T1||/||T2|| : 0.0596
|
||
|
||
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 | 14 | | -0.037402 |
|
||
| 2 3 | 2 1 | 15 | | 0.015725 |
|
||
| 3 2 | 1 1 | 7 | | -0.037402 |
|
||
| 3 2 | 2 1 | 8 | | 0.015725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.264205 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.648494 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.648494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
Printed all single excitations greater than 0.011901
|
||
|
||
Printed all double excitations greater than 0.199646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3587 %
|
||
|
||
Double Excitation Contribution : 98.6413 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.075947 |
|
||
| 2 3 | 2 1 | 15 | | 0.029456 |
|
||
| 3 2 | 1 1 | 7 | | -0.075947 |
|
||
| 3 2 | 2 1 | 8 | | 0.029456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.664168 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.664168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9463
|
||
|
||
Printed all single excitations greater than 0.023313
|
||
|
||
Printed all double excitations greater than 0.198637
|
||
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= 0.346552
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.288048 7.838186
|
||
2 0.347004 9.442468
|
||
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= 0.347004
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.288035 7.837820
|
||
2 0.346986 9.441975
|
||
|
||
Converged root to diff. 0.000018 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.823662777555697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0184 %
|
||
|
||
Double Excitation Contribution : 99.9816 %
|
||
|
||
||T1||/||T2|| : 0.0136
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | -0.009601 |
|
||
| 3 2 | 5 1 | 11 | | 0.009601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.492400 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.492400 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.492400 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.492400 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.002716
|
||
|
||
Printed all double excitations greater than 0.199982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3573 %
|
||
|
||
Double Excitation Contribution : 99.6427 %
|
||
|
||
||T1||/||T2|| : 0.0599
|
||
|
||
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 | 14 | | -0.037598 |
|
||
| 2 3 | 2 1 | 15 | | 0.015762 |
|
||
| 3 2 | 1 1 | 7 | | -0.037598 |
|
||
| 3 2 | 2 1 | 8 | | 0.015762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.263503 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.648648 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.648648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
Printed all single excitations greater than 0.011955
|
||
|
||
Printed all double excitations greater than 0.199642
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.288035
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289746 7.884378
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.289746
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289697 7.883048
|
||
|
||
Converged root to diff. 0.000049 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.880952305391730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0185 %
|
||
|
||
Double Excitation Contribution : 99.9815 %
|
||
|
||
||T1||/||T2|| : 0.0136
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | -0.009609 |
|
||
| 3 2 | 5 1 | 11 | | 0.009609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.492391 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.492391 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.492391 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.492391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.002718
|
||
|
||
Printed all double excitations greater than 0.199982
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
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= 0.441465
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2157462580 5.8707543181
|
||
2 0.2679830529 7.2921898151
|
||
3 0.3690794287 10.0431621383
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.954902728083184
|
||
@@ 4 2 -108.902665933145840
|
||
@@ 4 3 -108.801569557378230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1988 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0624 % / 99.7388 %
|
||
|
||
||T1||/||T2|| : 0.0446
|
||
|
||
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 | 14 | | 0.028810 |
|
||
| 2 3 | 5 1 | 18 | | 0.009389 |
|
||
| 3 2 | 1 1 | 7 | | 0.028810 |
|
||
| 3 2 | 5 1 | 11 | | 0.009389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.485505 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.490709 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.485505 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.490709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.008918
|
||
|
||
|
||
Printed all double excitations greater than 0.199801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5663 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1954 % / 99.2382 %
|
||
|
||
||T1||/||T2|| : 0.0755
|
||
|
||
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 | 14 | | -0.050999 |
|
||
| 3 2 | 1 1 | 7 | | 0.050999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.465769 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.503063 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.465769 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.503063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
|
||
Printed all single excitations greater than 0.015051
|
||
|
||
|
||
Printed all double excitations greater than 0.199433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7235 %
|
||
|
||
Double Excitation Contribution (+/-): 8.2111 % / 89.0654 %
|
||
|
||
||T1||/||T2|| : 0.1673
|
||
|
||
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 | 14 | | 0.105303 |
|
||
| 2 3 | 2 1 | 15 | | -0.046815 |
|
||
| 3 2 | 1 1 | 7 | | -0.105303 |
|
||
| 3 2 | 2 1 | 8 | | 0.046815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.493763 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.414655 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.327162 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.414655 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.327162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9101
|
||
|
||
|
||
Printed all single excitations greater than 0.033006
|
||
|
||
|
||
Printed all double excitations greater than 0.197258
|
||
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= 0.369079
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.218170 5.936715
|
||
2 0.270815 7.369247
|
||
3 0.372074 10.124642
|
||
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= 0.372074
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.218072 5.934044
|
||
2 0.270702 7.366189
|
||
3 0.371955 10.121406
|
||
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= 0.371955
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.218076 5.934151
|
||
2 0.270707 7.366312
|
||
3 0.371959 10.121526
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.798689741511282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1986 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0624 % / 99.7391 %
|
||
|
||
||T1||/||T2|| : 0.0446
|
||
|
||
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 | 14 | | 0.028780 |
|
||
| 2 3 | 5 1 | 18 | | 0.009399 |
|
||
| 3 2 | 1 1 | 7 | | 0.028780 |
|
||
| 3 2 | 5 1 | 11 | | 0.009399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.485572 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.490630 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.485572 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.490630 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.008912
|
||
|
||
|
||
Printed all double excitations greater than 0.199801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5700 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1914 % / 99.2386 %
|
||
|
||
||T1||/||T2|| : 0.0757
|
||
|
||
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 | 14 | | -0.051151 |
|
||
| 3 2 | 1 1 | 7 | | 0.051151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.467124 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.502146 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.467124 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.502146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.015099
|
||
|
||
|
||
Printed all double excitations greater than 0.199429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8885 %
|
||
|
||
Double Excitation Contribution (+/-): 8.2936 % / 88.8179 %
|
||
|
||
||T1||/||T2|| : 0.1725
|
||
|
||
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 | 14 | | 0.108747 |
|
||
| 2 3 | 2 1 | 15 | | -0.047644 |
|
||
| 3 2 | 1 1 | 7 | | -0.108747 |
|
||
| 3 2 | 2 1 | 8 | | 0.047644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.483348 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.414869 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.332404 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.414869 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.332404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9094
|
||
|
||
|
||
Printed all single excitations greater than 0.033991
|
||
|
||
|
||
Printed all double excitations greater than 0.197090
|
||
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= 0.270707
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221262 6.020845
|
||
2 0.274395 7.466659
|
||
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= 0.274395
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221149 6.017783
|
||
2 0.274265 7.463143
|
||
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= 0.274265
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221153 6.017890
|
||
2 0.274270 7.463265
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.896379023655257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0622 % / 99.7391 %
|
||
|
||
||T1||/||T2|| : 0.0446
|
||
|
||
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 | 14 | | 0.028786 |
|
||
| 2 3 | 5 1 | 18 | | 0.009410 |
|
||
| 3 2 | 1 1 | 7 | | 0.028786 |
|
||
| 3 2 | 5 1 | 11 | | 0.009410 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.485841 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.490350 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.485841 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.490350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.008916
|
||
|
||
|
||
Printed all double excitations greater than 0.199801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5748 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1865 % / 99.2386 %
|
||
|
||
||T1||/||T2|| : 0.0760
|
||
|
||
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 | 14 | | -0.051353 |
|
||
| 3 2 | 1 1 | 7 | | 0.051353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.468897 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.500896 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.468897 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.500896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.015164
|
||
|
||
|
||
Printed all double excitations greater than 0.199424
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.221153
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222740 6.061054
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.222740
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222693 6.059782
|
||
|
||
Converged root to diff. 0.000047 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.947956092319629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0622 % / 99.7391 %
|
||
|
||
||T1||/||T2|| : 0.0446
|
||
|
||
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 | 14 | | 0.028776 |
|
||
| 2 3 | 5 1 | 18 | | 0.009416 |
|
||
| 3 2 | 1 1 | 7 | | 0.028776 |
|
||
| 3 2 | 5 1 | 11 | | 0.009416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.485890 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.490292 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.485890 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.490292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.008914
|
||
|
||
|
||
Printed all double excitations greater than 0.199801
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
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= 0.578925
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1473331667 4.0091394066
|
||
2 0.1815892262 4.9412942032
|
||
3 0.4674284457 12.7193750254
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.023315819351282
|
||
@@ 5 2 -108.989059759851500
|
||
@@ 5 3 -108.703220540421839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2146 %
|
||
|
||
Double Excitation Contribution : 3.7854 %
|
||
|
||
||T1||/||T2|| : 5.0416
|
||
|
||
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 | 29 | | 0.691394 |
|
||
| 7 3 | 1 1 | 37 | | -0.691394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.043570 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.071130 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.043570 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.071130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.196178
|
||
|
||
Printed all double excitations greater than 0.038912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6823 %
|
||
|
||
Double Excitation Contribution : 3.3177 %
|
||
|
||
||T1||/||T2|| : 5.3983
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.335857 |
|
||
| 6 2 | 1 1 | 29 | | -0.640841 |
|
||
| 7 3 | 1 1 | 37 | | -0.640841 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.038878 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.038878 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.061617 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.196654
|
||
|
||
Printed all double excitations greater than 0.036429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0635 %
|
||
|
||
Double Excitation Contribution : 7.9365 %
|
||
|
||
||T1||/||T2|| : 3.4059
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.881573 |
|
||
| 6 2 | 1 1 | 29 | | 0.196524 |
|
||
| 7 3 | 1 1 | 37 | | 0.196524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.104476 |
|
||
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.061701 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.078836 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.078836 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.078605 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.078605 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9455
|
||
|
||
Printed all single excitations greater than 0.191899
|
||
|
||
Printed all double excitations greater than 0.056344
|
||
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= 0.467428
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154558 4.205724
|
||
2 0.203726 5.543660
|
||
3 0.476399 12.963487
|
||
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= 0.476399
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154029 4.191346
|
||
2 0.202188 5.501803
|
||
3 0.475726 12.945156
|
||
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= 0.475726
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154067 4.192386
|
||
2 0.202294 5.504700
|
||
3 0.475772 12.946404
|
||
|
||
Converged root to diff. -0.000046 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.694877383858824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1924 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1439 %
|
||
|
||
Double Excitation Contribution : 3.8561 %
|
||
|
||
||T1||/||T2|| : 4.9933
|
||
|
||
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 | 29 | | 0.690998 |
|
||
| 7 3 | 1 1 | 37 | | -0.690998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.043434 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.070775 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.043434 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.070775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.196106
|
||
|
||
Printed all double excitations greater than 0.039274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5833 %
|
||
|
||
Double Excitation Contribution : 3.4167 %
|
||
|
||
||T1||/||T2|| : 5.3167
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.375230 |
|
||
| 6 2 | 1 1 | 29 | | -0.628872 |
|
||
| 7 3 | 1 1 | 37 | | -0.628872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.039920 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.039920 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.061461 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.196554
|
||
|
||
Printed all double excitations greater than 0.036969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0611 %
|
||
|
||
Double Excitation Contribution : 7.9389 %
|
||
|
||
||T1||/||T2|| : 3.4053
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.869081 |
|
||
| 6 2 | 1 1 | 29 | | 0.215660 |
|
||
| 7 3 | 1 1 | 37 | | 0.215660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.104027 |
|
||
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.061521 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.079564 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.079564 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.079679 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.079679 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9425
|
||
|
||
Printed all single excitations greater than 0.191897
|
||
|
||
Printed all double excitations greater than 0.056352
|
||
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= 0.202294
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.167166 4.548829
|
||
2 0.236886 6.445997
|
||
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= 0.236886
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.165790 4.511365
|
||
2 0.233587 6.356217
|
||
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= 0.233587
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.165922 4.514964
|
||
2 0.233912 6.365078
|
||
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= 0.233912
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.165909 4.514620
|
||
2 0.233884 6.364313
|
||
|
||
Converged root to diff. 0.000028 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.936764772768740
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0151 %
|
||
|
||
Double Excitation Contribution : 3.9849 %
|
||
|
||
||T1||/||T2|| : 4.9086
|
||
|
||
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 | 29 | | 0.690268 |
|
||
| 7 3 | 1 1 | 37 | | -0.690268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | 0.043398 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.043398 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.043074 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.069975 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.043074 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.069975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.195975
|
||
|
||
Printed all double excitations greater than 0.039925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3599 %
|
||
|
||
Double Excitation Contribution : 3.6401 %
|
||
|
||
||T1||/||T2|| : 5.1451
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.443152 |
|
||
| 6 2 | 1 1 | 29 | | -0.604589 |
|
||
| 7 3 | 1 1 | 37 | | -0.604589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.041102 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.041779 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.041779 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.060486 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.060486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.196326
|
||
|
||
Printed all double excitations greater than 0.038158
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.165909
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.168546 4.586360
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.168546
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.168449 4.583740
|
||
|
||
Converged root to diff. 0.000096 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.002199621869877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9879 %
|
||
|
||
Double Excitation Contribution : 4.0121 %
|
||
|
||
||T1||/||T2|| : 4.8912
|
||
|
||
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 | 29 | | 0.690107 |
|
||
| 7 3 | 1 1 | 37 | | -0.690107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | 0.044690 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.044690 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.042968 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.069771 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.042968 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.069771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.195947
|
||
|
||
Printed all double excitations greater than 0.040061
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
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= 0.318853
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0503513378 1.3701295981
|
||
2 0.1020699209 2.7774638336
|
||
3 0.3104737589 8.4484207394
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.120297648288073
|
||
@@ 5 2 -109.068579065187393
|
||
@@ 5 3 -108.860175227218107
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.3701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3626 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1503 % / 0.4871 %
|
||
|
||
||T1||/||T2|| : 12.4852
|
||
|
||
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 | 29 | | 0.695494 |
|
||
| 7 3 | 1 1 | 37 | | 0.695494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005395 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005395 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.007208 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006285 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006335 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003893 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.007208 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006285 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006335 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003893 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009153 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004882 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003466 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003810 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004333 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005193 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.003216 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.003372 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004916 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004832 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010800 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.003216 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003810 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003372 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004916 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004832 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003284 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004247 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003524 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004392 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009153 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.006051 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009522 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004352 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010800 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004333 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.005193 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004882 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003466 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004237 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004237 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008264 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004070 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004760 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004760 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005221 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012550 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.005722 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004248 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012550 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004248 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003845 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004328 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003615 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003845 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003894 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.005509 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005124 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003763 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003226 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006921 |
|
||
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.003534 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004400 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012971 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015548 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004006 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012971 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003226 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008313 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004400 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004672 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003525 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008264 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012550 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003845 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003894 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004760 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005221 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004248 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004070 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012550 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005722 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004248 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004328 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003615 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003845 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004760 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003226 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012971 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.005509 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006921 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005124 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003763 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003226 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008313 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004400 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015548 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012971 |
|
||
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.003534 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004400 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004006 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004672 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003525 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004392 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.006051 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009522 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004352 |
|
||
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003284 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004247 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.199362
|
||
|
||
|
||
Printed all double excitations greater than 0.003194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3566 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1005 % / 0.5430 %
|
||
|
||
||T1||/||T2|| : 12.4265
|
||
|
||
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 | 29 | | -0.699867 |
|
||
| 7 3 | 1 1 | 37 | | 0.699867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.004998 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004998 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.006720 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | 0.005708 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.006543 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.003613 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.006720 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005708 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006543 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003613 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010548 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.009379 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003636 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.005148 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003763 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012952 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005192 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004266 |
|
||
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | -0.004292 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004626 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004333 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005289 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.009335 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004919 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.004118 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003763 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004333 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005289 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | 0.004292 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004919 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.004118 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006150 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.010548 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.003501 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.009379 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.003636 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012952 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005192 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.009335 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004266 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.004626 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005148 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003801 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003801 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.007594 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003884 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.003943 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004365 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.012481 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.005693 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004269 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.004057 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | 0.003577 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.003451 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003684 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003901 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.003619 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.003571 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | -0.003740 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.003426 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003327 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.006293 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.004074 |
|
||
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | 0.003502 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.004380 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012716 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.005262 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.005520 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.015182 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.003875 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003525 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004197 |
|
||
| 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | -0.003677 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.004465 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003466 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007594 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003901 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003619 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.003943 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004365 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003884 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012481 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005693 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004269 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003451 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003684 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.004057 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | -0.003577 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003525 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004197 |
|
||
| 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | 0.003677 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.003571 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006293 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003740 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003426 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003327 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.004074 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.005262 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004380 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005520 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015182 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012716 |
|
||
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.003502 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003875 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004465 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003466 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005875 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006626 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.007906 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004839 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.005652 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007355 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003594 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005875 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006626 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006150 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.007906 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003501 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003594 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004839 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.005652 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.199356
|
||
|
||
|
||
Printed all double excitations greater than 0.003209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7575 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1842 % / 1.0584 %
|
||
|
||
||T1||/||T2|| : 8.9152
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.956732 |
|
||
| 5 1 | 2 2 | 16 | | -0.219097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.034597 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.034597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.198754
|
||
|
||
|
||
Printed all double excitations greater than 0.022294
|
||
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= 0.310474
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.050419 1.371957
|
||
2 0.102329 2.784517
|
||
3 0.310584 8.451415
|
||
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= 0.310584
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.050418 1.371934
|
||
2 0.102326 2.784427
|
||
3 0.310582 8.451376
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.860066641016303
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.3719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3625 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1503 % / 0.4871 %
|
||
|
||
||T1||/||T2|| : 12.4850
|
||
|
||
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 | 29 | | 0.695487 |
|
||
| 7 3 | 1 1 | 37 | | 0.695487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005395 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005395 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.007208 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006286 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006334 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003894 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.007208 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006286 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006334 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003894 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009153 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004886 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003467 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003810 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004332 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005193 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.003217 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.003372 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004916 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004831 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010800 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.003217 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003810 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003372 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004916 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004831 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003284 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004247 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003524 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004392 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009153 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.006051 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009522 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004352 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010800 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004332 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.005193 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004886 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003467 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004237 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004237 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008264 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004070 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004761 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004761 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005222 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012550 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.005722 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004248 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012550 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004248 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003845 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004329 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003615 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003845 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003894 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.005509 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005125 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003763 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003226 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006921 |
|
||
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.003534 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004400 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012970 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015550 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004006 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012970 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003226 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008312 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004400 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004672 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003525 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008264 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012550 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003845 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003894 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004761 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005222 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004248 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004070 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012550 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005722 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004248 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004329 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003615 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003845 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004761 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003226 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012970 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.005509 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006921 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005125 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003763 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003226 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008312 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004400 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015550 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012970 |
|
||
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.003534 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004400 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004006 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004672 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003525 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004392 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.006051 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009522 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004352 |
|
||
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003284 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004247 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.199362
|
||
|
||
|
||
Printed all double excitations greater than 0.003194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3564 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1004 % / 0.5432 %
|
||
|
||
||T1||/||T2|| : 12.4248
|
||
|
||
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 | 29 | | -0.699860 |
|
||
| 7 3 | 1 1 | 37 | | 0.699860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.004999 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004999 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.006728 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | 0.005716 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.006545 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.003616 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.006728 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005716 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006545 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003616 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010599 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.009405 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003651 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.005147 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003763 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012954 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005192 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004261 |
|
||
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | -0.004291 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004626 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004333 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005288 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.009324 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004919 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.004117 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003763 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004333 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005288 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | 0.004291 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004919 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.004117 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006140 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.010599 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.003499 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.009405 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.003651 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012954 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005192 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.009324 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004261 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.004626 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005147 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003802 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003802 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.007595 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003884 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.003942 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004365 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.012479 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.005692 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004270 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.004057 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | 0.003576 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.003452 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003682 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003900 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.003617 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.003579 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | -0.003742 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.003429 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003327 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.006297 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.004073 |
|
||
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | 0.003501 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.004380 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012714 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.005262 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.005510 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.015168 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.003874 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003525 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004196 |
|
||
| 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | -0.003676 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.004467 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003465 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007595 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003900 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003617 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.003942 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004365 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003884 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012479 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005692 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004270 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003452 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003682 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.004057 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | -0.003576 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003525 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004196 |
|
||
| 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | 0.003676 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.003579 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006297 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003742 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003429 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003327 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.004073 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.005262 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004380 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005510 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015168 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012714 |
|
||
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.003501 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003874 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004467 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003465 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005875 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006626 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.007900 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004839 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.005652 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007355 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003592 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005875 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006626 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006140 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.007900 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003499 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003592 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004839 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.005652 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.199355
|
||
|
||
|
||
Printed all double excitations greater than 0.003209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7575 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1842 % / 1.0583 %
|
||
|
||
||T1||/||T2|| : 8.9152
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.956726 |
|
||
| 5 1 | 2 2 | 16 | | -0.219095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.034597 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.034597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.198754
|
||
|
||
|
||
Printed all double excitations greater than 0.022294
|
||
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= 0.102326
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.052089 1.417423
|
||
2 0.107910 2.936377
|
||
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= 0.107910
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.052054 1.416461
|
||
2 0.107784 2.932939
|
||
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= 0.107784
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.052055 1.416483
|
||
2 0.107786 2.933017
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.062862582528197
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3672 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1494 % / 0.4835 %
|
||
|
||
||T1||/||T2|| : 12.5306
|
||
|
||
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 | 29 | | 0.695204 |
|
||
| 7 3 | 1 1 | 37 | | 0.695204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005452 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005452 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.007288 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006331 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006355 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003915 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.007288 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006331 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006355 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003915 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009033 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004594 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003391 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003801 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004318 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005202 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.003350 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004881 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004788 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010701 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003801 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003350 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004881 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004788 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003269 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004210 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003509 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004465 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009033 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.006104 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009399 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004313 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010701 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004318 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.005202 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004594 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003391 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004272 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004272 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008264 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004041 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004766 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004766 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005236 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012511 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.005707 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004243 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012511 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004243 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003834 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004300 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003578 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003826 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003853 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.005516 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005111 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003756 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003219 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006922 |
|
||
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.003530 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004396 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012935 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015366 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003972 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012935 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003219 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008285 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004396 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004671 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003527 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008264 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012511 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003826 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003853 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004766 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005236 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004243 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004041 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012511 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005707 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004243 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004300 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003578 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003834 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004766 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003219 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012935 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.005516 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006922 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005111 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003756 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003219 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008285 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004396 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015366 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012935 |
|
||
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.003530 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004396 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003972 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004671 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003527 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004465 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.006104 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009399 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004313 |
|
||
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003269 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004210 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.199366
|
||
|
||
|
||
Printed all double excitations greater than 0.003182
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3524 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0987 % / 0.5490 %
|
||
|
||
||T1||/||T2|| : 12.3858
|
||
|
||
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 | 29 | | -0.699668 |
|
||
| 7 3 | 1 1 | 37 | | 0.699668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.005064 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005064 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.006886 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | 0.005803 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.006595 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.003649 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.006886 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005803 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006595 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003649 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.011583 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.009973 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003925 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.004794 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003756 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012937 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005169 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004241 |
|
||
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | -0.004271 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004632 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004306 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005260 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.009205 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004896 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.004099 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003756 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004306 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005260 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | 0.004271 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004896 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.004099 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.005861 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.011583 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.003407 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.009973 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.003925 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012937 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005169 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.009205 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004241 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.004632 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004794 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003834 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003834 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.007603 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003874 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.003942 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004367 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.012455 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.005690 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004269 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.004059 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | 0.003569 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.003448 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003646 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003913 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.003604 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.003674 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | -0.003756 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.003441 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003328 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.006365 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.004071 |
|
||
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | 0.003501 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.004380 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012685 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.005292 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.005071 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.015098 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.003864 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003531 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004196 |
|
||
| 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | -0.003664 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.004473 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003472 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007603 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003913 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003604 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.003942 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004367 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003874 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012455 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005690 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004269 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003448 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003646 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.004059 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | -0.003569 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003531 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004196 |
|
||
| 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | 0.003664 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.003674 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006365 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003756 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003441 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003328 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.004071 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.005292 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004380 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005071 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015098 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012685 |
|
||
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.003501 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003864 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004473 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003472 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005871 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006620 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.007848 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004829 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.005645 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007345 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003561 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005871 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006620 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005861 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.007848 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003407 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003561 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004829 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.005645 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.199351
|
||
|
||
|
||
Printed all double excitations greater than 0.003219
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.052055
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.052434 1.426809
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.052434
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.052432 1.426747
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.118216997708629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3680 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1492 % / 0.4828 %
|
||
|
||
||T1||/||T2|| : 12.5395
|
||
|
||
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 | 29 | | 0.695146 |
|
||
| 7 3 | 1 1 | 37 | | 0.695146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005467 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005467 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.007310 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006343 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006362 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003920 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.007310 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006343 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006362 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003920 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009008 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004540 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003376 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003800 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004310 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005204 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.003347 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004872 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004777 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010681 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003800 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003347 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004872 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004777 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003266 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004203 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003507 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004482 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009008 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.006112 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009370 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004305 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010681 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004310 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.005204 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004540 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003376 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004282 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004282 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008264 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004034 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004767 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004767 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005238 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012502 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.005703 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004242 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012502 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004242 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003832 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004294 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003570 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003823 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003843 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.005518 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005109 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003752 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003218 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006920 |
|
||
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.003529 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004395 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012926 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015328 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003966 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012926 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003218 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008279 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004395 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004673 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003526 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008264 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012502 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003823 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003843 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004767 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005238 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004242 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004034 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012502 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005703 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004242 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004294 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003570 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003832 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004767 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003218 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012926 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.005518 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006920 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005109 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003752 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003218 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008279 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004395 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015328 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012926 |
|
||
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.003529 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004395 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003966 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004673 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003526 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004482 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.006112 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009370 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004305 |
|
||
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003266 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004203 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.199367
|
||
|
||
|
||
Printed all double excitations greater than 0.003180
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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= 0.595137
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1677173661 4.5638216876
|
||
2 0.3384595912 9.2099539770
|
||
3 0.5267665361 14.3340466027
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.002931619976820
|
||
@@ 6 2 -108.832189394827594
|
||
@@ 6 3 -108.643882449979117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6858 %
|
||
|
||
Double Excitation Contribution : 5.3142 %
|
||
|
||
||T1||/||T2|| : 4.2211
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.967889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.073723 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.112892 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.063588 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.052146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.194613
|
||
|
||
Printed all double excitations greater than 0.046105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6612 %
|
||
|
||
Double Excitation Contribution : 4.3388 %
|
||
|
||
||T1||/||T2|| : 4.6955
|
||
|
||
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 | 17 | | 0.957664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.050889 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.079297 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.042961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
Printed all single excitations greater than 0.195613
|
||
|
||
Printed all double excitations greater than 0.041660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.0410 %
|
||
|
||
Double Excitation Contribution : 64.9590 %
|
||
|
||
||T1||/||T2|| : 0.7345
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | -0.563332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.603271 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.239963 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.399775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9480
|
||
|
||
Printed all single excitations greater than 0.118391
|
||
|
||
Printed all double excitations greater than 0.161194
|
||
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= 0.526767
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.170481 4.639036
|
||
2 0.341432 9.290832
|
||
3 0.530512 14.435972
|
||
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= 0.530512
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.170341 4.635211
|
||
2 0.341280 9.286689
|
||
3 0.530318 14.430688
|
||
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= 0.530318
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.170348 4.635402
|
||
2 0.341287 9.286897
|
||
3 0.530329 14.431000
|
||
|
||
Converged root to diff. -0.000011 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.640319489232709
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6233 %
|
||
|
||
Double Excitation Contribution : 5.3767 %
|
||
|
||
||T1||/||T2|| : 4.1951
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.967480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.073678 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.114463 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.064675 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.052530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.194549
|
||
|
||
Printed all double excitations greater than 0.046375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6724 %
|
||
|
||
Double Excitation Contribution : 4.3276 %
|
||
|
||
||T1||/||T2|| : 4.7018
|
||
|
||
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 | 17 | | 0.957439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.050633 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.078540 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.042621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.195625
|
||
|
||
Printed all double excitations greater than 0.041606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.7650 %
|
||
|
||
Double Excitation Contribution : 64.2350 %
|
||
|
||
||T1||/||T2|| : 0.7462
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | -0.569101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.599118 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.236252 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.399222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9476
|
||
|
||
Printed all single excitations greater than 0.119608
|
||
|
||
Printed all double excitations greater than 0.160293
|
||
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= 0.341287
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.176451 4.801470
|
||
2 0.348034 9.470488
|
||
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= 0.348034
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.176265 4.796418
|
||
2 0.347826 9.464833
|
||
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= 0.347826
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.176271 4.796568
|
||
2 0.347832 9.465003
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.822816532110750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5000 %
|
||
|
||
Double Excitation Contribution : 5.5000 %
|
||
|
||
||T1||/||T2|| : 4.1451
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.966636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.073456 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.117619 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.066760 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.053336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.194422
|
||
|
||
Printed all double excitations greater than 0.046904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6990 %
|
||
|
||
Double Excitation Contribution : 4.3010 %
|
||
|
||
||T1||/||T2|| : 4.7171
|
||
|
||
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 | 17 | | 0.956925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.049999 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.076728 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.041810 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
Printed all single excitations greater than 0.195652
|
||
|
||
Printed all double excitations greater than 0.041478
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.176271
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180499 4.911622
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.180499
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180406 4.909102
|
||
|
||
Converged root to diff. 0.000093 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.990242801675819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4354 %
|
||
|
||
Double Excitation Contribution : 5.5646 %
|
||
|
||
||T1||/||T2|| : 4.1195
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.966146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.073180 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.119372 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.067872 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.053788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.194356
|
||
|
||
Printed all double excitations greater than 0.047179
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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= 0.604972
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1281511389 3.4871698769
|
||
2 0.2975680815 8.0972393934
|
||
3 0.5246048416 14.2752239034
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.042497847200650
|
||
@@ 6 2 -108.873080904612067
|
||
@@ 6 3 -108.646044144468988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7887 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2069 % / 1.0044 %
|
||
|
||
||T1||/||T2|| : 9.0307
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.985527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026207 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.040441 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.198785
|
||
|
||
|
||
Printed all double excitations greater than 0.022012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0063 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1212 % / 0.8725 %
|
||
|
||
||T1||/||T2|| : 9.9818
|
||
|
||
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 | 17 | | 0.967639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.024986 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.028677 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.022898 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.020337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.199004
|
||
|
||
|
||
Printed all double excitations greater than 0.019937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.0600 %
|
||
|
||
Double Excitation Contribution (+/-): 10.9585 % / 70.9816 %
|
||
|
||
||T1||/||T2|| : 0.4695
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | -0.129791 |
|
||
| 6 1 | 1 1 | 1 | | 0.388727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.576396 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.304148 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.558472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9511
|
||
|
||
|
||
Printed all single excitations greater than 0.084994
|
||
|
||
|
||
Printed all double excitations greater than 0.181041
|
||
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= 0.524605
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.131104 3.567518
|
||
2 0.300546 8.178275
|
||
3 0.529771 14.415796
|
||
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= 0.529771
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130929 3.562765
|
||
2 0.300369 8.173446
|
||
3 0.529459 14.407314
|
||
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= 0.529459
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130940 3.563045
|
||
2 0.300379 8.173727
|
||
3 0.529478 14.407822
|
||
|
||
Converged root to diff. -0.000019 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.641171240627941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7811 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2051 % / 1.0138 %
|
||
|
||
||T1||/||T2|| : 9.0024
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.985344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025941 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.040946 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.198777
|
||
|
||
|
||
Printed all double excitations greater than 0.022080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1737 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0102 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1207 % / 0.8692 %
|
||
|
||
||T1||/||T2|| : 10.0013
|
||
|
||
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 | 17 | | 0.967331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.024808 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.028433 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.022730 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.020162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
|
||
Printed all single excitations greater than 0.199008
|
||
|
||
|
||
Printed all double excitations greater than 0.019898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4078 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.1312 %
|
||
|
||
Double Excitation Contribution (+/-): 10.4079 % / 69.4608 %
|
||
|
||
||T1||/||T2|| : 0.5020
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | -0.130509 |
|
||
| 6 1 | 1 1 | 1 | | 0.414545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.563558 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.296450 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.559780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
|
||
Printed all single excitations greater than 0.089736
|
||
|
||
|
||
Printed all double excitations greater than 0.178739
|
||
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= 0.300379
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.137378 3.738242
|
||
2 0.307094 8.356465
|
||
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= 0.307094
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.137222 3.734007
|
||
2 0.306930 8.351984
|
||
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= 0.306930
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.137226 3.734108
|
||
2 0.306934 8.352090
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.863715321699900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7687 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2004 % / 1.0310 %
|
||
|
||
||T1||/||T2|| : 8.9562
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.984930 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025303 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.041871 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.198765
|
||
|
||
|
||
Printed all double excitations greater than 0.022193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0200 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1195 % / 0.8605 %
|
||
|
||
||T1||/||T2|| : 10.0519
|
||
|
||
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 | 17 | | 0.966584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.024357 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.027819 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.022314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.199018
|
||
|
||
|
||
Printed all double excitations greater than 0.019799
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.137226
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140770 3.830533
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.140770
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140706 3.828818
|
||
|
||
Converged root to diff. 0.000063 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.029942509098433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7653 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1974 % / 1.0374 %
|
||
|
||
||T1||/||T2|| : 8.9436
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.984704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024930 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.022906 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.042233 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.198761
|
||
|
||
|
||
Printed all double excitations greater than 0.022224
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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= 0.595137
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1677173661 4.5638216876
|
||
2 0.3384595912 9.2099539770
|
||
3 0.5267665361 14.3340466027
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.002931619976835
|
||
@@ 7 2 -108.832189394827594
|
||
@@ 7 3 -108.643882449979117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6858 %
|
||
|
||
Double Excitation Contribution : 5.3142 %
|
||
|
||
||T1||/||T2|| : 4.2211
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.967889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.073723 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.063588 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.112892 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.052146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.194613
|
||
|
||
Printed all double excitations greater than 0.046105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6612 %
|
||
|
||
Double Excitation Contribution : 4.3388 %
|
||
|
||
||T1||/||T2|| : 4.6955
|
||
|
||
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 | 20 | | 0.957664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.050889 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.079297 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.042961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
Printed all single excitations greater than 0.195613
|
||
|
||
Printed all double excitations greater than 0.041660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.0410 %
|
||
|
||
Double Excitation Contribution : 64.9590 %
|
||
|
||
||T1||/||T2|| : 0.7345
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | -0.563332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.239963 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.603271 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.399775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9480
|
||
|
||
Printed all single excitations greater than 0.118391
|
||
|
||
Printed all double excitations greater than 0.161194
|
||
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= 0.526767
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.170481 4.639036
|
||
2 0.341432 9.290832
|
||
3 0.530512 14.435972
|
||
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= 0.530512
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.170341 4.635211
|
||
2 0.341280 9.286689
|
||
3 0.530318 14.430688
|
||
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= 0.530318
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.170348 4.635402
|
||
2 0.341287 9.286897
|
||
3 0.530329 14.431000
|
||
|
||
Converged root to diff. -0.000011 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.640319489232709
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6233 %
|
||
|
||
Double Excitation Contribution : 5.3767 %
|
||
|
||
||T1||/||T2|| : 4.1951
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.967480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.073678 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.064675 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.114463 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.052530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.194549
|
||
|
||
Printed all double excitations greater than 0.046375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6724 %
|
||
|
||
Double Excitation Contribution : 4.3276 %
|
||
|
||
||T1||/||T2|| : 4.7018
|
||
|
||
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 | 20 | | 0.957439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.050633 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.078540 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.042621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.195625
|
||
|
||
Printed all double excitations greater than 0.041606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.7650 %
|
||
|
||
Double Excitation Contribution : 64.2350 %
|
||
|
||
||T1||/||T2|| : 0.7462
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | -0.569101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.236252 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.599118 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.399222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9476
|
||
|
||
Printed all single excitations greater than 0.119608
|
||
|
||
Printed all double excitations greater than 0.160293
|
||
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= 0.341287
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.176451 4.801470
|
||
2 0.348034 9.470488
|
||
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= 0.348034
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.176265 4.796418
|
||
2 0.347826 9.464833
|
||
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= 0.347826
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.176271 4.796568
|
||
2 0.347832 9.465003
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.822816532110750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5000 %
|
||
|
||
Double Excitation Contribution : 5.5000 %
|
||
|
||
||T1||/||T2|| : 4.1451
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.966636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.073456 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.066760 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.117619 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.053336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.194422
|
||
|
||
Printed all double excitations greater than 0.046904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6990 %
|
||
|
||
Double Excitation Contribution : 4.3010 %
|
||
|
||
||T1||/||T2|| : 4.7171
|
||
|
||
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 | 20 | | 0.956925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.049999 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.076728 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.041810 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
Printed all single excitations greater than 0.195652
|
||
|
||
Printed all double excitations greater than 0.041478
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.176271
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180499 4.911622
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.180499
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180406 4.909102
|
||
|
||
Converged root to diff. 0.000093 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.990242801675819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4354 %
|
||
|
||
Double Excitation Contribution : 5.5646 %
|
||
|
||
||T1||/||T2|| : 4.1195
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.966146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.073180 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.067872 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.119372 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.053788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.194356
|
||
|
||
Printed all double excitations greater than 0.047179
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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= 0.604972
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1281511389 3.4871698769
|
||
2 0.2975680815 8.0972393934
|
||
3 0.5246048416 14.2752239034
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.042497847200650
|
||
@@ 7 2 -108.873080904612067
|
||
@@ 7 3 -108.646044144469002
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7887 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2069 % / 1.0044 %
|
||
|
||
||T1||/||T2|| : 9.0307
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.985527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026207 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.040441 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.198785
|
||
|
||
|
||
Printed all double excitations greater than 0.022012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0063 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1212 % / 0.8725 %
|
||
|
||
||T1||/||T2|| : 9.9818
|
||
|
||
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 | 20 | | 0.967639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.024986 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.028677 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.022898 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.020337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.199004
|
||
|
||
|
||
Printed all double excitations greater than 0.019937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.0600 %
|
||
|
||
Double Excitation Contribution (+/-): 10.9585 % / 70.9816 %
|
||
|
||
||T1||/||T2|| : 0.4695
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | -0.129791 |
|
||
| 7 1 | 1 1 | 1 | | 0.388727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.304148 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.576396 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.558472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9511
|
||
|
||
|
||
Printed all single excitations greater than 0.084994
|
||
|
||
|
||
Printed all double excitations greater than 0.181041
|
||
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= 0.524605
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.131104 3.567518
|
||
2 0.300546 8.178275
|
||
3 0.529771 14.415796
|
||
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= 0.529771
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130929 3.562765
|
||
2 0.300369 8.173446
|
||
3 0.529459 14.407314
|
||
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= 0.529459
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130940 3.563045
|
||
2 0.300379 8.173727
|
||
3 0.529478 14.407822
|
||
|
||
Converged root to diff. -0.000019 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.641171240627941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7811 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2051 % / 1.0138 %
|
||
|
||
||T1||/||T2|| : 9.0024
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.985344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025941 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.040946 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.198777
|
||
|
||
|
||
Printed all double excitations greater than 0.022080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1737 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0102 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1207 % / 0.8692 %
|
||
|
||
||T1||/||T2|| : 10.0013
|
||
|
||
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 | 20 | | 0.967331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.024808 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.028433 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.022730 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.020162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
|
||
Printed all single excitations greater than 0.199008
|
||
|
||
|
||
Printed all double excitations greater than 0.019898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4078 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.1312 %
|
||
|
||
Double Excitation Contribution (+/-): 10.4079 % / 69.4608 %
|
||
|
||
||T1||/||T2|| : 0.5020
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | -0.130509 |
|
||
| 7 1 | 1 1 | 1 | | 0.414545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.296450 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.563558 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.559780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
|
||
Printed all single excitations greater than 0.089736
|
||
|
||
|
||
Printed all double excitations greater than 0.178739
|
||
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= 0.300379
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.137378 3.738242
|
||
2 0.307094 8.356465
|
||
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= 0.307094
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.137222 3.734007
|
||
2 0.306930 8.351984
|
||
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= 0.306930
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.137226 3.734108
|
||
2 0.306934 8.352090
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.863715321699900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7687 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2004 % / 1.0310 %
|
||
|
||
||T1||/||T2|| : 8.9562
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.984930 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025303 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.041871 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.198765
|
||
|
||
|
||
Printed all double excitations greater than 0.022193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0200 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1195 % / 0.8605 %
|
||
|
||
||T1||/||T2|| : 10.0519
|
||
|
||
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 | 20 | | 0.966584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.024357 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.027819 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.022314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.199018
|
||
|
||
|
||
Printed all double excitations greater than 0.019799
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.137226
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140770 3.830533
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.140770
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140706 3.828818
|
||
|
||
Converged root to diff. 0.000063 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.029942509098447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7653 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1974 % / 1.0374 %
|
||
|
||
||T1||/||T2|| : 8.9436
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.984704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024930 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.042233 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025999 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.022906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.198761
|
||
|
||
|
||
Printed all double excitations greater than 0.022224
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.814477
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1014054517 2.7593827072
|
||
2 0.1249955827 3.4013028258
|
||
3 0.7413672620 20.1736294061
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.069243534376426
|
||
@@ 8 2 -109.045653403362792
|
||
@@ 8 3 -108.429281724107241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8221 %
|
||
|
||
Double Excitation Contribution : 2.1779 %
|
||
|
||
||T1||/||T2|| : 6.7019
|
||
|
||
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 | 15 | | -0.696940 |
|
||
| 7 2 | 1 1 | 7 | | 0.696940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008373 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008373 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.007706 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.008525 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.007706 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.008525 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.010673 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.006023 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.010673 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.006023 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012783 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.015679 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.006090 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009437 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.013939 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.011408 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009437 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014310 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.013807 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012898 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012898 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.013807 |
|
||
| 5 2 1 3 | 14 7 2 1 | 28 20 | 1111 | 0.006066 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012783 |
|
||
| 6 2 2 3 | 7 7 1 1 | 35 20 | 1118 | -0.006066 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.013939 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.011408 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009437 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.015679 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.006090 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009437 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014310 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006502 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006502 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014730 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023906 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.008110 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.008753 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008267 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023906 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008267 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | -0.006578 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007361 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.006241 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007839 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.008110 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.009728 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.009728 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006774 |
|
||
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.007307 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025116 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | 0.007307 |
|
||
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008673 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006774 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025116 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008673 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008624 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007028 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014730 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.008110 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.008110 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.008753 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023906 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008267 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023906 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008267 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.006241 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007839 |
|
||
| 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | 0.006578 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007361 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006774 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | 0.007307 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006774 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.009728 |
|
||
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008673 |
|
||
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.007307 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.009729 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025116 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025116 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008673 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008624 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007028 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012783 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.007860 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009437 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007348 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017416 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009437 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006385 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018325 |
|
||
| 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | -0.006306 |
|
||
| 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | -0.006170 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.017802 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.006805 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014310 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.006219 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010426 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008292 |
|
||
| 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | -0.006726 |
|
||
| 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | -0.006109 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.005972 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.008879 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012783 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009437 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007348 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.007860 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009437 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.017802 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.006805 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014310 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.006219 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010426 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008292 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.005972 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.008879 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018325 |
|
||
| 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | 0.006306 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017416 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006385 |
|
||
| 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | 0.006726 |
|
||
| 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | 0.006109 |
|
||
| 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | 0.006170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
Printed all single excitations greater than 0.197810
|
||
|
||
Printed all double excitations greater than 0.005903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4013 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4261 %
|
||
|
||
Double Excitation Contribution : 3.5739 %
|
||
|
||
||T1||/||T2|| : 5.1943
|
||
|
||
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 | 15 | | 0.692565 |
|
||
| 7 2 | 1 1 | 7 | | 0.692565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.043548 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.071922 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.043548 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.071922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.196394
|
||
|
||
Printed all double excitations greater than 0.037809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8618 %
|
||
|
||
Double Excitation Contribution : 99.1382 %
|
||
|
||
||T1||/||T2|| : 0.0932
|
||
|
||
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 | 15 | | -0.037462 |
|
||
| 7 2 | 1 1 | 7 | | -0.037462 |
|
||
| 8 1 | 1 2 | 4 | | -0.071746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.675937 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.675929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
Printed all single excitations greater than 0.018566
|
||
|
||
Printed all double excitations greater than 0.199136
|
||
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= 0.741367
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.110512 3.007190
|
||
2 0.133342 3.628418
|
||
3 0.751083 20.438017
|
||
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= 0.751083
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.109407 2.977125
|
||
2 0.132324 3.600711
|
||
3 0.749874 20.405112
|
||
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= 0.749874
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.109545 2.980871
|
||
2 0.132450 3.604145
|
||
3 0.750026 20.409240
|
||
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= 0.750026
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.109528 2.980419
|
||
2 0.132435 3.603727
|
||
3 0.750007 20.408723
|
||
|
||
Converged root to diff. 0.000019 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.420642202280234
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7731 %
|
||
|
||
Double Excitation Contribution : 2.2269 %
|
||
|
||
||T1||/||T2|| : 6.6261
|
||
|
||
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 | 15 | | -0.696627 |
|
||
| 7 2 | 1 1 | 7 | | 0.696627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008447 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008447 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.008104 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.008774 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.008104 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.008774 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.010775 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.006090 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.010775 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.006090 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012814 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.017920 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.007392 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009361 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.015778 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.012582 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009361 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014341 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014008 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013031 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013031 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014008 |
|
||
| 5 2 1 3 | 14 7 2 1 | 28 20 | 1111 | 0.006061 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012814 |
|
||
| 6 2 2 3 | 7 7 1 1 | 35 20 | 1118 | -0.006061 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.015778 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.012582 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009361 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.017920 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.007392 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009361 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014341 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006540 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006540 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014779 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023961 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.008160 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.008777 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008280 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023961 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008280 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | -0.006506 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007373 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.006261 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007783 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.008160 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.009873 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.009873 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006789 |
|
||
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.007299 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025169 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | 0.007299 |
|
||
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008689 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006789 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025169 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008689 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008647 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007056 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014779 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.008160 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.008160 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.008777 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023961 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008280 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023961 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008280 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.006261 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007783 |
|
||
| 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | 0.006506 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007373 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006789 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | 0.007299 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006789 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.009873 |
|
||
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008689 |
|
||
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.007299 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.009873 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025169 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025169 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008689 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008647 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007056 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012814 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.009030 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009361 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007350 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017499 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009361 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006366 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018476 |
|
||
| 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | -0.006287 |
|
||
| 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | -0.006160 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.016955 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.006590 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014341 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.006206 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010413 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008309 |
|
||
| 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | -0.006711 |
|
||
| 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | -0.006140 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.005977 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.008906 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012814 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009361 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007350 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.009030 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009361 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.016955 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.006590 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014341 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.006206 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010413 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008309 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.005977 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.008906 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018476 |
|
||
| 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | 0.006287 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017499 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006366 |
|
||
| 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | 0.006711 |
|
||
| 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | 0.006140 |
|
||
| 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | 0.006160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
Printed all single excitations greater than 0.197761
|
||
|
||
Printed all double excitations greater than 0.005969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3609 %
|
||
|
||
Double Excitation Contribution : 3.6391 %
|
||
|
||
||T1||/||T2|| : 5.1458
|
||
|
||
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 | 15 | | 0.692203 |
|
||
| 7 2 | 1 1 | 7 | | 0.692203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.043609 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.071727 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.043609 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.071727 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.196327
|
||
|
||
Printed all double excitations greater than 0.038153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8484 %
|
||
|
||
Double Excitation Contribution : 99.1516 %
|
||
|
||
||T1||/||T2|| : 0.0925
|
||
|
||
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 | 15 | | -0.036020 |
|
||
| 7 2 | 1 1 | 7 | | -0.036020 |
|
||
| 8 1 | 1 2 | 4 | | -0.072786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.673155 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.673153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
Printed all single excitations greater than 0.018422
|
||
|
||
Printed all double excitations greater than 0.199150
|
||
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= 0.132435
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149036 4.055484
|
||
2 0.169758 4.619340
|
||
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= 0.169758
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147636 4.017381
|
||
2 0.168403 4.582470
|
||
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= 0.168403
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147686 4.018737
|
||
2 0.168451 4.583783
|
||
|
||
Converged root to diff. -0.000048 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.002198050566619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4455 %
|
||
|
||
Double Excitation Contribution : 2.5545 %
|
||
|
||
||T1||/||T2|| : 6.1763
|
||
|
||
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 | 15 | | -0.694669 |
|
||
| 7 2 | 1 1 | 7 | | 0.694669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008926 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008926 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.010120 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.009972 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.010120 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.009972 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.011341 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.006464 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.011341 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.006464 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012898 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.027781 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.012924 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009070 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.023799 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.017561 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007227 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009070 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014413 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014893 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013563 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013563 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014893 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012898 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.023799 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.017561 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007227 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009070 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.027781 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.012924 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009070 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014413 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006795 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006795 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014968 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.024122 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.008359 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.008872 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008327 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.024122 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008327 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007374 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007435 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.008359 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.010503 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.010503 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006848 |
|
||
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.007228 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025313 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | 0.007228 |
|
||
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008748 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006848 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025313 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008748 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008727 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007183 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014968 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.008359 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.008359 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.008872 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.024122 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008327 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.024122 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008327 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007435 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007374 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006848 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | 0.007228 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006848 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.010503 |
|
||
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008748 |
|
||
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.007228 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.010503 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025313 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025313 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008748 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008727 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007183 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012898 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.007857 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.014137 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009070 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007331 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017662 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.011838 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009500 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009070 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018992 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.012548 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014413 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010271 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008324 |
|
||
| 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | -0.006607 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.009018 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012898 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.011838 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009500 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009070 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007331 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.007857 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.014137 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009070 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.012548 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014413 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010271 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008324 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.009018 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018992 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017662 |
|
||
| 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | 0.006607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
Printed all single excitations greater than 0.197429
|
||
|
||
Printed all double excitations greater than 0.006393
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9882 %
|
||
|
||
Double Excitation Contribution : 4.0118 %
|
||
|
||
||T1||/||T2|| : 4.8915
|
||
|
||
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 | 15 | | 0.690110 |
|
||
| 7 2 | 1 1 | 7 | | 0.690110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.042976 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.069776 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.042976 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.069776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.195947
|
||
|
||
Printed all double excitations greater than 0.040059
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.147686
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148473 4.040150
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.148473
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148445 4.039384
|
||
|
||
Converged root to diff. 0.000028 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.022204342299219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0394 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4372 %
|
||
|
||
Double Excitation Contribution : 2.5628 %
|
||
|
||
||T1||/||T2|| : 6.1660
|
||
|
||
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 | 15 | | -0.694621 |
|
||
| 7 2 | 1 1 | 7 | | 0.694621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008937 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008937 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.010166 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.010000 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.010166 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.010000 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.011354 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.006472 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.011354 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.006472 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012898 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.027971 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.013036 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009064 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.023956 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.017661 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007273 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009064 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014413 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014905 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013569 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013569 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014905 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012898 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.023956 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.017661 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007273 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009064 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.027971 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.013036 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009064 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014413 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006802 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006802 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014971 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.024123 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.008363 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.008874 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008327 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.024123 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008327 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007372 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007430 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.008363 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.010512 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.010512 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006849 |
|
||
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.007226 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025314 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | 0.007226 |
|
||
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008749 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006849 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025314 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008749 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008731 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007184 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014971 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.008363 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.008363 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.008874 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.024123 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008327 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.024123 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008327 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007430 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007372 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006849 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | 0.007226 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006849 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.010512 |
|
||
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008749 |
|
||
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.007226 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.010512 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025314 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025314 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008749 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008731 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007184 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012898 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.008038 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.014243 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009064 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007330 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017659 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.012052 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009619 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009064 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018995 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.012456 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014413 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010267 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008322 |
|
||
| 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | -0.006604 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.009021 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012898 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.012052 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009619 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009064 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007330 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.008038 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.014243 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009064 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.012456 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014413 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010267 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008322 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.009021 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018995 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017659 |
|
||
| 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | 0.006604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
Printed all single excitations greater than 0.197421
|
||
|
||
Printed all double excitations greater than 0.006404
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
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= 0.728439
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0829015397 2.2558656481
|
||
2 0.1126676682 3.0658432087
|
||
3 0.6102852443 16.6067062613
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.087747446388434
|
||
@@ 8 2 -109.057981317831178
|
||
@@ 8 3 -108.560363741740346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3716 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1068 % / 0.5216 %
|
||
|
||
||T1||/||T2|| : 12.5752
|
||
|
||
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 | 15 | | 0.700452 |
|
||
| 7 2 | 1 1 | 7 | | 0.700452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004807 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004807 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.006165 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005388 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.006165 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005388 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006372 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.003504 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006372 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.003504 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.004237 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.003538 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.012261 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.005760 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003759 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007302 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007302 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003759 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007043 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.012261 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003802 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.005760 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.004237 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.003538 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003706 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003706 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007549 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012496 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003826 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003621 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004349 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004263 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003894 |
|
||
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.005681 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004038 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003583 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003445 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003780 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.003918 |
|
||
| 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003241 |
|
||
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003694 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.003378 |
|
||
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006034 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005121 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.007004 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015208 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003866 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003496 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003500 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012747 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004187 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | -0.003701 |
|
||
| 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.003497 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003315 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005655 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004072 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004373 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004440 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003431 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007549 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003894 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.003918 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004349 |
|
||
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.005681 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012496 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004263 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003445 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003780 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004038 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003583 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003826 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003621 |
|
||
| 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003241 |
|
||
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006034 |
|
||
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003694 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.003378 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003500 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | 0.003701 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003315 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005121 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004072 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.007004 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015208 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003496 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004187 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005655 |
|
||
| 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.003497 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012747 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004373 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003866 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004440 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003431 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005867 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006616 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.005369 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003774 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005478 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004884 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009253 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.006379 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.003252 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007358 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.003206 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004398 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005350 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004288 |
|
||
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003467 |
|
||
| 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003236 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.004601 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005867 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006616 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007043 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003802 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004884 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003774 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.005369 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.006379 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.003252 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007358 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.003206 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004398 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005350 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004288 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.004601 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009253 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005478 |
|
||
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003467 |
|
||
| 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.199371
|
||
|
||
|
||
Printed all double excitations greater than 0.003171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8915 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1232 % / 0.9853 %
|
||
|
||
||T1||/||T2|| : 9.4452
|
||
|
||
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 | 15 | | 0.700074 |
|
||
| 7 2 | 1 1 | 7 | | -0.700074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.023600 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.036692 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.023600 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.036692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.198888
|
||
|
||
|
||
Printed all double excitations greater than 0.021057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7919 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6988 % / 97.5093 %
|
||
|
||
||T1||/||T2|| : 0.1351
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.038236 |
|
||
| 8 1 | 1 2 | 4 | | -0.121030 |
|
||
| 8 1 | 3 2 | 6 | | -0.028268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.683162 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.683162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.026773
|
||
|
||
|
||
Printed all double excitations greater than 0.198200
|
||
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= 0.610285
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.090156 2.453283
|
||
2 0.120204 3.270916
|
||
3 0.617051 16.790808
|
||
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= 0.617051
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.089800 2.443596
|
||
2 0.119829 3.260710
|
||
3 0.616685 16.780855
|
||
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= 0.616685
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.089820 2.444115
|
||
2 0.119849 3.261250
|
||
3 0.616704 16.781383
|
||
|
||
Converged root to diff. -0.000019 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.553944486908364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3665 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1044 % / 0.5291 %
|
||
|
||
||T1||/||T2|| : 12.5245
|
||
|
||
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 | 15 | | 0.700253 |
|
||
| 7 2 | 1 1 | 7 | | 0.700253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004868 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004868 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.006363 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005502 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.006363 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005502 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006430 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.003540 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006430 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.003540 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.004920 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.003959 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.012855 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006129 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003814 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007330 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007330 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003814 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006726 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.012855 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003692 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006129 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.004920 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.003959 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003736 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003736 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007567 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012498 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003858 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003626 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004356 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004266 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003895 |
|
||
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.005686 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004047 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003583 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003450 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003748 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.003929 |
|
||
| 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003356 |
|
||
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003708 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.003393 |
|
||
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006127 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005177 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006484 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015213 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003874 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003309 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003510 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012744 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004191 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | -0.003694 |
|
||
| 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.003500 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003320 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005657 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004074 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004377 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004451 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003444 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007567 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003895 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.003929 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004356 |
|
||
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.005686 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012498 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004266 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003450 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003748 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004047 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003583 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003858 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003626 |
|
||
| 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003356 |
|
||
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006127 |
|
||
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003708 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.003393 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003510 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | 0.003694 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003320 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005177 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004074 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006484 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015213 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003309 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004191 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005657 |
|
||
| 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.003500 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012744 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004377 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003874 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004451 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003444 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005873 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006624 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004650 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003771 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005484 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.003374 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004865 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009249 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005951 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007361 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.003192 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004379 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005333 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004283 |
|
||
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003459 |
|
||
| 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003238 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.004611 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005873 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006624 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006726 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.003374 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003692 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004865 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003771 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004650 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005951 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007361 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.003192 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004379 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005333 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004283 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.004611 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009249 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005484 |
|
||
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003459 |
|
||
| 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003238 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199366
|
||
|
||
|
||
Printed all double excitations greater than 0.003184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2613 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8902 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1210 % / 0.9889 %
|
||
|
||
||T1||/||T2|| : 9.4394
|
||
|
||
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 | 15 | | 0.699903 |
|
||
| 7 2 | 1 1 | 7 | | -0.699903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.023274 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.036371 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.023274 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.036371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198887
|
||
|
||
|
||
Printed all double excitations greater than 0.021070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8429 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6975 % / 97.4596 %
|
||
|
||
||T1||/||T2|| : 0.1370
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.039170 |
|
||
| 8 1 | 1 2 | 4 | | -0.122619 |
|
||
| 8 1 | 3 2 | 6 | | -0.028416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.682692 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.682691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.027151
|
||
|
||
|
||
Printed all double excitations greater than 0.198148
|
||
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= 0.119849
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.107500 2.925237
|
||
2 0.138830 3.777754
|
||
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= 0.138830
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.107050 2.912973
|
||
2 0.138330 3.764140
|
||
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= 0.138330
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.107062 2.913294
|
||
2 0.138342 3.764487
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.032306634578447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3531 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0989 % / 0.5481 %
|
||
|
||
||T1||/||T2|| : 12.3925
|
||
|
||
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 | 15 | | 0.699696 |
|
||
| 7 2 | 1 1 | 7 | | 0.699696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.005055 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.005055 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.006861 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005785 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.006861 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005785 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006587 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.003642 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006587 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.003642 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006494 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004925 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.014167 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006956 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003264 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003933 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007352 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007352 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003933 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005897 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.014167 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003417 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006956 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003264 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006494 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004925 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003828 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003828 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007601 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012459 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003913 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003607 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004366 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004269 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003876 |
|
||
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.005690 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004059 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003570 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003449 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003649 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.003941 |
|
||
| 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003656 |
|
||
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003752 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.003437 |
|
||
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006352 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005290 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005130 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015114 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003868 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003530 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012689 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004196 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | -0.003666 |
|
||
| 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.003501 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003328 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005645 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004071 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004380 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004470 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003471 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007601 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003876 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.003941 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004366 |
|
||
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.005690 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012459 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004269 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003449 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003649 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004059 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003570 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003913 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003607 |
|
||
| 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003656 |
|
||
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006352 |
|
||
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003752 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.003437 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003530 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | 0.003666 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003328 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005290 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004071 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005130 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015114 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004196 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005645 |
|
||
| 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.003501 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012689 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004380 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003868 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004470 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003471 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005872 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006622 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004044 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003756 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005445 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.005128 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003839 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004830 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009158 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004839 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007347 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004310 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005265 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004246 |
|
||
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003432 |
|
||
| 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003221 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.004631 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005872 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006622 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005897 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.005128 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003417 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003839 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004830 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003756 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004044 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004839 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007347 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004310 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005265 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004246 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.004631 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009158 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005445 |
|
||
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003432 |
|
||
| 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.199352
|
||
|
||
|
||
Printed all double excitations greater than 0.003217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8926 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1156 % / 0.9918 %
|
||
|
||
||T1||/||T2|| : 9.4500
|
||
|
||
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 | 15 | | 0.699441 |
|
||
| 7 2 | 1 1 | 7 | | -0.699441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.022191 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.035229 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.022191 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.035229 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.198890
|
||
|
||
|
||
Printed all double excitations greater than 0.021047
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.107062
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.107802 2.933433
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.107802
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.107785 2.932976
|
||
|
||
Converged root to diff. 0.000017 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.062864086353528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3524 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0987 % / 0.5488 %
|
||
|
||
||T1||/||T2|| : 12.3866
|
||
|
||
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 | 15 | | 0.699672 |
|
||
| 7 2 | 1 1 | 7 | | 0.699672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.005063 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.005063 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.006883 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005801 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.006883 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005801 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006594 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.003648 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006594 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.003648 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006555 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004968 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.014215 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006992 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003279 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003935 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007349 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007349 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003935 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005866 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.014215 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003409 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006992 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003279 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006555 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004968 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003834 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003834 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007602 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012456 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003913 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003605 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004367 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004269 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003874 |
|
||
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.005691 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004059 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003569 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003448 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003647 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.003942 |
|
||
| 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003671 |
|
||
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003756 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.003441 |
|
||
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006364 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005291 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005078 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015104 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003865 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003531 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012686 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004196 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | -0.003665 |
|
||
| 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.003501 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003328 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005645 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004071 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004380 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004472 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003472 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007602 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003874 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.003942 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004367 |
|
||
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.005691 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012456 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004269 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003448 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003647 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004059 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003569 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003913 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003605 |
|
||
| 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003671 |
|
||
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006364 |
|
||
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003756 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.003441 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003531 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | 0.003665 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003328 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005291 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004071 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005078 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015104 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004196 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005645 |
|
||
| 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.003501 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012686 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004380 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003865 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004472 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003472 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005871 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006621 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004085 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003756 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005439 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.005196 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003879 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004830 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009148 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004798 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007346 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004306 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005261 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004243 |
|
||
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003430 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.004632 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005871 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006621 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005866 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.005196 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003409 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003879 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004830 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003756 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004085 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004798 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007346 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004306 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005261 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004243 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.004632 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009148 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005439 |
|
||
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.199351
|
||
|
||
|
||
Printed all double excitations greater than 0.003219
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.6323949182
|
||
Total MP2 energy: -109.2194203603
|
||
Total CC2 energy: -109.2640420901
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6271945 | 17.06683 | 137653.276 | 87.79 |
|
||
| ^1Ag | 2 | 0.6284505 | 17.10101 | 137928.947 | 90.76 |
|
||
| ^1Ag | 3 | 0.7148418 | 19.45184 | 156889.642 | 64.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5729332 | 15.59031 | 125744.304 | 95.62 |
|
||
| ^3Ag | 2 | 0.6120085 | 16.65360 | 134320.340 | 97.01 |
|
||
| ^3Ag | 3 | 0.7171804 | 19.51547 | 157402.902 | 92.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4564113 | 12.41958 | 100170.695 | 79.26 |
|
||
| ^1B3u | 2 | 0.6599577 | 17.95836 | 144843.972 | 94.93 |
|
||
| ^1B3u | 3 | 0.7407070 | 20.15566 | 162566.401 | 88.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3934602 | 10.70660 | 86354.537 | 95.44 |
|
||
| ^3B3u | 2 | 0.6373716 | 17.34376 | 139886.898 | 98.46 |
|
||
| ^3B3u | 3 | 0.7255117 | 19.74218 | 159231.406 | 94.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4564114 | 12.41959 | 100170.715 | 79.26 |
|
||
| ^1B2u | 2 | 0.6599576 | 17.95836 | 144843.954 | 94.93 |
|
||
| ^1B2u | 3 | 0.7407056 | 20.15562 | 162566.087 | 88.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3934609 | 10.70662 | 86354.680 | 95.44 |
|
||
| ^3B2u | 2 | 0.6373710 | 17.34375 | 139886.763 | 98.46 |
|
||
| ^3B2u | 3 | 0.7255093 | 19.74211 | 159230.889 | 94.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7258313 | 19.75087 | 159301.553 | 65.19 |
|
||
| ^1B1g | 2 | 0.7343633 | 19.98304 | 161174.106 | 66.73 |
|
||
| ^1B1g | 3 | 0.9031233 | 24.57523 | 198212.650 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7281591 | 19.81422 | 159812.440 | 90.34 |
|
||
| ^3B1g | 2 | 0.7334313 | 19.95768 | 160969.556 | 88.19 |
|
||
| ^3B1g | 3 | 0.9035536 | 24.58694 | 198307.092 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2739142 | 7.45359 | 60117.228 | 96.91 |
|
||
| ^1B1u | 2 | 0.3554163 | 9.67137 | 78004.870 | 95.96 |
|
||
| ^1B1u | 3 | 0.5236950 | 14.25047 | 114937.768 | 93.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1540419 | 4.19169 | 33808.294 | 99.31 |
|
||
| ^3B1u | 2 | 0.2014369 | 5.48138 | 44210.281 | 99.27 |
|
||
| ^3B1u | 3 | 0.3694586 | 10.05348 | 81086.785 | 98.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2375419 | 6.46384 | 52134.421 | 93.76 |
|
||
| ^1B2g | 2 | 0.4488483 | 12.21378 | 98510.814 | 97.20 |
|
||
| ^1B2g | 3 | 0.6938083 | 18.87948 | 152273.310 | 81.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2022773 | 5.50425 | 44394.740 | 98.28 |
|
||
| ^3B2g | 2 | 0.4032224 | 10.97224 | 88497.085 | 99.22 |
|
||
| ^3B2g | 3 | 0.6780747 | 18.45135 | 148820.202 | 96.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2375419 | 6.46384 | 52134.421 | 93.76 |
|
||
| ^1B3g | 2 | 0.4488483 | 12.21378 | 98510.814 | 97.20 |
|
||
| ^1B3g | 3 | 0.6938083 | 18.87948 | 152273.310 | 81.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2022773 | 5.50425 | 44394.740 | 98.28 |
|
||
| ^3B3g | 2 | 0.4032224 | 10.97224 | 88497.085 | 99.22 |
|
||
| ^3B3g | 3 | 0.6780747 | 18.45135 | 148820.202 | 96.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2440667 | 6.64139 | 53566.456 | 97.46 |
|
||
| ^1Au | 2 | 0.2739144 | 7.45359 | 60117.253 | 96.91 |
|
||
| ^1Au | 3 | 0.8763336 | 23.84625 | 192332.984 | 91.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2014358 | 5.48135 | 44210.055 | 99.27 |
|
||
| ^3Au | 2 | 0.2406593 | 6.54867 | 52818.611 | 99.05 |
|
||
| ^3Au | 3 | 0.8720010 | 23.72836 | 191382.105 | 97.64 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.6368476098
|
||
2 ^1Ag -108.6355915597
|
||
3 ^1Ag -108.5492002751
|
||
1 ^3Ag -108.6911088785
|
||
2 ^3Ag -108.6520335829
|
||
3 ^3Ag -108.5468616927
|
||
1 ^1B3u -108.8076308188
|
||
2 ^1B3u -108.6040843867
|
||
3 ^1B3u -108.5233350602
|
||
1 ^3B3u -108.8705818638
|
||
2 ^3B3u -108.6266704791
|
||
3 ^3B3u -108.5385304167
|
||
1 ^1B2u -108.8076307242
|
||
2 ^1B2u -108.6040844684
|
||
3 ^1B2u -108.5233364889
|
||
1 ^3B2u -108.8705812158
|
||
2 ^3B2u -108.6266710967
|
||
3 ^3B2u -108.5385327688
|
||
1 ^1B1g -108.5382108012
|
||
2 ^1B1g -108.5296788224
|
||
3 ^1B1g -108.3609187951
|
||
1 ^3B1g -108.5358830280
|
||
2 ^3B1g -108.5306108228
|
||
3 ^3B1g -108.3604884885
|
||
1 ^1B1u -108.9901278440
|
||
2 ^1B1u -108.9086257497
|
||
3 ^1B1u -108.7403470812
|
||
1 ^3B1u -109.1100001682
|
||
2 ^3B1u -109.0626052259
|
||
3 ^3B1u -108.8945835104
|
||
1 ^1B2g -109.0265001884
|
||
2 ^1B2g -108.8151937927
|
||
3 ^1B2g -108.5702338355
|
||
1 ^3B2g -109.0617647704
|
||
2 ^3B2g -108.8608196986
|
||
3 ^3B2g -108.5859673507
|
||
1 ^1B3g -109.0265001884
|
||
2 ^1B3g -108.8151937927
|
||
3 ^1B3g -108.5702338355
|
||
1 ^3B3g -109.0617647704
|
||
2 ^3B3g -108.8608196986
|
||
3 ^3B3g -108.5859673507
|
||
1 ^1Au -109.0199753541
|
||
2 ^1Au -108.9901277285
|
||
3 ^1Au -108.3877085246
|
||
1 ^3Au -109.0626062552
|
||
2 ^3Au -109.0233827903
|
||
3 ^3Au -108.3920410492
|
||
|
||
|
||
Total SCF energy: -108.6323949182
|
||
Total RSTAR energy: -109.2640420901
|
||
Total CCSD energy: -109.1181520855
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.2833897 | 7.71143 | 62196.856 | 0.95 |
|
||
| ^1Ag | 2 | 0.3453629 | 9.39780 | 75798.386 | 0.03 |
|
||
| ^1Ag | 3 | 0.4193805 | 11.41192 | 92043.370 | 6.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.4736285 | 12.88809 | 103949.447 | 8.42 |
|
||
| ^3Ag | 2 | 0.5121764 | 13.93703 | 112409.715 | 24.85 |
|
||
| ^3Ag | 3 | 0.5811804 | 15.81472 | 127554.347 | 93.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3721716 | 10.12730 | 81682.222 | 26.44 |
|
||
| ^1B3u | 2 | 0.4296249 | 11.69069 | 94291.755 | 0.04 |
|
||
| ^1B3u | 3 | 0.4747563 | 12.91878 | 104196.961 | 19.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3514751 | 9.56412 | 77139.873 | 2.71 |
|
||
| ^3B3u | 2 | 0.3683775 | 10.02406 | 80849.512 | 85.93 |
|
||
| ^3B3u | 3 | 0.4227232 | 11.50288 | 92777.021 | 52.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3721716 | 10.12730 | 81682.219 | 26.44 |
|
||
| ^1B2u | 2 | 0.4296248 | 11.69069 | 94291.753 | 0.04 |
|
||
| ^1B2u | 3 | 0.4747563 | 12.91878 | 104196.967 | 19.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3514751 | 9.56412 | 77139.872 | 2.71 |
|
||
| ^3B2u | 2 | 0.3683775 | 10.02406 | 80849.512 | 85.93 |
|
||
| ^3B2u | 3 | 0.4227232 | 11.50288 | 92777.024 | 52.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.3453626 | 9.39780 | 75798.338 | 0.02 |
|
||
| ^1B1g | 2 | 0.4193789 | 11.41188 | 92043.032 | 3.63 |
|
||
| ^1B1g | 3 | 0.4235048 | 11.52415 | 92948.559 | 0.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.2819843 | 7.67318 | 61888.390 | 0.21 |
|
||
| ^3B1g | 2 | 0.3420810 | 9.30850 | 75078.094 | 0.74 |
|
||
| ^3B1g | 3 | 0.4414652 | 12.01288 | 96890.408 | 8.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.1930676 | 5.25364 | 42373.437 | 95.12 |
|
||
| ^1B1u | 2 | 0.3086654 | 8.39921 | 67744.225 | 95.40 |
|
||
| ^1B1u | 3 | 0.5789254 | 15.75336 | 127059.434 | 92.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0446664 | 1.21544 | 9803.150 | 99.43 |
|
||
| ^3B1u | 2 | 0.1147922 | 3.12365 | 25193.966 | 99.31 |
|
||
| ^3B1u | 3 | 0.3188531 | 8.67643 | 69980.162 | 98.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1928208 | 5.24692 | 42319.268 | 94.54 |
|
||
| ^1B2g | 2 | 0.3703113 | 10.07668 | 81273.932 | 95.92 |
|
||
| ^1B2g | 3 | 0.5951370 | 16.19450 | 130617.481 | 53.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1486103 | 4.04389 | 32616.195 | 98.81 |
|
||
| ^3B2g | 2 | 0.3217635 | 8.75563 | 70618.931 | 99.07 |
|
||
| ^3B2g | 3 | 0.6049723 | 16.46213 | 132776.064 | 83.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1928208 | 5.24692 | 42319.268 | 94.54 |
|
||
| ^1B3g | 2 | 0.3703113 | 10.07668 | 81273.932 | 95.92 |
|
||
| ^1B3g | 3 | 0.5951370 | 16.19450 | 130617.481 | 53.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1486103 | 4.04389 | 32616.195 | 98.81 |
|
||
| ^3B3g | 2 | 0.3217635 | 8.75563 | 70618.931 | 99.07 |
|
||
| ^3B3g | 3 | 0.6049723 | 16.46213 | 132776.064 | 83.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1700631 | 4.62765 | 37324.531 | 96.68 |
|
||
| ^1Au | 2 | 0.1930676 | 5.25364 | 42373.445 | 95.12 |
|
||
| ^1Au | 3 | 0.8144766 | 22.16304 | 178756.959 | 78.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1147920 | 3.12365 | 25193.926 | 99.31 |
|
||
| ^3Au | 2 | 0.1541914 | 4.19576 | 33841.105 | 98.89 |
|
||
| ^3Au | 3 | 0.7284385 | 19.82182 | 159873.773 | 3.46 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8347623536
|
||
2 ^1Ag -108.7727892244
|
||
3 ^1Ag -108.6987716316
|
||
1 ^3Ag -108.6445235533
|
||
2 ^3Ag -108.6059757342
|
||
3 ^3Ag -108.5369717102
|
||
1 ^1B3u -108.7459804954
|
||
2 ^1B3u -108.6885272349
|
||
3 ^1B3u -108.6433957953
|
||
1 ^3B3u -108.7666769615
|
||
2 ^3B3u -108.7497746006
|
||
3 ^3B3u -108.6954288684
|
||
1 ^1B2u -108.7459805060
|
||
2 ^1B2u -108.6885272437
|
||
3 ^1B2u -108.6433957654
|
||
1 ^3B2u -108.7666769629
|
||
2 ^3B2u -108.7497745986
|
||
3 ^3B2u -108.6954288554
|
||
1 ^1B1g -108.7727894420
|
||
2 ^1B1g -108.6987731686
|
||
3 ^1B1g -108.6946472845
|
||
1 ^3B1g -108.8361678305
|
||
2 ^3B1g -108.7760711166
|
||
3 ^3B1g -108.6766868993
|
||
1 ^1B1u -108.9250844979
|
||
2 ^1B1u -108.8094866822
|
||
3 ^1B1u -108.5392267032
|
||
1 ^3B1u -109.0734856476
|
||
2 ^3B1u -109.0033599312
|
||
3 ^3B1u -108.7992990038
|
||
1 ^1B2g -108.9253313098
|
||
2 ^1B2g -108.7478408004
|
||
3 ^1B2g -108.5230150474
|
||
1 ^3B2g -108.9695417672
|
||
2 ^3B2g -108.7963885567
|
||
3 ^3B2g -108.5131798202
|
||
1 ^1B3g -108.9253313098
|
||
2 ^1B3g -108.7478408004
|
||
3 ^1B3g -108.5230150474
|
||
1 ^3B3g -108.9695417672
|
||
2 ^3B3g -108.7963885567
|
||
3 ^3B3g -108.5131798202
|
||
1 ^1Au -108.9480890064
|
||
2 ^1Au -108.9250844628
|
||
3 ^1Au -108.3036754435
|
||
1 ^3Au -109.0033601091
|
||
2 ^3Au -108.9639606640
|
||
3 ^3Au -108.3897135723
|
||
|
||
|
||
Total SCF energy: -108.6323949182
|
||
Total RSTAR energy: -109.1181520855
|
||
Total CC3 energy: -109.1706489861
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.2200365 | 5.98750 | 48292.425 | 0.71 |
|
||
| ^1Ag | 2 | 0.2896968 | 7.88305 | 63581.095 | 0.02 |
|
||
| ^1Ag | 3 | 0.3469892 | 9.44206 | 76155.325 | 0.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.3896715 | 10.60350 | 85522.997 | 3.38 |
|
||
| ^3Ag | 2 | 0.4259183 | 11.58983 | 93478.270 | 8.27 |
|
||
| ^3Ag | 3 | 0.5632573 | 15.32701 | 123620.688 | 85.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2963356 | 8.06370 | 65038.155 | 10.41 |
|
||
| ^1B3u | 2 | 0.3489952 | 9.49664 | 76595.596 | 0.04 |
|
||
| ^1B3u | 3 | 0.3934354 | 10.70592 | 86349.095 | 2.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2678152 | 7.28762 | 58778.646 | 2.35 |
|
||
| ^3B3u | 2 | 0.3040856 | 8.27459 | 66739.067 | 27.35 |
|
||
| ^3B3u | 3 | 0.3244251 | 8.82805 | 71203.070 | 0.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2963356 | 8.06370 | 65038.155 | 10.41 |
|
||
| ^1B2u | 2 | 0.3489952 | 9.49664 | 76595.596 | 0.04 |
|
||
| ^1B2u | 3 | 0.3934354 | 10.70592 | 86349.095 | 2.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2678152 | 7.28762 | 58778.645 | 2.35 |
|
||
| ^3B2u | 2 | 0.3040849 | 8.27457 | 66738.926 | 27.35 |
|
||
| ^3B2u | 3 | 0.3244289 | 8.82816 | 71203.917 | 0.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.2896967 | 7.88305 | 63581.072 | 0.02 |
|
||
| ^1B1g | 2 | 0.3469862 | 9.44198 | 76154.670 | 0.36 |
|
||
| ^1B1g | 3 | 0.3576729 | 9.73277 | 78500.120 | 1.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.2226929 | 6.05978 | 48875.440 | 0.20 |
|
||
| ^3B1g | 2 | 0.2742700 | 7.46327 | 60195.298 | 0.57 |
|
||
| ^3B1g | 3 | 0.3719592 | 10.12153 | 81635.617 | 2.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.1684494 | 4.58374 | 36970.362 | 95.99 |
|
||
| ^1B1u | 2 | 0.2338842 | 6.36431 | 51331.651 | 96.36 |
|
||
| ^1B1u | 3 | 0.4757716 | 12.94640 | 104419.796 | 92.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0524320 | 1.42675 | 11507.491 | 99.37 |
|
||
| ^3B1u | 2 | 0.1077864 | 2.93302 | 23656.381 | 99.35 |
|
||
| ^3B1u | 3 | 0.3105823 | 8.45138 | 68164.945 | 98.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1804062 | 4.90910 | 39594.580 | 94.44 |
|
||
| ^1B2g | 2 | 0.3478325 | 9.46500 | 76340.399 | 95.70 |
|
||
| ^1B2g | 3 | 0.5303295 | 14.43100 | 116393.870 | 35.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1407065 | 3.82882 | 30881.502 | 98.77 |
|
||
| ^3B2g | 2 | 0.3069337 | 8.35209 | 67364.152 | 99.02 |
|
||
| ^3B2g | 3 | 0.5294777 | 14.40782 | 116206.932 | 20.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1804062 | 4.90910 | 39594.580 | 94.44 |
|
||
| ^1B3g | 2 | 0.3478325 | 9.46500 | 76340.399 | 95.70 |
|
||
| ^1B3g | 3 | 0.5303295 | 14.43100 | 116393.870 | 35.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1407065 | 3.82882 | 30881.502 | 98.77 |
|
||
| ^3B3g | 2 | 0.3069337 | 8.35209 | 67364.152 | 99.02 |
|
||
| ^3B3g | 3 | 0.5294777 | 14.40782 | 116206.932 | 20.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1484446 | 4.03938 | 32579.833 | 97.44 |
|
||
| ^1Au | 2 | 0.1684509 | 4.58378 | 36970.707 | 95.99 |
|
||
| ^1Au | 3 | 0.7500068 | 20.40872 | 164607.461 | 0.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1077849 | 2.93298 | 23656.051 | 99.35 |
|
||
| ^3Au | 2 | 0.1383424 | 3.76449 | 30362.636 | 98.89 |
|
||
| ^3Au | 3 | 0.6167045 | 16.78138 | 135350.991 | 1.84 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.9506125061
|
||
2 ^1Ag -108.8809521988
|
||
3 ^1Ag -108.8236597928
|
||
1 ^3Ag -108.7809775360
|
||
2 ^3Ag -108.7447306450
|
||
3 ^3Ag -108.6073916801
|
||
1 ^1B3u -108.8743133429
|
||
2 ^1B3u -108.8216537683
|
||
3 ^1B3u -108.7772135591
|
||
1 ^3B3u -108.9028337661
|
||
2 ^3B3u -108.8665634192
|
||
3 ^3B3u -108.8462239273
|
||
1 ^1B2u -108.8743133429
|
||
2 ^1B2u -108.8216537683
|
||
3 ^1B2u -108.7772135591
|
||
1 ^3B2u -108.9028337705
|
||
2 ^3B2u -108.8665640602
|
||
3 ^3B2u -108.8462200655
|
||
1 ^1B1g -108.8809523054
|
||
2 ^1B1g -108.8236627776
|
||
3 ^1B1g -108.8129761170
|
||
1 ^3B1g -108.9479560923
|
||
2 ^3B1g -108.8963790237
|
||
3 ^3B1g -108.7986897415
|
||
1 ^1B1u -109.0021996219
|
||
2 ^1B1u -108.9367647728
|
||
3 ^1B1u -108.6948773839
|
||
1 ^3B1u -109.1182169977
|
||
2 ^3B1u -109.0628625825
|
||
3 ^3B1u -108.8600666410
|
||
1 ^1B2g -108.9902428017
|
||
2 ^1B2g -108.8228165321
|
||
3 ^1B2g -108.6403194892
|
||
1 ^3B2g -109.0299425091
|
||
2 ^3B2g -108.8637153217
|
||
3 ^3B2g -108.6411712406
|
||
1 ^1B3g -108.9902428017
|
||
2 ^1B3g -108.8228165321
|
||
3 ^1B3g -108.6403194892
|
||
1 ^3B3g -109.0299425091
|
||
2 ^3B3g -108.8637153217
|
||
3 ^3B3g -108.6411712406
|
||
1 ^1Au -109.0222043423
|
||
2 ^1Au -109.0021980506
|
||
3 ^1Au -108.4206422023
|
||
1 ^3Au -109.0628640864
|
||
2 ^3Au -109.0323066346
|
||
3 ^3Au -108.5539444869
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 9231.051 2047.625
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:08:25 2019
|
||
Host name : nazare014.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 2 hours 33 minutes 52 seconds
|
||
Total wall time used in DALTON: 34 minutes 8 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:08:25 2019
|
||
Host name : nazare014.cluster
|