18121 lines
798 KiB
Plaintext
18121 lines
798 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 09:34:29 2019
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Host name : nazare020.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 3.200
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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 1.60000000 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
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
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||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
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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||
|
||
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 1.6000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6000000000
|
||
|
||
|
||
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: 1.693367 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 20.076852 0.000000 1.000000 0.000000
|
||
IC 20.076852 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 25172.22 MHz ( 0.839655 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 15.312500000000 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 0.35 seconds
|
||
Total CPU time used in HERMIT: 0.37 seconds
|
||
Total wall time used in HERMIT: 0.11 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
|
||
-15.668964 -1.148624 -0.545599
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.569603
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.569603
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.669651 -0.879286 -0.365475
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.447797
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.447797
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:34:29 2019
|
||
Host name : nazare020.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 -108.448490521 1.44D+00 -1.08D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.009911
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.548120655 2.39D-01 -9.96D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012363
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.551618273 5.97D-02 -3.50D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011949
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.552016661 1.19D-02 -3.98D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011495
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.552034438 2.06D-03 -1.78D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011499
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.552034890 5.03D-04 -4.52D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011470
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.552034915 5.83D-05 -2.49D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011474
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.552034915 7.26D-06 -4.23D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011473
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.552034915 6.31D-07 -6.35D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.552034915278 6.31D-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 -15.80980900 -1.16703583 -0.54346211 0.38471233 0.61157315
|
||
1.12183229 1.52082468 1.78997991 2.67159117 3.81211113
|
||
4.00629310 4.71315958 5.21635115 5.86496551 8.06067576
|
||
11.57024567
|
||
|
||
2 B3u -0.45094243 0.57172274 1.07935216 2.54754320 3.87896799
|
||
4.14638384 4.81241978 5.46160536
|
||
|
||
3 B2u -0.45094243 0.57172274 1.07935216 2.54754320 3.87896799
|
||
4.14638384 4.81241978 5.46160536
|
||
|
||
4 B1g 1.12183229 4.00629310 4.71315958
|
||
|
||
5 B1u -15.80930888 -0.93097273 0.15347132 0.48767871 0.77364278
|
||
1.33150510 1.88866429 1.94146643 3.57243655 4.34625028
|
||
4.83081642 4.93718306 5.64463589 7.61477768 8.72425114
|
||
11.77512427
|
||
|
||
6 B2g -0.04216757 0.64946391 1.68726848 2.75766320 4.19120180
|
||
4.62615460 5.28424355 5.71014026
|
||
|
||
7 B3g -0.04216757 0.64946391 1.68726848 2.75766320 4.19120180
|
||
4.62615460 5.28424355 5.71014026
|
||
|
||
8 Au 1.33150510 4.34625028 4.83081642
|
||
|
||
E(LUMO) : -0.04216757 au (symmetry 7)
|
||
- E(HOMO) : -0.45094243 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.40877486 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.155 0.031
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.552034915278
|
||
@ Nuclear repulsion: 15.312500000000
|
||
@ Electronic energy: -123.864534915278
|
||
|
||
@ Final gradient norm: 0.000000630663
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:34:30 2019
|
||
Host name : nazare020.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 0.7049 -0.0043 0.0027 0.0221 -0.0158 0.0000 0.0048
|
||
2 N :s -0.0099 0.6624 0.1816 -0.2392 -0.0509 0.0000 -0.0581
|
||
3 N :s 0.0025 0.0074 -0.0007 -0.5762 -0.0911 -0.0000 -0.2418
|
||
4 N :s 0.0005 -0.0598 0.0882 2.3220 0.1356 -0.0000 0.7029
|
||
5 N :pz -0.0028 -0.0981 0.6478 -0.0706 -0.0089 -0.0000 0.0949
|
||
6 N :pz 0.0019 -0.0106 -0.0014 -0.0751 1.1985 0.0000 0.6354
|
||
7 N :pz 0.0007 0.0145 -0.0137 0.1321 -1.0165 -0.0000 -0.5006
|
||
8 N :dxx 0.0008 -0.0004 0.0017 -0.0639 -0.0050 0.0082 -0.0316
|
||
9 N :dyy 0.0008 -0.0004 0.0017 -0.0639 -0.0050 -0.0082 -0.0316
|
||
10 N :dzz 0.0008 0.0034 -0.0050 -0.0638 -0.0137 0.0000 -0.0092
|
||
11 N :dxx 0.0014 -0.0012 -0.0002 -0.4150 -0.0460 -0.3421 -0.3955
|
||
12 N :dyy 0.0014 -0.0012 -0.0002 -0.4150 -0.0460 0.3421 -0.3955
|
||
13 N :dzz 0.0015 0.0103 -0.0204 -0.4282 -0.1248 0.0000 0.2171
|
||
14 N :fxxz 0.0000 0.0012 -0.0005 0.0064 -0.0767 0.0068 -0.0478
|
||
15 N :fyyz 0.0000 0.0012 -0.0005 0.0064 -0.0767 -0.0068 -0.0478
|
||
16 N :fzzz -0.0000 -0.0004 0.0009 0.0036 -0.0822 -0.0000 -0.0329
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s 0.5585 -0.0407 -0.2652 -0.0000 -0.0000 -0.0904
|
||
2 N :s 2.7657 -0.0759 -0.8249 -0.0000 -0.0000 -0.2316
|
||
3 N :s -0.9370 -0.0143 0.3395 0.0000 0.0000 0.2289
|
||
4 N :s 0.9721 0.0561 0.1701 0.0000 0.0000 -0.1609
|
||
5 N :pz 0.0524 -3.1739 0.2954 0.0000 0.0000 0.6262
|
||
6 N :pz -0.2161 4.7591 -1.3496 -0.0000 0.0000 -2.8843
|
||
7 N :pz -0.0138 0.2569 0.1325 -0.0000 0.0000 0.2962
|
||
8 N :dxx -0.1318 0.0062 0.1259 -0.0294 -0.4100 -0.1946
|
||
9 N :dyy -0.1318 0.0062 0.1259 0.0294 0.4100 -0.1946
|
||
10 N :dzz -0.1378 0.0010 -0.0750 0.0000 0.0000 0.4451
|
||
11 N :dxx -0.8107 -0.0840 0.0518 -0.0092 0.1955 0.2409
|
||
12 N :dyy -0.8107 -0.0840 0.0518 0.0092 -0.1955 0.2409
|
||
13 N :dzz -0.7593 0.0758 0.1609 -0.0000 -0.0000 -0.1938
|
||
14 N :fxxz 0.0259 -0.3033 -0.0643 -0.3459 0.0332 0.3350
|
||
15 N :fyyz 0.0259 -0.3033 -0.0643 0.3459 -0.0332 0.3350
|
||
16 N :fzzz 0.0057 -0.3282 0.3299 0.0000 -0.0000 0.3894
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6209 -0.1777 0.1890 -3.0912 0.3741 -0.0000 0.1182
|
||
2 N :px -0.0294 -1.1024 -0.0644 4.7579 -0.6253 0.0000 -0.3735
|
||
3 N :px 0.0593 0.8915 -0.0136 0.4034 -0.0245 0.0000 -0.0193
|
||
4 N :dxz -0.0050 -0.0019 0.0006 0.0021 -0.0353 -0.0000 0.8258
|
||
5 N :dxz -0.0288 0.0524 0.6134 0.0768 0.0874 0.0000 -0.3792
|
||
6 N :fxxx 0.0017 0.0774 0.0045 -0.3367 -0.0656 -0.1441 0.0403
|
||
7 N :fxyy 0.0017 0.0774 0.0045 -0.3367 -0.0656 0.4322 0.0403
|
||
8 N :fxzz 0.0047 0.0746 0.0014 -0.3055 0.4671 -0.0000 0.0443
|
||
|
||
Orbital 8
|
||
1 N :px -0.8577
|
||
2 N :px 4.8711
|
||
3 N :px -0.2479
|
||
4 N :dxz 0.0389
|
||
5 N :dxz 0.0151
|
||
6 N :fxxx -0.6866
|
||
7 N :fxyy -0.6866
|
||
8 N :fxzz -0.7131
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6209 -0.1777 0.1890 -3.0912 0.3741 0.0000 0.1182
|
||
2 N :py -0.0294 -1.1024 -0.0644 4.7579 -0.6253 -0.0000 -0.3735
|
||
3 N :py 0.0593 0.8915 -0.0136 0.4034 -0.0245 0.0000 -0.0193
|
||
4 N :dyz -0.0050 -0.0019 0.0006 0.0021 -0.0353 -0.0000 0.8258
|
||
5 N :dyz -0.0288 0.0524 0.6134 0.0768 0.0874 0.0000 -0.3792
|
||
6 N :fxxy 0.0017 0.0774 0.0045 -0.3367 -0.0656 0.4322 0.0403
|
||
7 N :fyyy 0.0017 0.0774 0.0045 -0.3367 -0.0656 -0.1441 0.0403
|
||
8 N :fyzz 0.0047 0.0746 0.0014 -0.3055 0.4671 0.0000 0.0443
|
||
|
||
Orbital 8
|
||
1 N :py -0.8577
|
||
2 N :py 4.8711
|
||
3 N :py -0.2479
|
||
4 N :dyz 0.0389
|
||
5 N :dyz 0.0151
|
||
6 N :fxxy -0.6866
|
||
7 N :fyyy -0.6866
|
||
8 N :fyzz -0.7131
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy -0.0164 0.0588 0.8199
|
||
2 N :dxy 0.6842 0.0184 -0.3911
|
||
3 N :fxyz -0.0136 0.6918 -0.0663
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7047 -0.0002 0.0123 0.0355 -0.1622 -0.0000 0.4404
|
||
2 N :s -0.0107 0.7252 -0.2741 -0.0315 -0.7599 -0.0000 2.2576
|
||
3 N :s 0.0029 0.0158 -0.0472 -0.4765 -0.6494 0.0000 -1.1432
|
||
4 N :s -0.0009 -0.0278 -0.3071 1.8739 5.8596 0.0000 3.6709
|
||
5 N :pz -0.0037 0.1610 0.7202 -0.3828 0.1412 0.0000 0.2569
|
||
6 N :pz 0.0041 -0.0104 -0.1189 -0.3753 0.6468 -0.0000 -0.2004
|
||
7 N :pz 0.0018 -0.0144 0.5189 0.7153 -2.6822 -0.0000 -1.1151
|
||
8 N :dxx 0.0008 0.0021 -0.0098 -0.0561 -0.0474 0.0045 -0.1458
|
||
9 N :dyy 0.0008 0.0021 -0.0098 -0.0561 -0.0474 -0.0045 -0.1458
|
||
10 N :dzz 0.0010 -0.0001 0.0013 -0.0456 -0.0731 -0.0000 -0.1371
|
||
11 N :dxx 0.0017 0.0047 -0.0277 -0.3213 -0.5490 -0.3729 -1.0895
|
||
12 N :dyy 0.0017 0.0047 -0.0277 -0.3213 -0.5490 0.3729 -1.0895
|
||
13 N :dzz 0.0010 0.0014 -0.0270 -0.4494 -0.4659 0.0000 -0.8195
|
||
14 N :fxxz -0.0003 0.0005 0.0082 0.0196 -0.0354 -0.0055 0.0138
|
||
15 N :fyyz -0.0003 0.0005 0.0082 0.0196 -0.0354 0.0055 0.0138
|
||
16 N :fzzz -0.0001 0.0006 0.0080 0.0309 -0.0390 0.0000 0.0268
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s -0.2995 -0.0178 0.0000 0.0000 -0.0680
|
||
2 N :s -1.2061 -0.2278 0.0000 0.0000 -0.2874
|
||
3 N :s 0.0048 0.1076 -0.0000 -0.0000 0.3111
|
||
4 N :s 3.4212 -0.3531 0.0000 -0.0000 -1.8498
|
||
5 N :pz -0.9271 2.7248 0.0000 -0.0000 0.2125
|
||
6 N :pz 0.8864 -4.1735 -0.0000 0.0000 -0.3582
|
||
7 N :pz -1.7758 -0.6352 -0.0000 -0.0000 0.8881
|
||
8 N :dxx 0.0278 -0.0071 -0.0903 -0.4081 -0.1946
|
||
9 N :dyy 0.0278 -0.0071 0.0903 0.4081 -0.1946
|
||
10 N :dzz -0.0027 0.0269 -0.0000 0.0000 0.5230
|
||
11 N :dxx -0.3126 0.0941 0.0241 0.2303 0.3947
|
||
12 N :dyy -0.3126 0.0941 -0.0241 -0.2303 0.3947
|
||
13 N :dzz 0.7629 0.5821 -0.0000 -0.0000 -0.1928
|
||
14 N :fxxz -0.0575 0.1013 0.3501 -0.0883 0.1037
|
||
15 N :fyyz -0.0575 0.1013 -0.3501 0.0883 0.1037
|
||
16 N :fzzz -0.0686 0.2934 0.0000 -0.0000 -0.0112
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.7028 -0.1708 -0.2021 -3.1916 -0.0000 -0.2167 -0.0438
|
||
2 N :px -0.0840 -1.1119 0.3739 4.9215 0.0000 -0.0333 1.1936
|
||
3 N :px 0.1677 1.2977 -0.4197 0.2105 0.0000 0.0217 -0.3773
|
||
4 N :dxz 0.0027 0.0084 -0.0056 0.0063 -0.0000 -0.5634 -0.6439
|
||
5 N :dxz 0.0112 -0.0031 0.9399 -0.0694 0.0000 0.2393 0.6544
|
||
6 N :fxxx 0.0063 0.0744 -0.0278 -0.3194 -0.1446 -0.0389 -0.1123
|
||
7 N :fxyy 0.0063 0.0744 -0.0278 -0.3194 0.4338 -0.0389 -0.1123
|
||
8 N :fxzz 0.0045 0.0778 -0.0059 -0.3632 -0.0000 0.3698 -0.5233
|
||
|
||
Orbital 8
|
||
1 N :px -1.3225
|
||
2 N :px 5.5881
|
||
3 N :px -0.2555
|
||
4 N :dxz 0.1579
|
||
5 N :dxz -0.2699
|
||
6 N :fxxx -0.7738
|
||
7 N :fxyy -0.7738
|
||
8 N :fxzz -0.5390
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.7028 -0.1708 -0.2021 -3.1916 -0.0000 -0.2167 -0.0438
|
||
2 N :py -0.0840 -1.1119 0.3739 4.9215 0.0000 -0.0333 1.1936
|
||
3 N :py 0.1677 1.2977 -0.4197 0.2105 -0.0000 0.0217 -0.3773
|
||
4 N :dyz 0.0027 0.0084 -0.0056 0.0063 -0.0000 -0.5634 -0.6439
|
||
5 N :dyz 0.0112 -0.0031 0.9399 -0.0694 0.0000 0.2393 0.6544
|
||
6 N :fxxy 0.0063 0.0744 -0.0278 -0.3194 0.4338 -0.0389 -0.1123
|
||
7 N :fyyy 0.0063 0.0744 -0.0278 -0.3194 -0.1446 -0.0389 -0.1123
|
||
8 N :fyzz 0.0045 0.0778 -0.0059 -0.3632 -0.0000 0.3698 -0.5233
|
||
|
||
Orbital 8
|
||
1 N :py -1.3225
|
||
2 N :py 5.5881
|
||
3 N :py -0.2555
|
||
4 N :dyz 0.1579
|
||
5 N :dyz -0.2699
|
||
6 N :fxxy -0.7738
|
||
7 N :fyyy -0.7738
|
||
8 N :fyzz -0.5390
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy -0.0090 -0.1805 0.8162
|
||
2 N :dxy 0.7458 0.0482 -0.4606
|
||
3 N :fxyz 0.0110 0.7002 0.1767
|
||
|
||
Total CPU time used in SIRIUS : 0.20 seconds
|
||
Total wall time used in SIRIUS : 0.04 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:34:30 2019
|
||
Host name : nazare020.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 -15.8098
|
||
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.8093
|
||
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 : -109.2065137621483188
|
||
Iter. 1: Coupled cluster CC2 energy : -109.2023692049873631
|
||
Iter. 2: Coupled cluster CC2 energy : -109.2497330869706644
|
||
Iter. 3: Coupled cluster CC2 energy : -109.2669348695705338
|
||
Iter. 4: Coupled cluster CC2 energy : -109.2676712003071913
|
||
Iter. 5: Coupled cluster CC2 energy : -109.2678925349259202
|
||
Iter. 6: Coupled cluster CC2 energy : -109.2678616683522250
|
||
Iter. 7: Coupled cluster CC2 energy : -109.2678737364275889
|
||
Iter. 8: Coupled cluster CC2 energy : -109.2678789118383946
|
||
Iter. 9: Coupled cluster CC2 energy : -109.2678769744358362
|
||
Iter. 10: Coupled cluster CC2 energy : -109.2678775375226934
|
||
Iter. 11: Coupled cluster CC2 energy : -109.2678773273081134
|
||
Iter. 12: Coupled cluster CC2 energy : -109.2678773350637158
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.267877335064
|
||
Final 2-norm of the CC vector function: 2.43403282D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.5520349153
|
||
|
||
Total MP2 energy: -109.2065137621
|
||
|
||
Total CC2 energy: -109.2678773351
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.5858227156 15.9410469918
|
||
2 0.6267477000 17.0546724666
|
||
3 0.6700960993 18.2342424168
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.682054619511447
|
||
@@ 1 2 -108.641129635091758
|
||
@@ 1 3 -108.597781235723005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.4985 %
|
||
|
||
Double Excitation Contribution : 19.5015 %
|
||
|
||
||T1||/||T2|| : 2.0317
|
||
|
||
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 | | -0.878552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | 3349 | -0.101601 |
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 3363 | -0.122118 |
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | 3650 | -0.132209 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.206292 |
|
||
| 7 5 3 1 | 1 1 1 1 | 37 1 | 3910 | -0.132210 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.206290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
Printed all single excitations greater than 0.179442
|
||
|
||
Printed all double excitations greater than 0.088321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.4560 %
|
||
|
||
Double Excitation Contribution : 11.5440 %
|
||
|
||
||T1||/||T2|| : 2.7681
|
||
|
||
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 | | -0.894799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | 3378 | 0.077661 |
|
||
| 6 5 2 1 | 1 2 1 2 | 29 16 | 3665 | 0.087472 |
|
||
| 7 5 3 1 | 1 2 1 2 | 37 16 | 3925 | 0.087474 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | -0.075491 |
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.077226 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.132176 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | -0.111092 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.077229 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | -0.111092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9390
|
||
|
||
Printed all single excitations greater than 0.188102
|
||
|
||
Printed all double excitations greater than 0.067953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.4080 %
|
||
|
||
Double Excitation Contribution : 45.5920 %
|
||
|
||
||T1||/||T2|| : 1.0924
|
||
|
||
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 | | 0.347654 |
|
||
| 2 2 | 1 1 | 27 | | 0.418302 |
|
||
| 3 3 | 1 1 | 34 | | 0.418299 |
|
||
| 5 5 | 2 1 | 42 | | -0.148226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.282413 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.482182 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.282410 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9406
|
||
|
||
Printed all single excitations greater than 0.147524
|
||
|
||
Printed all double excitations greater than 0.135044
|
||
|
||
--------------------------
|
||
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 0.5358851110 14.5821756486
|
||
2 0.6131395237 16.6843751527
|
||
3 0.6931226724 18.8608273435
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.731992224034329
|
||
@@ 1 2 -108.654737811401844
|
||
@@ 1 3 -108.574754662658165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5822 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5375 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7985 % / 3.6640 %
|
||
|
||
||T1||/||T2|| : 4.1601
|
||
|
||
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 | | -0.216428 |
|
||
| 5 5 | 1 1 | 41 | | 0.931662 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.066982 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | 0.071880 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.091582 |
|
||
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.066982 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | 0.071880 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.091582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.194461
|
||
|
||
|
||
Printed all double excitations greater than 0.046744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6405 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3905 % / 1.9690 %
|
||
|
||
||T1||/||T2|| : 5.3634
|
||
|
||
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 | | 0.931203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.037147 |
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.041793 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.041793 |
|
||
| 6 5 2 1 | 1 2 1 2 | 29 16 | (+) 3665 | -0.046747 |
|
||
| 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 3665 | -0.045880 |
|
||
| 7 5 3 1 | 1 2 1 2 | 37 16 | (+) 3925 | -0.046747 |
|
||
| 7 5 3 1 | 1 2 1 2 | 37 16 | (-) 3925 | -0.045880 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | -0.043586 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.055199 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.055199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9426
|
||
|
||
|
||
Printed all single excitations greater than 0.196612
|
||
|
||
|
||
Printed all double excitations greater than 0.036658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.0873 %
|
||
|
||
Double Excitation Contribution (+/-): 14.3965 % / 1.5162 %
|
||
|
||
||T1||/||T2|| : 2.2988
|
||
|
||
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 | | 0.204431 |
|
||
| 2 2 | 1 1 | 27 | | -0.613340 |
|
||
| 3 3 | 1 1 | 34 | | -0.613340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.362617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
|
||
Printed all single excitations greater than 0.183398
|
||
|
||
|
||
Printed all double excitations greater than 0.079781
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4533294693 12.3357223642
|
||
2 0.6649091786 18.0930991231
|
||
3 0.7339004503 19.9704471245
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.814547865714786
|
||
@@ 2 2 -108.602968156482802
|
||
@@ 2 3 -108.533976884782120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 74.9298 %
|
||
|
||
Double Excitation Contribution : 25.0702 %
|
||
|
||
||T1||/||T2|| : 1.7288
|
||
|
||
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 | | 0.838918 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.277316 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.230186 |
|
||
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.182374 |
|
||
| 8 5 3 1 | 1 12 1 1 | 31 12 | 3397 | 0.137021 |
|
||
| 2 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.137721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9511
|
||
|
||
Printed all single excitations greater than 0.173124
|
||
|
||
Printed all double excitations greater than 0.100140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8219 %
|
||
|
||
Double Excitation Contribution : 6.1781 %
|
||
|
||
||T1||/||T2|| : 3.8970
|
||
|
||
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 | | 0.966680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.062519 |
|
||
| 6 5 1 1 | 6 12 1 2 | 6 26 | 3932 | -0.105656 |
|
||
| 5 5 2 1 | 8 11 1 2 | 24 25 | 3910 | -0.071261 |
|
||
| 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | -0.114090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.193723
|
||
|
||
Printed all double excitations greater than 0.049712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.5316 %
|
||
|
||
Double Excitation Contribution : 15.4684 %
|
||
|
||
||T1||/||T2|| : 2.3377
|
||
|
||
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 | | -0.854421 |
|
||
| 6 5 | 1 1 | 31 | | 0.309522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.191332 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.168786 |
|
||
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.082417 |
|
||
| 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.121560 |
|
||
| 5 5 2 1 | 14 14 1 1 | 30 14 | 3476 | 0.105143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.183882
|
||
|
||
Printed all double excitations greater than 0.078660
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4007688969 10.9054764334
|
||
2 0.6436292766 17.5140435349
|
||
3 0.7143644053 19.4388442999
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.867108438148705
|
||
@@ 2 2 -108.624248058442660
|
||
@@ 2 3 -108.553512929715325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2098 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4539 % / 4.3363 %
|
||
|
||
||T1||/||T2|| : 4.0337
|
||
|
||
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 | | 0.957792 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 7 1 2 1 | 15 1 | (-) 2941 | -0.049820 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.085917 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.083501 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.105430 |
|
||
| 5 5 2 1 | 13 1 1 1 | 29 1 | (-) 2955 | -0.050015 |
|
||
| 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | -0.065046 |
|
||
| 2 5 5 1 | 4 1 1 1 | 37 1 | (+) 2963 | 0.048759 |
|
||
| 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.072857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.194123
|
||
|
||
|
||
Printed all double excitations greater than 0.048126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0587 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6204 % / 1.3209 %
|
||
|
||
||T1||/||T2|| : 7.1072
|
||
|
||
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 | | 0.976966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 6 12 1 2 | 6 26 | (+) 3932 | -0.045597 |
|
||
| 6 5 1 1 | 6 12 1 2 | 6 26 | (-) 3932 | 0.049760 |
|
||
| 5 5 2 1 | 8 11 1 2 | 24 25 | (+) 3910 | -0.031743 |
|
||
| 5 5 2 1 | 8 11 1 2 | 24 25 | (-) 3910 | 0.033398 |
|
||
| 2 5 5 1 | 5 11 1 2 | 38 25 | (-) 3924 | 0.045627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.198049
|
||
|
||
|
||
Printed all double excitations greater than 0.027866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4388 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7736 %
|
||
|
||
Double Excitation Contribution (+/-): 2.1430 % / 6.0834 %
|
||
|
||
||T1||/||T2|| : 3.3401
|
||
|
||
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 | | -0.902266 |
|
||
| 6 5 | 1 1 | 31 | | 0.233388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.161992 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.115426 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.117325 |
|
||
| 5 5 2 1 | 6 14 1 1 | 22 14 | (-) 3468 | -0.060442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
|
||
Printed all single excitations greater than 0.191597
|
||
|
||
|
||
Printed all double excitations greater than 0.057363
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4533292188 12.3357155462
|
||
2 0.6649092738 18.0931017142
|
||
3 0.7339029263 19.9705145017
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.814548116268199
|
||
@@ 3 2 -108.602968061260867
|
||
@@ 3 3 -108.533974408714514
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 74.9300 %
|
||
|
||
Double Excitation Contribution : 25.0700 %
|
||
|
||
||T1||/||T2|| : 1.7288
|
||
|
||
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 | | 0.838918 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.230182 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.277310 |
|
||
| 5 5 3 1 | 10 1 1 1 | 29 1 | 2955 | 0.137725 |
|
||
| 5 5 3 1 | 12 12 1 1 | 31 12 | 3397 | 0.137020 |
|
||
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.182377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9511
|
||
|
||
Printed all single excitations greater than 0.173124
|
||
|
||
Printed all double excitations greater than 0.100140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8220 %
|
||
|
||
Double Excitation Contribution : 6.1780 %
|
||
|
||
||T1||/||T2|| : 3.8970
|
||
|
||
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 | | 0.966681 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.062518 |
|
||
| 7 6 1 2 | 1 2 2 1 | 9 30 | 4095 | -0.105656 |
|
||
| 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | -0.114090 |
|
||
| 3 6 5 2 | 2 1 1 1 | 35 29 | 4081 | -0.071259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.193723
|
||
|
||
Printed all double excitations greater than 0.049711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9705 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.5325 %
|
||
|
||
Double Excitation Contribution : 15.4675 %
|
||
|
||
||T1||/||T2|| : 2.3378
|
||
|
||
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 | | -0.854436 |
|
||
| 7 5 | 1 1 | 31 | | 0.309501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.168789 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.191319 |
|
||
| 5 5 3 1 | 3 14 1 1 | 22 14 | 3468 | 0.105145 |
|
||
| 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.121561 |
|
||
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.082411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.183883
|
||
|
||
Printed all double excitations greater than 0.078658
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4007690246 10.9054799085
|
||
2 0.6436289256 17.5140339840
|
||
3 0.7143694287 19.4389809917
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.867108310438752
|
||
@@ 3 2 -108.624248409430535
|
||
@@ 3 3 -108.553507906383942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2098 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4539 % / 4.3362 %
|
||
|
||
||T1||/||T2|| : 4.0337
|
||
|
||
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 | | 0.957792 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 1 2 1 | 15 1 | (-) 2941 | -0.049823 |
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.105424 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.085920 |
|
||
| 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.072863 |
|
||
| 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | -0.065039 |
|
||
| 3 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.050017 |
|
||
| 6 6 3 1 | 2 2 1 2 | 16 10 | (+) 5447 | -0.048763 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.083501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.194124
|
||
|
||
|
||
Printed all double excitations greater than 0.048125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0587 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6204 % / 1.3209 %
|
||
|
||
||T1||/||T2|| : 7.1072
|
||
|
||
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 | | 0.976965 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 2 | 1 2 2 1 | 9 30 | (-) 4095 | 0.049761 |
|
||
| 8 6 2 2 | 1 2 1 1 | 17 30 | (-) 4103 | 0.045628 |
|
||
| 3 6 5 2 | 2 1 1 1 | 35 29 | (+) 4081 | -0.031743 |
|
||
| 3 6 5 2 | 2 1 1 1 | 35 29 | (-) 4081 | 0.033396 |
|
||
| 8 5 1 2 | 3 8 1 1 | 3 24 | (+) 5784 | 0.045598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.198049
|
||
|
||
|
||
Printed all double excitations greater than 0.027866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7749 %
|
||
|
||
Double Excitation Contribution (+/-): 2.1439 % / 6.0812 %
|
||
|
||
||T1||/||T2|| : 3.3403
|
||
|
||
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 | | 0.902274 |
|
||
| 7 5 | 1 1 | 31 | | -0.233385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.117319 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.161931 |
|
||
| 5 5 3 1 | 11 14 1 1 | 30 14 | (-) 3476 | 0.060445 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.115467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
|
||
Printed all single excitations greater than 0.191598
|
||
|
||
|
||
Printed all double excitations greater than 0.057359
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6918244514 18.8255009519
|
||
2 0.7007423538 19.0681694202
|
||
3 0.8169795207 22.2311436296
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.576052883698694
|
||
@@ 4 2 -108.567134981309522
|
||
@@ 4 3 -108.450897814357731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 44.9478 %
|
||
|
||
Double Excitation Contribution : 55.0522 %
|
||
|
||
||T1||/||T2|| : 0.9036
|
||
|
||
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 | | -0.465148 |
|
||
| 3 2 | 1 1 | 7 | | -0.465137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.378517 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.327294 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.378525 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.327302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.134086
|
||
|
||
Printed all double excitations greater than 0.148394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 45.3282 %
|
||
|
||
Double Excitation Contribution : 54.6718 %
|
||
|
||
||T1||/||T2|| : 0.9105
|
||
|
||
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 | | 0.467159 |
|
||
| 3 2 | 1 1 | 7 | | -0.467156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.353217 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.353218 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.353220 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.353220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.134652
|
||
|
||
Printed all double excitations greater than 0.147881
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2311 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0156 %
|
||
|
||
Double Excitation Contribution : 99.9844 %
|
||
|
||
||T1||/||T2|| : 0.0125
|
||
|
||
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 | | -0.008832 |
|
||
| 3 2 | 5 1 | 11 | | 0.008833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.499967 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.499963 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.499965 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.499947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.002498
|
||
|
||
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 0.6990480919 19.0220662092
|
||
2 0.6996416406 19.0382174913
|
||
3 0.8174107382 22.2428776551
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.568829243190947
|
||
@@ 4 2 -108.568235694474936
|
||
@@ 4 3 -108.450466596841821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.2534 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8844 % / 19.8623 %
|
||
|
||
||T1||/||T2|| : 1.9545
|
||
|
||
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 | | 0.618542 |
|
||
| 3 2 | 1 1 | 7 | | 0.618501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.229250 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.192742 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.229268 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.192755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
|
||
Printed all single excitations greater than 0.178049
|
||
|
||
|
||
Printed all double excitations greater than 0.091097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.0613 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8686 % / 23.0701 %
|
||
|
||
||T1||/||T2|| : 1.7825
|
||
|
||
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 | | -0.605255 |
|
||
| 3 2 | 1 1 | 7 | | 0.605180 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.262396 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.190705 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.262424 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.190728 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.174426
|
||
|
||
|
||
Printed all double excitations greater than 0.097854
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0179 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.9821 %
|
||
|
||
||T1||/||T2|| : 0.0134
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 15 | | 0.002957 |
|
||
| 2 3 | 5 1 | 18 | | 0.008132 |
|
||
| 3 2 | 2 1 | 8 | | 0.002963 |
|
||
| 3 2 | 5 1 | 11 | | 0.008132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.458101 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.538413 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.458253 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.538590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.002673
|
||
|
||
|
||
Printed all double excitations greater than 0.199982
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
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 0.2902802638 7.8989277879
|
||
2 0.3448362721 9.3834722896
|
||
3 0.4748710173 12.9218977009
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.977597071222618
|
||
@@ 5 2 -108.923041062965183
|
||
@@ 5 3 -108.793006317800774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6546 %
|
||
|
||
Double Excitation Contribution : 3.3454 %
|
||
|
||
||T1||/||T2|| : 5.3751
|
||
|
||
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 | | -0.691766 |
|
||
| 7 3 | 1 1 | 37 | | 0.691766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.047184 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.047184 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.049563 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.049563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.196626
|
||
|
||
Printed all double excitations greater than 0.036581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4589 %
|
||
|
||
Double Excitation Contribution : 4.5411 %
|
||
|
||
||T1||/||T2|| : 4.5849
|
||
|
||
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 | | 0.672714 |
|
||
| 6 2 | 1 1 | 29 | | -0.490123 |
|
||
| 7 3 | 1 1 | 37 | | -0.490123 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.068807 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.071673 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.071673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.195406
|
||
|
||
Printed all double excitations greater than 0.042620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8931 %
|
||
|
||
Double Excitation Contribution : 7.1069 %
|
||
|
||
||T1||/||T2|| : 3.6154
|
||
|
||
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 | | 0.224017 |
|
||
| 5 1 | 1 2 | 15 | | 0.849660 |
|
||
| 6 2 | 1 1 | 29 | | 0.245352 |
|
||
| 7 3 | 1 1 | 37 | | 0.245352 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.114064 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.112769 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.112769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.192762
|
||
|
||
Printed all double excitations greater than 0.053317
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
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 0.1639163800 4.4603915935
|
||
2 0.2141090413 5.8262033856
|
||
3 0.3336949788 9.0803022778
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.103960955098543
|
||
@@ 5 2 -109.053768293764406
|
||
@@ 5 3 -108.934182356238338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4604 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2477 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2652 % / 0.4871 %
|
||
|
||
||T1||/||T2|| : 11.4858
|
||
|
||
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 | | 0.690604 |
|
||
| 7 3 | 1 1 | 37 | | 0.690604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.019092 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.019092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.199246
|
||
|
||
|
||
Printed all double excitations greater than 0.017347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2090 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2009 % / 0.5900 %
|
||
|
||
||T1||/||T2|| : 11.1994
|
||
|
||
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 | | 0.698039 |
|
||
| 7 3 | 1 1 | 37 | | -0.698039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.019552 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.019864 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.019552 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.019864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.199207
|
||
|
||
|
||
Printed all double excitations greater than 0.017787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4952 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4944 % / 1.0104 %
|
||
|
||
||T1||/||T2|| : 8.0903
|
||
|
||
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 | | 0.965523 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.043909 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.043909 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.036312 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.036312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.198489
|
||
|
||
|
||
Printed all double excitations greater than 0.024534
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2491966321 6.7809852994
|
||
2 0.4165212089 11.3341186483
|
||
3 0.6493711559 17.6702880180
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.018680702983261
|
||
@@ 6 2 -108.851356126116130
|
||
@@ 6 3 -108.618506179167767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4608 %
|
||
|
||
Double Excitation Contribution : 6.5392 %
|
||
|
||
||T1||/||T2|| : 3.7805
|
||
|
||
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 | | 0.954778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.090949 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.129143 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.107737 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.053484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.193350
|
||
|
||
Printed all double excitations greater than 0.051144
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9636 %
|
||
|
||
Double Excitation Contribution : 3.0364 %
|
||
|
||
||T1||/||T2|| : 5.6510
|
||
|
||
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 | | 0.970925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.036386 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.039982 |
|
||
| 5 1 1 2 | 4 11 2 1 | 18 25 | 1386 | -0.035836 |
|
||
| 1 1 5 2 | 12 5 1 1 | 56 19 | 1082 | -0.041337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.196940
|
||
|
||
Printed all double excitations greater than 0.034851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6703 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.2261 %
|
||
|
||
Double Excitation Contribution : 20.7739 %
|
||
|
||
||T1||/||T2|| : 1.9529
|
||
|
||
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 | | -0.826960 |
|
||
| 6 1 | 1 2 | 9 | | 0.235740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | -0.117471 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.301576 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.213256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9432
|
||
|
||
Printed all single excitations greater than 0.178018
|
||
|
||
Printed all double excitations greater than 0.091157
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2142508798 5.8300630076
|
||
2 0.3725743768 10.1382645129
|
||
3 0.6372305439 17.3399251604
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.053626455262332
|
||
@@ 6 2 -108.895302958301357
|
||
@@ 6 3 -108.630646791162306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8301 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1885 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5631 % / 1.2484 %
|
||
|
||
||T1||/||T2|| : 7.3623
|
||
|
||
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 | | 0.975218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.034595 |
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.032866 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.041057 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.052408 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.030808 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.041214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.198180
|
||
|
||
|
||
Printed all double excitations greater than 0.026918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1314 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2080 % / 0.6606 %
|
||
|
||
||T1||/||T2|| : 10.6829
|
||
|
||
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 | | 0.974766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.008740 |
|
||
| 5 2 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.004316 |
|
||
| 5 2 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.004512 |
|
||
| 5 2 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008549 |
|
||
| 5 2 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.003965 |
|
||
| 5 2 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.004784 |
|
||
| 5 2 1 1 | 6 1 2 1 | 20 1 | (-) 20 | -0.004612 |
|
||
| 5 2 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008549 |
|
||
| 5 2 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003980 |
|
||
| 5 2 1 1 | 2 4 2 2 | 16 11 | (-) 586 | 0.007107 |
|
||
| 5 2 1 1 | 4 4 2 2 | 18 11 | (-) 588 | 0.007394 |
|
||
| 5 2 1 1 | 6 4 2 2 | 20 11 | (-) 590 | -0.005553 |
|
||
| 5 2 1 1 | 1 7 1 2 | 1 14 | (-) 742 | -0.003874 |
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.004863 |
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.016659 |
|
||
| 6 2 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.004329 |
|
||
| 6 2 2 1 | 7 3 1 2 | 35 10 | (-) 548 | -0.009084 |
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.004034 |
|
||
| 7 2 3 1 | 1 3 1 2 | 37 10 | (-) 550 | -0.014234 |
|
||
| 7 2 3 1 | 2 3 1 2 | 38 10 | (-) 551 | 0.007181 |
|
||
| 7 2 3 1 | 3 3 1 2 | 39 10 | (-) 552 | 0.008658 |
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | -0.007685 |
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.013118 |
|
||
| 1 2 5 1 | 10 4 1 2 | 54 11 | (-) 624 | -0.005162 |
|
||
| 1 2 5 1 | 10 6 1 2 | 54 13 | (-) 738 | 0.004338 |
|
||
| 5 1 1 2 | 1 6 1 1 | 1 20 | (-) 1084 | 0.009855 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.017549 |
|
||
| 5 1 1 2 | 14 6 1 1 | 14 20 | (+) 1097 | 0.005128 |
|
||
| 5 1 1 2 | 9 7 1 1 | 9 21 | (-) 1149 | 0.005437 |
|
||
| 5 1 1 2 | 14 7 2 1 | 28 21 | (-) 1168 | 0.004048 |
|
||
| 5 1 1 2 | 1 11 2 1 | 15 25 | (-) 1383 | -0.004250 |
|
||
| 5 1 1 2 | 2 11 2 1 | 16 25 | (+) 1384 | -0.010134 |
|
||
| 5 1 1 2 | 2 11 2 1 | 16 25 | (-) 1384 | -0.009592 |
|
||
| 5 1 1 2 | 4 11 2 1 | 18 25 | (+) 1386 | -0.015410 |
|
||
| 5 1 1 2 | 4 11 2 1 | 18 25 | (-) 1386 | -0.017630 |
|
||
| 5 1 1 2 | 5 11 2 1 | 19 25 | (+) 1387 | 0.007938 |
|
||
| 5 1 1 2 | 5 11 2 1 | 19 25 | (-) 1387 | 0.008807 |
|
||
| 5 1 1 2 | 6 11 2 1 | 20 25 | (+) 1388 | 0.009896 |
|
||
| 5 1 1 2 | 6 11 2 1 | 20 25 | (-) 1388 | 0.010012 |
|
||
| 5 1 1 2 | 7 11 2 1 | 21 25 | (-) 1389 | 0.003981 |
|
||
| 5 1 1 2 | 1 12 1 1 | 1 26 | (+) 1426 | -0.004754 |
|
||
| 5 1 1 2 | 1 12 1 1 | 1 26 | (-) 1426 | -0.005081 |
|
||
| 6 1 2 2 | 7 6 1 1 | 35 20 | (-) 1118 | 0.005804 |
|
||
| 6 1 2 2 | 3 7 1 1 | 31 21 | (-) 1171 | 0.007426 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.012054 |
|
||
| 7 1 3 2 | 4 5 1 1 | 40 19 | (-) 1066 | 0.005227 |
|
||
| 7 1 3 2 | 3 6 1 1 | 39 20 | (-) 1122 | -0.004744 |
|
||
| 1 1 5 2 | 3 5 1 1 | 47 19 | (+) 1073 | 0.006518 |
|
||
| 1 1 5 2 | 9 5 1 1 | 53 19 | (-) 1079 | -0.003909 |
|
||
| 1 1 5 2 | 10 5 1 1 | 54 19 | (-) 1080 | -0.009587 |
|
||
| 1 1 5 2 | 12 5 1 1 | 56 19 | (-) 1082 | -0.016007 |
|
||
| 1 1 5 2 | 13 5 1 1 | 57 19 | (-) 1083 | 0.008091 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | 0.008191 |
|
||
| 1 1 5 2 | 10 11 1 1 | 54 25 | (+) 1422 | 0.005899 |
|
||
| 1 1 5 2 | 10 11 1 1 | 54 25 | (-) 1422 | 0.006019 |
|
||
| 1 1 5 2 | 12 11 1 1 | 56 25 | (-) 1424 | 0.005022 |
|
||
| 7 4 3 3 | 1 3 1 1 | 37 30 | (-) 1690 | 0.004147 |
|
||
| 5 6 1 5 | 6 3 2 1 | 20 33 | (-) 1844 | 0.003851 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.014107 |
|
||
| 6 1 1 1 | 7 3 2 1 | 15 3 | (-) 2261 | -0.004566 |
|
||
| 6 1 1 1 | 1 10 1 2 | 1 23 | (+) 3047 | 0.013976 |
|
||
| 6 1 1 1 | 2 10 1 2 | 2 23 | (+) 3048 | -0.006491 |
|
||
| 6 1 1 1 | 3 10 1 2 | 3 23 | (+) 3049 | -0.007040 |
|
||
| 6 1 1 1 | 4 11 2 2 | 12 24 | (-) 3098 | 0.004843 |
|
||
| 6 1 1 1 | 5 11 2 2 | 13 24 | (-) 3099 | -0.008580 |
|
||
| 6 1 1 1 | 7 11 2 2 | 15 24 | (+) 3101 | -0.006429 |
|
||
| 6 1 1 1 | 8 11 2 2 | 16 24 | (+) 3102 | 0.003900 |
|
||
| 6 1 1 1 | 6 13 1 2 | 6 26 | (-) 3172 | -0.006706 |
|
||
| 6 1 1 1 | 5 13 2 2 | 13 26 | (-) 3179 | -0.008727 |
|
||
| 5 1 2 1 | 12 1 1 1 | 28 1 | (-) 2194 | -0.005217 |
|
||
| 5 1 2 1 | 5 2 1 2 | 21 15 | (-) 2747 | 0.004856 |
|
||
| 5 1 2 1 | 10 9 1 2 | 26 22 | (+) 3032 | -0.005221 |
|
||
| 5 1 2 1 | 10 9 1 2 | 26 22 | (-) 3032 | -0.005232 |
|
||
| 5 1 2 1 | 11 9 1 2 | 27 22 | (+) 3033 | 0.005089 |
|
||
| 5 1 2 1 | 11 9 1 2 | 27 22 | (-) 3033 | 0.003763 |
|
||
| 5 1 2 1 | 12 9 1 2 | 28 22 | (-) 3034 | 0.003732 |
|
||
| 5 1 2 1 | 14 9 1 2 | 30 22 | (+) 3036 | 0.003998 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | -0.004610 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | -0.006581 |
|
||
| 5 1 2 1 | 10 10 1 2 | 26 23 | (+) 3072 | 0.004738 |
|
||
| 5 1 2 1 | 11 10 1 2 | 27 23 | (+) 3073 | -0.005253 |
|
||
| 5 1 2 1 | 11 10 1 2 | 27 23 | (-) 3073 | -0.004265 |
|
||
| 5 1 2 1 | 14 10 1 2 | 30 23 | (+) 3076 | 0.005386 |
|
||
| 5 1 2 1 | 9 11 1 2 | 25 24 | (-) 3111 | 0.006591 |
|
||
| 5 1 2 1 | 11 12 1 2 | 27 25 | (-) 3153 | 0.008016 |
|
||
| 5 1 2 1 | 13 12 1 2 | 29 25 | (+) 3155 | 0.004016 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.010828 |
|
||
| 8 1 3 1 | 2 11 1 2 | 32 24 | (-) 3118 | 0.007964 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.004433 |
|
||
| 2 1 5 1 | 6 10 1 2 | 39 23 | (-) 3085 | 0.004623 |
|
||
| 2 1 5 1 | 7 11 1 2 | 40 24 | (-) 3126 | 0.004880 |
|
||
| 2 1 5 1 | 6 12 1 2 | 39 25 | (-) 3165 | -0.005526 |
|
||
| 6 2 1 2 | 7 4 2 1 | 15 30 | (-) 3341 | 0.003971 |
|
||
| 5 2 2 2 | 11 1 1 1 | 27 27 | (-) 3233 | -0.006466 |
|
||
| 5 2 2 2 | 13 3 1 1 | 29 29 | (-) 3315 | -0.004711 |
|
||
| 8 2 3 2 | 1 3 1 1 | 31 29 | (-) 3317 | 0.003818 |
|
||
| 5 5 2 5 | 5 2 1 1 | 21 42 | (-) 3827 | 0.006466 |
|
||
| 5 5 2 5 | 7 6 1 1 | 23 46 | (-) 3989 | -0.004590 |
|
||
| 7 4 1 1 | 8 1 1 1 | 8 1 | (-) 4334 | -0.005329 |
|
||
| 7 3 1 2 | 4 6 1 1 | 4 12 | (-) 4770 | 0.005283 |
|
||
| 7 3 1 2 | 2 7 2 1 | 10 13 | (+) 4816 | -0.005809 |
|
||
| 5 3 3 2 | 8 6 1 1 | 27 12 | (+) 4793 | 0.007078 |
|
||
| 3 3 5 2 | 5 5 1 1 | 38 11 | (+) 4764 | -0.005089 |
|
||
| 3 3 5 2 | 5 5 1 1 | 38 11 | (-) 4764 | -0.003763 |
|
||
| 8 3 1 1 | 2 3 2 2 | 5 10 | (-) 5476 | 0.004141 |
|
||
| 7 3 2 1 | 6 3 1 2 | 12 10 | (+) 5483 | 0.005203 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.009484 |
|
||
| 7 3 2 1 | 5 4 1 2 | 11 11 | (+) 5507 | 0.004929 |
|
||
| 7 3 2 1 | 7 6 1 2 | 13 13 | (-) 5559 | 0.005334 |
|
||
| 7 3 2 1 | 4 7 1 2 | 10 14 | (-) 5581 | 0.008029 |
|
||
| 6 3 3 1 | 8 5 1 2 | 22 12 | (-) 5543 | 0.006138 |
|
||
| 4 3 5 1 | 1 3 1 2 | 23 10 | (-) 5494 | -0.004254 |
|
||
| 4 3 5 1 | 2 6 1 2 | 24 13 | (-) 5570 | 0.004159 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.007506 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.003989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.199129
|
||
|
||
|
||
Printed all double excitations greater than 0.003728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5338 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8428 % / 3.6234 %
|
||
|
||
||T1||/||T2|| : 4.6250
|
||
|
||
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 | | -0.935180 |
|
||
| 6 1 | 1 2 | 9 | | 0.199516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.068552 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.065122 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.114318 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.063448 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.046442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
|
||
Printed all single excitations greater than 0.195483
|
||
|
||
|
||
Printed all double excitations greater than 0.042267
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2491966321 6.7809852994
|
||
2 0.4165212089 11.3341186483
|
||
3 0.6493711559 17.6702880180
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.018680702983261
|
||
@@ 7 2 -108.851356126116130
|
||
@@ 7 3 -108.618506179167767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4608 %
|
||
|
||
Double Excitation Contribution : 6.5392 %
|
||
|
||
||T1||/||T2|| : 3.7805
|
||
|
||
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 | | 0.954778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.090949 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.107737 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.053484 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.129143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.193350
|
||
|
||
Printed all double excitations greater than 0.051144
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9636 %
|
||
|
||
Double Excitation Contribution : 3.0364 %
|
||
|
||
||T1||/||T2|| : 5.6510
|
||
|
||
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 | | 0.970925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.036386 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 20 | 1085 | -0.035836 |
|
||
| 5 1 1 3 | 7 8 2 1 | 21 25 | 1389 | -0.041337 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.039982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.196940
|
||
|
||
Printed all double excitations greater than 0.034851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6703 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.2261 %
|
||
|
||
Double Excitation Contribution : 20.7739 %
|
||
|
||
||T1||/||T2|| : 1.9529
|
||
|
||
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 | | -0.826960 |
|
||
| 7 1 | 1 2 | 9 | | 0.235740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | -0.117471 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.213256 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.301576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9432
|
||
|
||
Printed all single excitations greater than 0.178018
|
||
|
||
Printed all double excitations greater than 0.091157
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2142508798 5.8300630076
|
||
2 0.3725743768 10.1382645129
|
||
3 0.6372305439 17.3399251604
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.053626455262332
|
||
@@ 7 2 -108.895302958301357
|
||
@@ 7 3 -108.630646791162306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8301 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1885 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5631 % / 1.2484 %
|
||
|
||
||T1||/||T2|| : 7.3623
|
||
|
||
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 | | 0.975218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.034595 |
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.032866 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.041214 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.052408 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.030808 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.041057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.198180
|
||
|
||
|
||
Printed all double excitations greater than 0.026918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1314 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2080 % / 0.6606 %
|
||
|
||
||T1||/||T2|| : 10.6829
|
||
|
||
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 | | 0.974766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.008740 |
|
||
| 5 3 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.008549 |
|
||
| 5 3 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.004316 |
|
||
| 5 3 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004512 |
|
||
| 5 3 1 1 | 6 1 2 1 | 20 1 | (-) 20 | -0.008549 |
|
||
| 5 3 1 1 | 7 1 2 1 | 21 1 | (-) 21 | 0.003965 |
|
||
| 5 3 1 1 | 8 1 2 1 | 22 1 | (-) 22 | -0.004784 |
|
||
| 5 3 1 1 | 9 1 2 1 | 23 1 | (-) 23 | -0.004612 |
|
||
| 5 3 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003980 |
|
||
| 5 3 1 1 | 5 4 2 2 | 19 11 | (-) 589 | 0.007107 |
|
||
| 5 3 1 1 | 7 4 2 2 | 21 11 | (-) 591 | 0.007394 |
|
||
| 5 3 1 1 | 9 4 2 2 | 23 11 | (-) 593 | -0.005553 |
|
||
| 5 3 1 1 | 4 7 1 2 | 4 14 | (-) 745 | -0.003874 |
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.004863 |
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.016659 |
|
||
| 6 3 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.004329 |
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.004034 |
|
||
| 7 3 3 1 | 2 3 1 2 | 38 10 | (-) 551 | -0.009084 |
|
||
| 7 3 3 1 | 4 3 1 2 | 40 10 | (-) 553 | -0.014234 |
|
||
| 7 3 3 1 | 5 3 1 2 | 41 10 | (-) 554 | 0.007181 |
|
||
| 7 3 3 1 | 6 3 1 2 | 42 10 | (-) 555 | 0.008658 |
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | -0.007685 |
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.013118 |
|
||
| 1 3 5 1 | 13 4 1 2 | 57 11 | (-) 627 | -0.005162 |
|
||
| 1 3 5 1 | 13 6 1 2 | 57 13 | (-) 741 | 0.004338 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 20 | (-) 1085 | -0.017630 |
|
||
| 5 1 1 3 | 3 3 1 1 | 3 20 | (-) 1086 | 0.008807 |
|
||
| 5 1 1 3 | 4 3 1 1 | 4 20 | (-) 1087 | 0.010012 |
|
||
| 5 1 1 3 | 5 3 1 1 | 5 20 | (-) 1088 | 0.003981 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.007506 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.012054 |
|
||
| 5 1 1 3 | 2 8 1 1 | 2 25 | (-) 1370 | 0.005227 |
|
||
| 5 1 1 3 | 9 8 1 1 | 9 25 | (+) 1377 | 0.006518 |
|
||
| 5 1 1 3 | 4 8 2 1 | 18 25 | (-) 1386 | -0.003909 |
|
||
| 5 1 1 3 | 5 8 2 1 | 19 25 | (-) 1387 | -0.009587 |
|
||
| 5 1 1 3 | 7 8 2 1 | 21 25 | (-) 1389 | -0.016007 |
|
||
| 5 1 1 3 | 8 8 2 1 | 22 25 | (-) 1390 | 0.008091 |
|
||
| 5 1 1 3 | 9 8 2 1 | 23 25 | (-) 1391 | 0.009855 |
|
||
| 5 1 1 3 | 4 9 1 1 | 4 26 | (-) 1429 | -0.004744 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | 0.008191 |
|
||
| 5 1 1 3 | 14 9 2 1 | 28 26 | (-) 1453 | 0.005437 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.017549 |
|
||
| 6 1 2 3 | 5 8 1 1 | 33 25 | (+) 1401 | 0.005128 |
|
||
| 6 1 2 3 | 6 9 1 1 | 34 26 | (-) 1459 | 0.004048 |
|
||
| 7 1 3 3 | 2 3 1 1 | 38 20 | (-) 1121 | 0.006019 |
|
||
| 7 1 3 3 | 4 3 1 1 | 40 20 | (-) 1123 | 0.005022 |
|
||
| 7 1 3 3 | 6 3 1 1 | 42 20 | (-) 1125 | -0.005081 |
|
||
| 7 1 3 3 | 4 13 1 1 | 40 30 | (-) 1693 | 0.004147 |
|
||
| 1 1 5 3 | 12 2 1 1 | 56 19 | (-) 1082 | -0.004250 |
|
||
| 1 1 5 3 | 13 2 1 1 | 57 19 | (-) 1083 | -0.009592 |
|
||
| 1 1 5 3 | 13 8 1 1 | 57 25 | (-) 1425 | 0.005804 |
|
||
| 1 1 5 3 | 6 9 1 1 | 50 26 | (-) 1475 | 0.007426 |
|
||
| 5 7 1 5 | 9 3 2 1 | 23 33 | (-) 1847 | 0.003851 |
|
||
| 6 4 1 1 | 7 1 2 1 | 15 1 | (-) 2181 | -0.005329 |
|
||
| 6 3 1 2 | 1 4 2 1 | 9 10 | (+) 2535 | -0.005089 |
|
||
| 6 3 1 2 | 1 4 2 1 | 9 10 | (-) 2535 | -0.003763 |
|
||
| 5 3 2 2 | 6 4 1 1 | 22 10 | (-) 2548 | 0.005283 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.014107 |
|
||
| 7 1 1 1 | 7 3 2 1 | 15 3 | (-) 3181 | -0.004566 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.010828 |
|
||
| 5 1 3 1 | 2 2 1 2 | 21 15 | (-) 3667 | 0.004856 |
|
||
| 5 1 3 1 | 6 10 1 2 | 25 23 | (-) 3991 | 0.006466 |
|
||
| 5 1 3 1 | 9 13 1 2 | 28 26 | (+) 4114 | -0.005221 |
|
||
| 5 1 3 1 | 9 13 1 2 | 28 26 | (-) 4114 | -0.005232 |
|
||
| 5 1 3 1 | 10 13 1 2 | 29 26 | (+) 4115 | -0.005089 |
|
||
| 5 1 3 1 | 10 13 1 2 | 29 26 | (-) 4115 | -0.003763 |
|
||
| 5 1 3 1 | 11 13 1 2 | 30 26 | (-) 4116 | 0.003732 |
|
||
| 5 1 3 1 | 13 13 1 2 | 32 26 | (+) 4118 | 0.003998 |
|
||
| 3 1 5 1 | 2 1 1 1 | 35 1 | (-) 3121 | -0.005217 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.004433 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 27 | (+) 4129 | 0.013976 |
|
||
| 7 2 1 2 | 4 1 1 1 | 4 27 | (+) 4130 | -0.006491 |
|
||
| 7 2 1 2 | 5 1 1 1 | 5 27 | (+) 4131 | -0.007040 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | -0.004610 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 28 | (-) 4167 | 0.004623 |
|
||
| 7 2 1 2 | 6 2 2 1 | 14 28 | (-) 4180 | 0.004843 |
|
||
| 7 2 1 2 | 7 2 2 1 | 15 28 | (-) 4181 | -0.008580 |
|
||
| 7 2 1 2 | 2 3 1 1 | 2 29 | (-) 4208 | 0.004880 |
|
||
| 7 2 1 2 | 1 4 1 1 | 1 30 | (+) 4247 | 0.005809 |
|
||
| 7 2 1 2 | 1 4 1 1 | 1 30 | (-) 4247 | -0.006706 |
|
||
| 7 2 1 2 | 8 4 1 1 | 8 30 | (-) 4254 | -0.005526 |
|
||
| 7 2 1 2 | 7 4 2 1 | 15 30 | (-) 4261 | -0.008727 |
|
||
| 8 2 2 2 | 1 2 1 1 | 17 28 | (+) 4183 | -0.006429 |
|
||
| 8 2 2 2 | 2 2 1 1 | 18 28 | (+) 4184 | 0.003900 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | -0.006581 |
|
||
| 5 2 3 2 | 9 1 1 1 | 28 27 | (+) 4154 | 0.004738 |
|
||
| 5 2 3 2 | 10 1 1 1 | 29 27 | (+) 4155 | -0.005253 |
|
||
| 5 2 3 2 | 10 1 1 1 | 29 27 | (-) 4155 | -0.004265 |
|
||
| 5 2 3 2 | 13 1 1 1 | 32 27 | (+) 4158 | 0.005386 |
|
||
| 5 2 3 2 | 8 2 1 1 | 27 28 | (+) 4193 | -0.007078 |
|
||
| 5 2 3 2 | 8 2 1 1 | 27 28 | (-) 4193 | 0.007964 |
|
||
| 5 2 3 2 | 10 3 1 1 | 29 29 | (-) 4235 | 0.008016 |
|
||
| 5 2 3 2 | 12 3 1 1 | 31 29 | (+) 4237 | 0.004016 |
|
||
| 5 2 3 2 | 10 5 1 1 | 29 31 | (-) 4315 | 0.006466 |
|
||
| 5 2 3 2 | 12 7 1 1 | 31 33 | (-) 4397 | -0.004711 |
|
||
| 5 2 3 2 | 14 7 1 1 | 33 33 | (-) 4399 | 0.003818 |
|
||
| 3 2 5 2 | 1 2 1 1 | 34 28 | (-) 4200 | 0.006591 |
|
||
| 8 3 2 3 | 1 1 1 1 | 17 34 | (-) 4423 | 0.003971 |
|
||
| 5 5 3 5 | 4 6 1 1 | 23 46 | (-) 4909 | -0.004590 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.003989 |
|
||
| 8 1 1 2 | 1 9 1 1 | 1 23 | (+) 5797 | -0.007938 |
|
||
| 8 1 1 2 | 2 9 1 1 | 2 23 | (+) 5798 | -0.009896 |
|
||
| 8 1 1 2 | 1 11 1 1 | 1 25 | (-) 5847 | 0.006138 |
|
||
| 7 1 2 2 | 3 8 1 1 | 9 22 | (-) 5780 | 0.004141 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.009484 |
|
||
| 7 1 2 2 | 5 10 1 1 | 11 24 | (+) 5832 | -0.005899 |
|
||
| 7 1 2 2 | 8 12 1 1 | 14 26 | (-) 5885 | 0.008029 |
|
||
| 6 1 3 2 | 2 8 1 1 | 16 22 | (+) 5787 | 0.005203 |
|
||
| 6 1 3 2 | 1 9 1 1 | 15 23 | (+) 5811 | 0.004929 |
|
||
| 6 1 3 2 | 1 10 1 1 | 15 24 | (+) 5836 | 0.004754 |
|
||
| 6 1 3 2 | 3 11 1 1 | 17 25 | (-) 5863 | 0.005334 |
|
||
| 4 1 5 2 | 1 8 1 1 | 23 22 | (+) 5794 | 0.010134 |
|
||
| 4 1 5 2 | 2 8 1 1 | 24 22 | (-) 5795 | 0.004254 |
|
||
| 4 1 5 2 | 3 8 1 1 | 25 22 | (+) 5796 | 0.015410 |
|
||
| 4 1 5 2 | 3 11 1 1 | 25 25 | (-) 5871 | -0.004159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.199129
|
||
|
||
|
||
Printed all double excitations greater than 0.003728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5338 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8428 % / 3.6234 %
|
||
|
||
||T1||/||T2|| : 4.6250
|
||
|
||
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 | | -0.935180 |
|
||
| 7 1 | 1 2 | 9 | | 0.199516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.068552 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.063448 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.114318 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.065122 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.046442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
|
||
Printed all single excitations greater than 0.195483
|
||
|
||
|
||
Printed all double excitations greater than 0.042267
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2584645494 7.0331781577
|
||
2 0.2902804343 7.8989324271
|
||
3 0.8733343629 23.7646368934
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.009412785690060
|
||
@@ 8 2 -108.977596900736941
|
||
@@ 8 3 -108.394542972137145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2511 %
|
||
|
||
Double Excitation Contribution : 2.7489 %
|
||
|
||
||T1||/||T2|| : 5.9480
|
||
|
||
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 | | 0.692958 |
|
||
| 7 2 | 1 1 | 7 | | -0.692953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.042367 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.038867 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.038870 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.042364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.197232
|
||
|
||
Printed all double excitations greater than 0.033160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6547 %
|
||
|
||
Double Excitation Contribution : 3.3453 %
|
||
|
||
||T1||/||T2|| : 5.3752
|
||
|
||
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 | | 0.691765 |
|
||
| 7 2 | 1 1 | 7 | | 0.691768 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.038095 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.044763 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.044766 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.038089 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.049559 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.049560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.196626
|
||
|
||
Printed all double excitations greater than 0.036580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3356 %
|
||
|
||
Double Excitation Contribution : 10.6644 %
|
||
|
||
||T1||/||T2|| : 2.8943
|
||
|
||
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 | | 0.663642 |
|
||
| 7 2 | 2 1 | 8 | | 0.663542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.108624 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.126386 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.126370 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.108644 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.066958 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.066953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.189035
|
||
|
||
Printed all double excitations greater than 0.065313
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2141075370 5.8261624521
|
||
2 0.2546350886 6.9289732304
|
||
3 0.8702637907 23.6810823739
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.053769798044954
|
||
@@ 8 2 -109.013242246422152
|
||
@@ 8 3 -108.397613544321231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2090 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2010 % / 0.5901 %
|
||
|
||
||T1||/||T2|| : 11.1990
|
||
|
||
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 | | 0.698042 |
|
||
| 7 2 | 1 1 | 7 | | 0.698037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.018099 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.021319 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.021320 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.018099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.199207
|
||
|
||
|
||
Printed all double excitations greater than 0.017788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9629 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2391 % / 0.7981 %
|
||
|
||
||T1||/||T2|| : 9.7683
|
||
|
||
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 | | 0.698899 |
|
||
| 7 2 | 1 1 | 7 | | -0.698895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.024663 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.024667 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.024532 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.024532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198960
|
||
|
||
|
||
Printed all double excitations greater than 0.020368
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6811 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0947 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6144 % / 2.2910 %
|
||
|
||
||T1||/||T2|| : 5.7810
|
||
|
||
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 | | 0.689686 |
|
||
| 7 2 | 2 1 | 8 | | 0.689679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.048895 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.057900 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.057898 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.048897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.197073
|
||
|
||
|
||
Printed all double excitations greater than 0.034090
|
||
|
||
|
||
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 : -109.2678773350637158
|
||
Iter. 1: Coupled cluster CCSD energy : -108.8588452168097689
|
||
Iter. 2: Coupled cluster CCSD energy : -109.0405546435754189
|
||
Iter. 3: Coupled cluster CCSD energy : -109.0466939532463897
|
||
Iter. 4: Coupled cluster CCSD energy : -109.0573003845242965
|
||
Iter. 5: Coupled cluster CCSD energy : -109.0626577333631388
|
||
Iter. 6: Coupled cluster CCSD energy : -109.0646553921578885
|
||
Iter. 7: Coupled cluster CCSD energy : -109.0652066690890507
|
||
Iter. 8: Coupled cluster CCSD energy : -109.0654302219822398
|
||
Iter. 9: Coupled cluster CCSD energy : -109.0654553740556025
|
||
Iter. 10: Coupled cluster CCSD energy : -109.0654315210805692
|
||
Iter. 11: Coupled cluster CCSD energy : -109.0654467312415647
|
||
Iter. 12: Coupled cluster CCSD energy : -109.0654423865030509
|
||
Iter. 13: Coupled cluster CCSD energy : -109.0654416000017335
|
||
Iter. 14: Coupled cluster CCSD energy : -109.0654411747871961
|
||
Iter. 15: Coupled cluster CCSD energy : -109.0654408855917268
|
||
Iter. 16: Coupled cluster CCSD energy : -109.0654407288928240
|
||
Iter. 17: Coupled cluster CCSD energy : -109.0654406626103707
|
||
Iter. 18: Coupled cluster CCSD energy : -109.0654407029954172
|
||
Iter. 19: Coupled cluster CCSD energy : -109.0654406722142085
|
||
Iter. 20: Coupled cluster CCSD energy : -109.0654406653311668
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.065440665331
|
||
Final 2-norm of the CC vector function: 2.31498981D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.5520349153
|
||
|
||
Total RSTAR energy: -109.2678773351
|
||
|
||
Total CCSD energy: -109.0654406653
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.2321535180 6.3172185750
|
||
2 0.2963913303 8.0652183646
|
||
3 0.3634106478 9.8889067632
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.833287147295067
|
||
@@ 1 2 -108.769049335057460
|
||
@@ 1 3 -108.702030017534412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9304 %
|
||
|
||
Double Excitation Contribution : 99.0696 %
|
||
|
||
||T1||/||T2|| : 0.0969
|
||
|
||
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 | | -0.060975 |
|
||
| 2 2 | 2 1 | 28 | | 0.021070 |
|
||
| 3 3 | 1 1 | 34 | | -0.060974 |
|
||
| 3 3 | 2 1 | 35 | | 0.021070 |
|
||
| 5 5 | 1 1 | 41 | | 0.023551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.400426 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.203485 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.400427 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.733625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
Printed all single excitations greater than 0.019292
|
||
|
||
Printed all double excitations greater than 0.199067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0250 %
|
||
|
||
Double Excitation Contribution : 99.9750 %
|
||
|
||
||T1||/||T2|| : 0.0158
|
||
|
||
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 | | 0.011190 |
|
||
| 3 3 | 5 1 | 38 | | 0.011190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.283801 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.567589 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.283790 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.283794 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.567589 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.283794 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.003165
|
||
|
||
Printed all double excitations greater than 0.199975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.9415 %
|
||
|
||
Double Excitation Contribution : 95.0585 %
|
||
|
||
||T1||/||T2|| : 0.2280
|
||
|
||
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 | | -0.147660 |
|
||
| 2 2 | 2 1 | 28 | | 0.049084 |
|
||
| 3 3 | 1 1 | 34 | | 0.147661 |
|
||
| 3 3 | 2 1 | 35 | | -0.049080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.220167 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.220169 |
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.611212 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.611216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9447
|
||
|
||
Printed all single excitations greater than 0.044459
|
||
|
||
Printed all double excitations greater than 0.194996
|
||
|
||
--------------------------
|
||
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 0.4148202204 11.2878323965
|
||
2 0.4245240560 11.5518871947
|
||
3 0.5376649094 14.6306064272
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.650620444891274
|
||
@@ 1 2 -108.640916609312910
|
||
@@ 1 3 -108.527775755883539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.5375 %
|
||
|
||
Double Excitation Contribution (+/-): 3.3938 % / 87.0687 %
|
||
|
||
||T1||/||T2|| : 0.3247
|
||
|
||
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 | | -0.298435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.632798 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.632798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9434
|
||
|
||
|
||
Printed all single excitations greater than 0.061766
|
||
|
||
|
||
Printed all double excitations greater than 0.190224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0119 %
|
||
|
||
Double Excitation Contribution (+/-): 65.2388 % / 32.7493 %
|
||
|
||
||T1||/||T2|| : 0.1433
|
||
|
||
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 | | -0.050926 |
|
||
| 1 1 | 2 2 | 15 | | -0.031587 |
|
||
| 2 2 | 1 1 | 27 | | 0.044469 |
|
||
| 3 3 | 1 1 | 34 | | 0.044469 |
|
||
| 5 5 | 1 1 | 41 | | 0.101413 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.254925 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.316296 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.254925 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.316296 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.712654 |
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.228387 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.228387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.028369
|
||
|
||
|
||
Printed all double excitations greater than 0.197978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5996 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9336 % / 4.4668 %
|
||
|
||
||T1||/||T2|| : 4.1854
|
||
|
||
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 | | -0.199524 |
|
||
| 5 5 | 1 1 | 41 | | 0.928176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.070510 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.075155 |
|
||
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.070510 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.075155 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.076278 |
|
||
| 5 6 2 1 | 1 1 1 1 | 17 1 | (-) 5033 | -0.067067 |
|
||
| 5 7 3 1 | 1 1 1 1 | 20 1 | (-) 5907 | -0.067067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
|
||
Printed all single excitations greater than 0.194525
|
||
|
||
|
||
Printed all double excitations greater than 0.046477
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3375259257 9.1845476455
|
||
2 0.3798050261 10.3350204887
|
||
3 0.4306513155 11.7186184066
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.727914739615869
|
||
@@ 2 2 -108.685635639281145
|
||
@@ 2 3 -108.634789349832815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.5976 %
|
||
|
||
Double Excitation Contribution : 84.4024 %
|
||
|
||
||T1||/||T2|| : 0.4299
|
||
|
||
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 | | 0.091383 |
|
||
| 6 5 | 1 1 | 31 | | 0.377431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.689583 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.191890 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.526462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.078988
|
||
|
||
Printed all double excitations greater than 0.183742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0304 %
|
||
|
||
Double Excitation Contribution : 99.9696 %
|
||
|
||
||T1||/||T2|| : 0.0175
|
||
|
||
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 | | 0.007870 |
|
||
| 1 2 | 8 1 | 22 | | 0.006608 |
|
||
| 2 1 | 5 2 | 12 | | 0.009538 |
|
||
| 4 3 | 1 1 | 28 | | 0.007867 |
|
||
| 4 3 | 2 1 | 29 | | 0.006608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.476125 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.476114 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.476113 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.476114 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9524
|
||
|
||
Printed all single excitations greater than 0.003490
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.5261 %
|
||
|
||
Double Excitation Contribution : 93.4739 %
|
||
|
||
||T1||/||T2|| : 0.2642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | -0.244068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.331476 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.803271 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.311265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9548
|
||
|
||
Printed all single excitations greater than 0.051092
|
||
|
||
Printed all double excitations greater than 0.193364
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3004523207 8.1757235354
|
||
2 0.3499587977 9.5228633019
|
||
3 0.3955647639 10.7638647693
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.764988344627341
|
||
@@ 2 2 -108.715481867628327
|
||
@@ 2 3 -108.669875901470022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1757 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7800 %
|
||
|
||
Double Excitation Contribution (+/-): 5.0670 % / 93.1531 %
|
||
|
||
||T1||/||T2|| : 0.1346
|
||
|
||
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 | | 0.120576 |
|
||
| 2 1 | 2 2 | 9 | | -0.038656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.627999 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.214953 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.662776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9465
|
||
|
||
|
||
Printed all single excitations greater than 0.026683
|
||
|
||
|
||
Printed all double excitations greater than 0.198212
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 55.6643 %
|
||
|
||
Double Excitation Contribution (+/-): 14.5098 % / 29.8259 %
|
||
|
||
||T1||/||T2|| : 1.1205
|
||
|
||
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 | | 0.735600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.196768 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.372955 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.411648 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.251427 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.149217
|
||
|
||
|
||
Printed all double excitations greater than 0.133170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.1872 %
|
||
|
||
Double Excitation Contribution (+/-): 8.6641 % / 15.1487 %
|
||
|
||
||T1||/||T2|| : 1.7887
|
||
|
||
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 | | 0.860810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.112005 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.281583 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.199834 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.241358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
|
||
Printed all single excitations greater than 0.174571
|
||
|
||
|
||
Printed all double excitations greater than 0.097597
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3375258416 9.1845453555
|
||
2 0.3798049835 10.3350193313
|
||
3 0.4306513013 11.7186180188
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.727914823768657
|
||
@@ 3 2 -108.685635681816166
|
||
@@ 3 3 -108.634789364080746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.5976 %
|
||
|
||
Double Excitation Contribution : 84.4024 %
|
||
|
||
||T1||/||T2|| : 0.4299
|
||
|
||
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 | | 0.091383 |
|
||
| 7 5 | 1 1 | 31 | | 0.377430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.191890 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.689583 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.526463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.078987
|
||
|
||
Printed all double excitations greater than 0.183742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0304 %
|
||
|
||
Double Excitation Contribution : 99.9696 %
|
||
|
||
||T1||/||T2|| : 0.0175
|
||
|
||
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 | | 0.007868 |
|
||
| 1 3 | 8 1 | 25 | | 0.006608 |
|
||
| 3 1 | 5 2 | 12 | | -0.009539 |
|
||
| 4 2 | 1 1 | 15 | | -0.007868 |
|
||
| 4 2 | 2 1 | 16 | | -0.006608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.476116 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.476110 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.476115 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.476119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9524
|
||
|
||
Printed all single excitations greater than 0.003490
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.5261 %
|
||
|
||
Double Excitation Contribution : 93.4739 %
|
||
|
||
||T1||/||T2|| : 0.2642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | -0.244069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.331476 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.311264 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.803271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9548
|
||
|
||
Printed all single excitations greater than 0.051092
|
||
|
||
Printed all double excitations greater than 0.193364
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3004523211 8.1757235461
|
||
2 0.3499587955 9.5228632410
|
||
3 0.3955645836 10.7638598642
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.764988344234439
|
||
@@ 3 2 -108.715481869867403
|
||
@@ 3 3 -108.669876081730578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1757 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7800 %
|
||
|
||
Double Excitation Contribution (+/-): 5.0670 % / 93.1531 %
|
||
|
||
||T1||/||T2|| : 0.1346
|
||
|
||
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 | | -0.120576 |
|
||
| 3 1 | 2 2 | 9 | | 0.038655 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.627978 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.214953 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.662796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9465
|
||
|
||
|
||
Printed all single excitations greater than 0.026683
|
||
|
||
|
||
Printed all double excitations greater than 0.198212
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 55.6643 %
|
||
|
||
Double Excitation Contribution (+/-): 14.5098 % / 29.8259 %
|
||
|
||
||T1||/||T2|| : 1.1205
|
||
|
||
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 | | 0.735600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.411633 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.196783 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.372955 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.251443 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.149217
|
||
|
||
|
||
Printed all double excitations greater than 0.133170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.1877 %
|
||
|
||
Double Excitation Contribution (+/-): 8.6642 % / 15.1481 %
|
||
|
||
||T1||/||T2|| : 1.7887
|
||
|
||
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 | | 0.860812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.199608 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.111779 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.281585 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | 0.241573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
|
||
Printed all single excitations greater than 0.174571
|
||
|
||
|
||
Printed all double excitations greater than 0.097596
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2963911825 8.0652143431
|
||
2 0.3634142723 9.8890053903
|
||
3 0.3739273729 10.1750814110
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.769049482844224
|
||
@@ 4 2 -108.702026393053899
|
||
@@ 4 3 -108.691513292417284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0189 %
|
||
|
||
Double Excitation Contribution : 99.9811 %
|
||
|
||
||T1||/||T2|| : 0.0138
|
||
|
||
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 | | -0.009732 |
|
||
| 3 2 | 5 1 | 11 | | 0.009732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493536 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493536 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493536 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
Printed all single excitations greater than 0.002753
|
||
|
||
Printed all double excitations greater than 0.199981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7489 %
|
||
|
||
Double Excitation Contribution : 97.2511 %
|
||
|
||
||T1||/||T2|| : 0.1681
|
||
|
||
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 | | -0.110132 |
|
||
| 2 3 | 2 1 | 15 | | 0.036610 |
|
||
| 3 2 | 1 1 | 7 | | -0.110132 |
|
||
| 3 2 | 2 1 | 8 | | 0.036610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.208153 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.475724 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.435990 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.475724 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.435990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9503
|
||
|
||
Printed all single excitations greater than 0.033160
|
||
|
||
Printed all double excitations greater than 0.197232
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0181 %
|
||
|
||
Double Excitation Contribution : 99.9819 %
|
||
|
||
||T1||/||T2|| : 0.0135
|
||
|
||
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 | | -0.007508 |
|
||
| 2 3 | 5 1 | 18 | | -0.005101 |
|
||
| 3 2 | 1 1 | 7 | | -0.007508 |
|
||
| 3 2 | 5 1 | 11 | | -0.005101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.468608 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.517561 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.468607 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.517561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.002693
|
||
|
||
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 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 0.2317343457 6.3058123153
|
||
2 0.2927012743 7.9648068331
|
||
3 0.3889470575 10.5837878189
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.833706319637145
|
||
@@ 4 2 -108.772739391055239
|
||
@@ 4 3 -108.676493607832782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1793 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0657 % / 99.7550 %
|
||
|
||
||T1||/||T2|| : 0.0424
|
||
|
||
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 | | 0.027055 |
|
||
| 2 3 | 5 1 | 18 | | 0.009470 |
|
||
| 3 2 | 1 1 | 7 | | 0.027055 |
|
||
| 3 2 | 5 1 | 11 | | 0.009470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.489236 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.487110 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.489236 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.487110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.008469
|
||
|
||
|
||
Printed all double excitations greater than 0.199821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6134 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1481 % / 99.2385 %
|
||
|
||
||T1||/||T2|| : 0.0786
|
||
|
||
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 | | -0.053428 |
|
||
| 3 2 | 1 1 | 7 | | 0.053428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.493069 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.482629 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.493069 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.482629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.015663
|
||
|
||
|
||
Printed all double excitations greater than 0.199386
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.9954 %
|
||
|
||
Double Excitation Contribution (+/-): 10.0449 % / 83.9597 %
|
||
|
||
||T1||/||T2|| : 0.2525
|
||
|
||
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 | | 0.162069 |
|
||
| 2 3 | 2 1 | 15 | | -0.056690 |
|
||
| 3 2 | 1 1 | 7 | | -0.162069 |
|
||
| 3 2 | 2 1 | 8 | | 0.056690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.274467 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.403358 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (+) 4643 | 0.206092 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.410933 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.403358 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (+) 5099 | -0.206089 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.410933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9393
|
||
|
||
|
||
Printed all single excitations greater than 0.048971
|
||
|
||
|
||
Printed all double excitations greater than 0.193912
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1821319129 4.9560614594
|
||
2 0.2711035849 7.3771038101
|
||
3 0.5641058200 15.3501002021
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.883308752410016
|
||
@@ 5 2 -108.794337080404148
|
||
@@ 5 3 -108.501334845368334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6568 %
|
||
|
||
Double Excitation Contribution : 5.3432 %
|
||
|
||
||T1||/||T2|| : 4.2090
|
||
|
||
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 | | -0.683235 |
|
||
| 7 3 | 1 1 | 37 | | 0.683235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.093588 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.093588 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.063146 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.063146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.194583
|
||
|
||
Printed all double excitations greater than 0.046231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9735 %
|
||
|
||
Double Excitation Contribution : 5.0265 %
|
||
|
||
||T1||/||T2|| : 4.3468
|
||
|
||
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 | | 0.711046 |
|
||
| 6 2 | 1 1 | 29 | | -0.456858 |
|
||
| 7 3 | 1 1 | 37 | | -0.456858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.070507 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.056146 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.056146 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.045947 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.045947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.194909
|
||
|
||
Printed all double excitations greater than 0.044840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2719 %
|
||
|
||
Double Excitation Contribution : 8.7281 %
|
||
|
||
||T1||/||T2|| : 3.2338
|
||
|
||
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 | | 0.299734 |
|
||
| 5 1 | 1 2 | 15 | | 0.616929 |
|
||
| 5 1 | 2 2 | 16 | | 0.322353 |
|
||
| 6 2 | 1 1 | 29 | | 0.373658 |
|
||
| 7 3 | 1 1 | 37 | | 0.373658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.112083 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.089239 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.089239 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.100099 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.100099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9498
|
||
|
||
Printed all single excitations greater than 0.191073
|
||
|
||
Printed all double excitations greater than 0.059087
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.0154796804 0.4212235312
|
||
2 0.0968402182 2.6351563844
|
||
3 0.2561802451 6.9710190766
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.049960984917234
|
||
@@ 5 2 -108.968600447131934
|
||
@@ 5 3 -108.809260420225201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.4212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4398 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1564 % / 0.4038 %
|
||
|
||
||T1||/||T2|| : 13.3232
|
||
|
||
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 | | 0.691121 |
|
||
| 7 3 | 1 1 | 37 | | 0.691121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005127 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.003699 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005127 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.003699 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008962 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006277 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005682 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003010 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.008962 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006277 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005682 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003010 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.005072 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003807 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003845 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003188 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005749 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004790 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004280 |
|
||
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | -0.003277 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003919 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.006639 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003919 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003807 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004790 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004280 |
|
||
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003277 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003314 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003821 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003194 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.008791 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.005072 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.006438 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.008753 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003790 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.006639 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003845 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.005749 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003188 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004508 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004508 |
|
||
| 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | 0.003020 |
|
||
| 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | 0.003020 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008314 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003450 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004026 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004026 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005661 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011727 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.006367 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004169 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011727 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004169 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003584 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003433 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003108 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003503 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.007297 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.004953 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003003 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006615 |
|
||
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004615 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004379 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012159 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.011984 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003124 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012159 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003003 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007944 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004379 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004599 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008314 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011727 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003503 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004026 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005661 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004169 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003450 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011727 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.006367 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004169 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003433 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003108 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003584 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004026 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003003 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012159 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.007297 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006615 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004953 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003003 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007944 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004379 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.011984 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012159 |
|
||
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004615 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004379 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003124 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004599 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008791 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.006438 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.008753 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003790 |
|
||
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003314 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003821 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.199439
|
||
|
||
|
||
Printed all double excitations greater than 0.002994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3039 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0842 % / 0.6118 %
|
||
|
||
||T1||/||T2|| : 11.9443
|
||
|
||
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 | | 0.698216 |
|
||
| 7 3 | 1 1 | 37 | | -0.698216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.023219 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.023219 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.199303
|
||
|
||
|
||
Printed all double excitations greater than 0.016686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0159 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1512 % / 0.8329 %
|
||
|
||
||T1||/||T2|| : 10.0310
|
||
|
||
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 | | 0.961693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.029608 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.029608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.199014
|
||
|
||
|
||
Printed all double excitations greater than 0.019840
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1790579871 4.8724156821
|
||
2 0.3111416914 8.4665961079
|
||
3 0.5554942742 15.1157681227
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.886382678260091
|
||
@@ 6 2 -108.754298973949247
|
||
@@ 6 3 -108.509946391094644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5485 %
|
||
|
||
Double Excitation Contribution : 5.4515 %
|
||
|
||
||T1||/||T2|| : 4.1646
|
||
|
||
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 | | 0.964136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.067181 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.111496 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.062040 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.049423 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.047775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.194472
|
||
|
||
Printed all double excitations greater than 0.046697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8126 %
|
||
|
||
Double Excitation Contribution : 4.1874 %
|
||
|
||
||T1||/||T2|| : 4.7834
|
||
|
||
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 | | 0.961612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.044683 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.050724 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | 0.055325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.195768
|
||
|
||
Printed all double excitations greater than 0.040926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1158 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.5323 %
|
||
|
||
Double Excitation Contribution : 45.4677 %
|
||
|
||
||T1||/||T2|| : 1.0952
|
||
|
||
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 | | -0.711912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.492459 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.182355 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.318699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9403
|
||
|
||
Printed all single excitations greater than 0.147692
|
||
|
||
Printed all double excitations greater than 0.134860
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1332703136 3.6264697084
|
||
2 0.2625769512 7.1450823043
|
||
3 0.5698069362 15.5052354676
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.932170351686921
|
||
@@ 6 2 -108.802863714113784
|
||
@@ 6 3 -108.495633729089093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8564 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1391 % / 1.0045 %
|
||
|
||
||T1||/||T2|| : 9.2974
|
||
|
||
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 | | 0.979461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.026193 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.036655 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.030414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.198853
|
||
|
||
|
||
Printed all double excitations greater than 0.021388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0545 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1085 % / 0.8370 %
|
||
|
||
||T1||/||T2|| : 10.2354
|
||
|
||
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 | | 0.969987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.021942 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.020548 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.020697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
|
||
Printed all single excitations greater than 0.199052
|
||
|
||
|
||
Printed all double excitations greater than 0.019447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5052 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5865 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1831 % / 11.2304 %
|
||
|
||
||T1||/||T2|| : 2.7860
|
||
|
||
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 | | -0.921265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.078288 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.132290 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.074928 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.235569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
|
||
Printed all single excitations greater than 0.188241
|
||
|
||
|
||
Printed all double excitations greater than 0.067568
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1790579871 4.8724156821
|
||
2 0.3111416914 8.4665961079
|
||
3 0.5554942742 15.1157681227
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.886382678260091
|
||
@@ 7 2 -108.754298973949247
|
||
@@ 7 3 -108.509946391094658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5485 %
|
||
|
||
Double Excitation Contribution : 5.4515 %
|
||
|
||
||T1||/||T2|| : 4.1646
|
||
|
||
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 | | 0.964136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.067181 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.062040 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.049423 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.111496 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.047775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.194472
|
||
|
||
Printed all double excitations greater than 0.046697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8126 %
|
||
|
||
Double Excitation Contribution : 4.1874 %
|
||
|
||
||T1||/||T2|| : 4.7834
|
||
|
||
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 | | 0.961612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.044683 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.050724 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | 0.055325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.195768
|
||
|
||
Printed all double excitations greater than 0.040926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1158 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.5323 %
|
||
|
||
Double Excitation Contribution : 45.4677 %
|
||
|
||
||T1||/||T2|| : 1.0952
|
||
|
||
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 | | -0.711912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.182355 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.492459 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.318699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9403
|
||
|
||
Printed all single excitations greater than 0.147692
|
||
|
||
Printed all double excitations greater than 0.134860
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1332703136 3.6264697084
|
||
2 0.2625769512 7.1450823043
|
||
3 0.5698069362 15.5052354676
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.932170351686935
|
||
@@ 7 2 -108.802863714113784
|
||
@@ 7 3 -108.495633729089093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8564 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1391 % / 1.0045 %
|
||
|
||
||T1||/||T2|| : 9.2974
|
||
|
||
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 | | 0.979461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.036655 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.030414 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.026193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.198853
|
||
|
||
|
||
Printed all double excitations greater than 0.021388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0545 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1085 % / 0.8370 %
|
||
|
||
||T1||/||T2|| : 10.2354
|
||
|
||
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 | | 0.969987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.021942 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.020548 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.020697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
|
||
Printed all single excitations greater than 0.199052
|
||
|
||
|
||
Printed all double excitations greater than 0.019447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5052 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5865 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1831 % / 11.2304 %
|
||
|
||
||T1||/||T2|| : 2.7860
|
||
|
||
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 | | -0.921265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.132290 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.078288 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.074928 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.235569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
|
||
Printed all single excitations greater than 0.188241
|
||
|
||
|
||
Printed all double excitations greater than 0.067568
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1584276739 4.3110363040
|
||
2 0.1821319497 4.9560624595
|
||
3 0.7987119720 21.7340583427
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.907012991429255
|
||
@@ 8 2 -108.883308715655346
|
||
@@ 8 3 -108.266728693350075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3692 %
|
||
|
||
Double Excitation Contribution : 3.6308 %
|
||
|
||
||T1||/||T2|| : 5.1519
|
||
|
||
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 | | 0.689031 |
|
||
| 7 2 | 1 1 | 7 | | -0.689031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.045945 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.039019 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.039019 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.045945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.196336
|
||
|
||
Printed all double excitations greater than 0.038109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6569 %
|
||
|
||
Double Excitation Contribution : 5.3431 %
|
||
|
||
||T1||/||T2|| : 4.2090
|
||
|
||
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 | | 0.683236 |
|
||
| 7 2 | 1 1 | 7 | | 0.683236 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.047430 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.052555 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.052555 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.047430 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.063145 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.063145 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.050611 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.050611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.194584
|
||
|
||
Printed all double excitations greater than 0.046230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.8458 %
|
||
|
||
Double Excitation Contribution : 24.1542 %
|
||
|
||
||T1||/||T2|| : 1.7720
|
||
|
||
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 | | 0.609835 |
|
||
| 7 2 | 2 1 | 8 | | 0.609819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.162090 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.137204 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.137201 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.162094 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.110149 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.177055 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.177058 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.110151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.174179
|
||
|
||
Printed all double excitations greater than 0.098294
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.0968402709 2.6351578171
|
||
2 0.1381169633 3.7583537543
|
||
3 0.7204933258 19.6056207102
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.968600394481030
|
||
@@ 8 2 -108.927323702030620
|
||
@@ 8 3 -108.344947339490815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3039 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0842 % / 0.6118 %
|
||
|
||
||T1||/||T2|| : 11.9444
|
||
|
||
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 | | 0.698215 |
|
||
| 7 2 | 1 1 | 7 | | 0.698215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.017577 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.017577 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.199303
|
||
|
||
|
||
Printed all double excitations greater than 0.016686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8663 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0983 % / 1.0354 %
|
||
|
||
||T1||/||T2|| : 9.3384
|
||
|
||
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 | | 0.697931 |
|
||
| 7 2 | 1 1 | 7 | | -0.697931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.023684 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.023684 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.031059 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.031059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.198863
|
||
|
||
|
||
Printed all double excitations greater than 0.021295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7112 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8326 % / 95.4562 %
|
||
|
||
||T1||/||T2|| : 0.1963
|
||
|
||
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 | | 0.049882 |
|
||
| 6 3 | 2 1 | 16 | | -0.060523 |
|
||
| 7 2 | 2 1 | 8 | | -0.060522 |
|
||
| 8 1 | 1 2 | 4 | | -0.160262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.664683 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.664684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
|
||
Printed all single excitations greater than 0.038529
|
||
|
||
|
||
Printed all double excitations greater than 0.196254
|
||
|
||
|
||
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 : -109.0654406653311668
|
||
Iter. 1: Coupled cluster CC3 energy : -109.1521302699929805
|
||
Iter. 2: Coupled cluster CC3 energy : -109.1214962347452229
|
||
Iter. 3: Coupled cluster CC3 energy : -109.1241091574327697
|
||
Iter. 4: Coupled cluster CC3 energy : -109.1262792908572692
|
||
Iter. 5: Coupled cluster CC3 energy : -109.1273511681879143
|
||
Iter. 6: Coupled cluster CC3 energy : -109.1282632720721182
|
||
Iter. 7: Coupled cluster CC3 energy : -109.1287866513031872
|
||
Iter. 8: Coupled cluster CC3 energy : -109.1288483905023270
|
||
Iter. 9: Coupled cluster CC3 energy : -109.1288579908503920
|
||
Iter. 10: Coupled cluster CC3 energy : -109.1288528072019659
|
||
Iter. 11: Coupled cluster CC3 energy : -109.1288569911016992
|
||
Iter. 12: Coupled cluster CC3 energy : -109.1288578557750100
|
||
Iter. 13: Coupled cluster CC3 energy : -109.1288590995144574
|
||
Iter. 14: Coupled cluster CC3 energy : -109.1288598004769597
|
||
Iter. 15: Coupled cluster CC3 energy : -109.1288600612427473
|
||
Iter. 16: Coupled cluster CC3 energy : -109.1288601671535901
|
||
Iter. 17: Coupled cluster CC3 energy : -109.1288601670633227
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.128860167063
|
||
Final 2-norm of the CC vector function: 3.41416889D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.5520349153
|
||
|
||
Total RSTAR energy: -109.0654406653
|
||
|
||
Total CC3 energy: -109.1288601671
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.363411
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1696738979 4.6170616256
|
||
2 0.2452091651 6.6724808024
|
||
3 0.2982139862 8.1148153546
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.959186269184642
|
||
@@ 1 2 -108.883651001998828
|
||
@@ 1 3 -108.830646180889232
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6777 %
|
||
|
||
Double Excitation Contribution : 99.3223 %
|
||
|
||
||T1||/||T2|| : 0.0826
|
||
|
||
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 | | -0.052439 |
|
||
| 2 2 | 2 1 | 28 | | 0.018821 |
|
||
| 3 3 | 1 1 | 34 | | -0.052439 |
|
||
| 3 3 | 2 1 | 35 | | 0.018821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.402070 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.223457 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.402070 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.715194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9439
|
||
|
||
Printed all single excitations greater than 0.016464
|
||
|
||
Printed all double excitations greater than 0.199321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0241 %
|
||
|
||
Double Excitation Contribution : 99.9759 %
|
||
|
||
||T1||/||T2|| : 0.0155
|
||
|
||
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 | | 0.010967 |
|
||
| 3 3 | 5 1 | 38 | | 0.010967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.283518 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.567044 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.283518 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.283521 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.567049 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.283521 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.003102
|
||
|
||
Printed all double excitations greater than 0.199976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3445 %
|
||
|
||
Double Excitation Contribution : 98.6555 %
|
||
|
||
||T1||/||T2|| : 0.1167
|
||
|
||
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 | | -0.074956 |
|
||
| 2 2 | 2 1 | 28 | | 0.028235 |
|
||
| 3 3 | 1 1 | 34 | | 0.074956 |
|
||
| 3 3 | 2 1 | 35 | | -0.028235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.509750 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.509748 |
|
||
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.199450 |
|
||
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.199449 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.354262 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.354265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9290
|
||
|
||
Printed all single excitations greater than 0.023190
|
||
|
||
Printed all double excitations greater than 0.198651
|
||
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= 0.298214
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171973 4.679631
|
||
2 0.247302 6.729434
|
||
3 0.300950 8.189278
|
||
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= 0.300950
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171878 4.677051
|
||
2 0.247216 6.727096
|
||
3 0.300842 8.186318
|
||
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= 0.300842
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171882 4.677153
|
||
2 0.247220 6.727189
|
||
3 0.300846 8.186434
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.828014228421452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6909 %
|
||
|
||
Double Excitation Contribution : 99.3091 %
|
||
|
||
||T1||/||T2|| : 0.0834
|
||
|
||
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 | | -0.053006 |
|
||
| 2 2 | 2 1 | 28 | | 0.018963 |
|
||
| 3 3 | 1 1 | 34 | | -0.053006 |
|
||
| 3 3 | 2 1 | 35 | | 0.018963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.402230 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.223306 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.402230 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.715134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9440
|
||
|
||
Printed all single excitations greater than 0.016624
|
||
|
||
Printed all double excitations greater than 0.199308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0241 %
|
||
|
||
Double Excitation Contribution : 99.9759 %
|
||
|
||
||T1||/||T2|| : 0.0155
|
||
|
||
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 | | 0.010976 |
|
||
| 3 3 | 5 1 | 38 | | 0.010976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.283520 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.567037 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.283520 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.283519 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.567036 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.283519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.003105
|
||
|
||
Printed all double excitations greater than 0.199976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4414 %
|
||
|
||
Double Excitation Contribution : 98.5586 %
|
||
|
||
||T1||/||T2|| : 0.1209
|
||
|
||
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 | | -0.077814 |
|
||
| 2 2 | 2 1 | 28 | | 0.028981 |
|
||
| 3 3 | 1 1 | 34 | | 0.077814 |
|
||
| 3 3 | 2 1 | 35 | | -0.028981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.515469 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.515470 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.345321 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.345320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8853
|
||
|
||
Printed all single excitations greater than 0.024012
|
||
|
||
Printed all double excitations greater than 0.198553
|
||
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= 0.247220
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173707 4.726816
|
||
2 0.248869 6.772060
|
||
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= 0.248869
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173652 4.725322
|
||
2 0.248819 6.770704
|
||
|
||
Converged root to diff. 0.000050 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.880041373062653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7011 %
|
||
|
||
Double Excitation Contribution : 99.2989 %
|
||
|
||
||T1||/||T2|| : 0.0840
|
||
|
||
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 | | -0.053432 |
|
||
| 2 2 | 2 1 | 28 | | 0.019071 |
|
||
| 3 3 | 1 1 | 34 | | -0.053432 |
|
||
| 3 3 | 2 1 | 35 | | 0.019071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.402354 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.223196 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.402354 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.715073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9441
|
||
|
||
Printed all single excitations greater than 0.016746
|
||
|
||
Printed all double excitations greater than 0.199298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0241 %
|
||
|
||
Double Excitation Contribution : 99.9759 %
|
||
|
||
||T1||/||T2|| : 0.0155
|
||
|
||
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 | | 0.010982 |
|
||
| 3 3 | 5 1 | 38 | | 0.010982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.283518 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.567033 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.283518 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.283517 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.567032 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.283517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.003106
|
||
|
||
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= 0.173652
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.176070 4.791105
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.176070
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175994 4.789027
|
||
|
||
Converged root to diff. 0.000076 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.952866666459840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7148 %
|
||
|
||
Double Excitation Contribution : 99.2852 %
|
||
|
||
||T1||/||T2|| : 0.0849
|
||
|
||
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 | | -0.053996 |
|
||
| 2 2 | 2 1 | 28 | | 0.019219 |
|
||
| 3 3 | 1 1 | 34 | | -0.053996 |
|
||
| 3 3 | 2 1 | 35 | | 0.019219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.402552 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.223025 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.402552 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.714993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9443
|
||
|
||
Printed all single excitations greater than 0.016909
|
||
|
||
Printed all double excitations greater than 0.199284
|
||
|
||
--------------------------
|
||
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= 0.537665
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3226080640 8.7786119779
|
||
2 0.3415490837 9.2940233429
|
||
3 0.5193320664 14.1317443907
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.806252103095176
|
||
@@ 1 2 -108.787311083372913
|
||
@@ 1 3 -108.609528100686489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.3199 %
|
||
|
||
Double Excitation Contribution (+/-): 3.7529 % / 90.9272 %
|
||
|
||
||T1||/||T2|| : 0.2370
|
||
|
||
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 | | -0.222708 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.647238 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.647238 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9420
|
||
|
||
|
||
Printed all single excitations greater than 0.046130
|
||
|
||
|
||
Printed all double excitations greater than 0.194607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2394 %
|
||
|
||
Double Excitation Contribution (+/-): 63.8552 % / 34.9054 %
|
||
|
||
||T1||/||T2|| : 0.1120
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.035186 |
|
||
| 1 1 | 2 2 | 15 | | -0.022909 |
|
||
| 1 1 | 4 2 | 17 | | -0.025764 |
|
||
| 5 5 | 1 1 | 41 | | 0.089823 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.279564 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.354255 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.279564 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.354255 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.680973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9389
|
||
|
||
|
||
Printed all single excitations greater than 0.022265
|
||
|
||
|
||
Printed all double excitations greater than 0.198757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.7052 %
|
||
|
||
Double Excitation Contribution (+/-): 5.8395 % / 14.4553 %
|
||
|
||
||T1||/||T2|| : 1.9818
|
||
|
||
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 | | -0.216571 |
|
||
| 5 5 | 1 1 | 41 | | 0.831197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.112438 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.213576 |
|
||
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.112438 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.213576 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.195035 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9446
|
||
|
||
|
||
Printed all single excitations greater than 0.178556
|
||
|
||
|
||
Printed all double excitations greater than 0.090099
|
||
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= 0.519332
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.323496 8.802773
|
||
2 0.342560 9.321532
|
||
3 0.519823 14.145093
|
||
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= 0.519823
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.323473 8.802145
|
||
2 0.342533 9.320801
|
||
3 0.519824 14.145124
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.609036406229691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.3168 %
|
||
|
||
Double Excitation Contribution (+/-): 3.6338 % / 91.0494 %
|
||
|
||
||T1||/||T2|| : 0.2370
|
||
|
||
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 | | -0.222577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.647857 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.647857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9429
|
||
|
||
|
||
Printed all single excitations greater than 0.046116
|
||
|
||
|
||
Printed all double excitations greater than 0.194611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2602 %
|
||
|
||
Double Excitation Contribution (+/-): 63.9813 % / 34.7585 %
|
||
|
||
||T1||/||T2|| : 0.1130
|
||
|
||
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 | | -0.035290 |
|
||
| 1 1 | 2 2 | 15 | | -0.023066 |
|
||
| 1 1 | 4 2 | 17 | | -0.025677 |
|
||
| 5 5 | 1 1 | 41 | | 0.091189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.279766 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.354585 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.279766 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.354585 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.681733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9400
|
||
|
||
|
||
Printed all single excitations greater than 0.022452
|
||
|
||
|
||
Printed all double excitations greater than 0.198736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.2443 %
|
||
|
||
Double Excitation Contribution (+/-): 5.6023 % / 14.1534 %
|
||
|
||
||T1||/||T2|| : 2.0154
|
||
|
||
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 | | -0.216893 |
|
||
| 5 5 | 1 1 | 41 | | 0.834461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.111556 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.210570 |
|
||
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.111555 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.210570 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.192054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9454
|
||
|
||
|
||
Printed all single excitations greater than 0.179158
|
||
|
||
|
||
Printed all double excitations greater than 0.088895
|
||
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= 0.342533
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.331296 9.015013
|
||
2 0.351448 9.563394
|
||
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= 0.351448
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.330933 9.005140
|
||
2 0.351034 9.552111
|
||
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= 0.351034
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.330949 9.005585
|
||
2 0.351053 9.552628
|
||
|
||
Converged root to diff. -0.000019 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.777807543677937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.3014 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7724 % / 91.9263 %
|
||
|
||
||T1||/||T2|| : 0.2366
|
||
|
||
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 | | -0.221765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.652255 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.652255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9487
|
||
|
||
|
||
Printed all single excitations greater than 0.046049
|
||
|
||
|
||
Printed all double excitations greater than 0.194626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4535 %
|
||
|
||
Double Excitation Contribution (+/-): 64.8879 % / 33.6585 %
|
||
|
||
||T1||/||T2|| : 0.1214
|
||
|
||
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 | | -0.036285 |
|
||
| 1 1 | 2 2 | 15 | | -0.024299 |
|
||
| 1 1 | 4 2 | 17 | | -0.024980 |
|
||
| 5 5 | 1 1 | 41 | | 0.102356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.281161 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.356915 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.281161 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.356916 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.687239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9477
|
||
|
||
|
||
Printed all single excitations greater than 0.024112
|
||
|
||
|
||
Printed all double excitations greater than 0.198541
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.330949
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.331765 9.027782
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.331765
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.331733 9.026922
|
||
|
||
Converged root to diff. 0.000032 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.797126871451923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.3012 %
|
||
|
||
Double Excitation Contribution (+/-): 2.6907 % / 92.0081 %
|
||
|
||
||T1||/||T2|| : 0.2366
|
||
|
||
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 | | -0.221723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.652658 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.652666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
|
||
Printed all single excitations greater than 0.046049
|
||
|
||
|
||
Printed all double excitations greater than 0.194627
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.430651
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2559883399 6.9657970707
|
||
2 0.3042270002 8.2784377889
|
||
3 0.3512209707 9.5572087765
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.872871827146881
|
||
@@ 2 2 -108.824633166884851
|
||
@@ 2 3 -108.777639196355693
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.5302 %
|
||
|
||
Double Excitation Contribution : 93.4698 %
|
||
|
||
||T1||/||T2|| : 0.2643
|
||
|
||
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 | | 0.071533 |
|
||
| 6 5 | 1 1 | 31 | | 0.239535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.713944 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.227541 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.567217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.051108
|
||
|
||
Printed all double excitations greater than 0.193360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0271 %
|
||
|
||
Double Excitation Contribution : 99.9729 %
|
||
|
||
||T1||/||T2|| : 0.0165
|
||
|
||
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 | | 0.007449 |
|
||
| 1 2 | 8 1 | 22 | | 0.005652 |
|
||
| 2 1 | 5 2 | 12 | | 0.009547 |
|
||
| 4 3 | 1 1 | 28 | | 0.007449 |
|
||
| 4 3 | 2 1 | 29 | | 0.005652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.488030 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.488030 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.488030 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.488030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.003290
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9463 %
|
||
|
||
Double Excitation Contribution : 99.0537 %
|
||
|
||
||T1||/||T2|| : 0.0977
|
||
|
||
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 | | -0.036069 |
|
||
| 6 5 | 1 1 | 31 | | -0.084552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.430019 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.825983 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.225969 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.019455
|
||
|
||
Printed all double excitations greater than 0.199051
|
||
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= 0.351221
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.259922 7.072844
|
||
2 0.307975 8.380433
|
||
3 0.355056 9.661556
|
||
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= 0.355056
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.259742 7.067934
|
||
2 0.307801 8.375679
|
||
3 0.354878 9.656709
|
||
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= 0.354878
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.259751 7.068180
|
||
2 0.307809 8.375901
|
||
3 0.354886 9.656934
|
||
|
||
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 -108.773974363997254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.7710 %
|
||
|
||
Double Excitation Contribution : 93.2290 %
|
||
|
||
||T1||/||T2|| : 0.2695
|
||
|
||
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 | | 0.072785 |
|
||
| 6 5 | 1 1 | 31 | | 0.244034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.713555 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.226460 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.566178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.052042
|
||
|
||
Printed all double excitations greater than 0.193110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0272 %
|
||
|
||
Double Excitation Contribution : 99.9728 %
|
||
|
||
||T1||/||T2|| : 0.0165
|
||
|
||
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 | | 0.007461 |
|
||
| 1 2 | 8 1 | 22 | | 0.005688 |
|
||
| 2 1 | 5 2 | 12 | | 0.009551 |
|
||
| 4 3 | 1 1 | 28 | | 0.007461 |
|
||
| 4 3 | 2 1 | 29 | | 0.005688 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.487701 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.487701 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.487701 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.487701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.003297
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0093 %
|
||
|
||
Double Excitation Contribution : 98.9907 %
|
||
|
||
||T1||/||T2|| : 0.1010
|
||
|
||
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 | | -0.036525 |
|
||
| 6 5 | 1 1 | 31 | | -0.087768 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.427324 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.826180 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.228042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.020092
|
||
|
||
Printed all double excitations greater than 0.198988
|
||
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= 0.307809
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.261942 7.127795
|
||
2 0.309908 8.433020
|
||
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= 0.309908
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.261847 7.125221
|
||
2 0.309816 8.430518
|
||
|
||
Converged root to diff. 0.000092 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.819044310862267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.9082 %
|
||
|
||
Double Excitation Contribution : 93.0918 %
|
||
|
||
||T1||/||T2|| : 0.2724
|
||
|
||
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 | | 0.073463 |
|
||
| 6 5 | 1 1 | 31 | | 0.246566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.713273 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.225902 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.565603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.052567
|
||
|
||
Printed all double excitations greater than 0.192968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0273 %
|
||
|
||
Double Excitation Contribution : 99.9727 %
|
||
|
||
||T1||/||T2|| : 0.0165
|
||
|
||
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 | | 0.007474 |
|
||
| 1 2 | 8 1 | 22 | | 0.005708 |
|
||
| 2 1 | 5 2 | 12 | | 0.009555 |
|
||
| 4 3 | 1 1 | 28 | | 0.007474 |
|
||
| 4 3 | 2 1 | 29 | | 0.005708 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.487524 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.487524 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.487524 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.487524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.003302
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.261847
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.263990 7.183525
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.263990
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.263897 7.181013
|
||
|
||
Converged root to diff. 0.000092 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.864962797987928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.0411 %
|
||
|
||
Double Excitation Contribution : 92.9589 %
|
||
|
||
||T1||/||T2|| : 0.2752
|
||
|
||
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 | | 0.074122 |
|
||
| 6 5 | 1 1 | 31 | | 0.248992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.713068 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.225342 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.564978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.053070
|
||
|
||
Printed all double excitations greater than 0.192830
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.395565
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2159534677 5.8763927810
|
||
2 0.2678157745 7.2876379366
|
||
3 0.2878100122 7.8317088216
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.912906699365863
|
||
@@ 2 2 -108.861044392593428
|
||
@@ 2 3 -108.841050154858422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9200 %
|
||
|
||
Double Excitation Contribution (+/-): 3.8520 % / 94.2280 %
|
||
|
||
||T1||/||T2|| : 0.1399
|
||
|
||
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 | | 0.101168 |
|
||
| 2 1 | 2 2 | 9 | | -0.038237 |
|
||
| 6 5 | 1 1 | 31 | | -0.080180 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.640629 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.665238 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9333
|
||
|
||
|
||
Printed all single excitations greater than 0.027713
|
||
|
||
|
||
Printed all double excitations greater than 0.198071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2876 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.5414 %
|
||
|
||
Double Excitation Contribution (+/-): 33.5219 % / 52.9367 %
|
||
|
||
||T1||/||T2|| : 0.3958
|
||
|
||
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 | | 0.361443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.208120 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.568633 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.580198 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.350696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.073597
|
||
|
||
|
||
Printed all double excitations greater than 0.185966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1690 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1358 % / 99.6952 %
|
||
|
||
||T1||/||T2|| : 0.0411
|
||
|
||
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 | | -0.023392 |
|
||
| 1 2 | 8 1 | 22 | | -0.009476 |
|
||
| 2 1 | 5 2 | 12 | | 0.018789 |
|
||
| 4 3 | 1 1 | 28 | | -0.023393 |
|
||
| 4 3 | 2 1 | 29 | | -0.009477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.490560 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.490569 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.490569 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.490560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.008222
|
||
|
||
|
||
Printed all double excitations greater than 0.199831
|
||
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= 0.287810
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221118 6.016926
|
||
2 0.273777 7.449860
|
||
3 0.292975 7.972258
|
||
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= 0.292975
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.220883 6.010540
|
||
2 0.273514 7.442693
|
||
3 0.292740 7.965866
|
||
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= 0.292740
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.220894 6.010833
|
||
2 0.273525 7.442984
|
||
3 0.292751 7.966158
|
||
|
||
Converged root to diff. -0.000011 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.836109235942629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8483 %
|
||
|
||
Double Excitation Contribution (+/-): 3.8878 % / 94.2639 %
|
||
|
||
||T1||/||T2|| : 0.1372
|
||
|
||
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 | | 0.103116 |
|
||
| 2 1 | 2 2 | 9 | | -0.038276 |
|
||
| 6 5 | 1 1 | 31 | | -0.072686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.640870 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.664807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9328
|
||
|
||
|
||
Printed all single excitations greater than 0.027191
|
||
|
||
|
||
Printed all double excitations greater than 0.198143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.4010 %
|
||
|
||
Double Excitation Contribution (+/-): 33.1012 % / 52.4978 %
|
||
|
||
||T1||/||T2|| : 0.4102
|
||
|
||
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 | | 0.372738 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.209094 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.565056 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.577571 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.348430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.075897
|
||
|
||
|
||
Printed all double excitations greater than 0.185039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1714 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1354 % / 99.6931 %
|
||
|
||
||T1||/||T2|| : 0.0414
|
||
|
||
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 | | -0.023625 |
|
||
| 1 2 | 8 1 | 22 | | -0.009508 |
|
||
| 2 1 | 5 2 | 12 | | 0.018814 |
|
||
| 4 3 | 1 1 | 28 | | -0.023625 |
|
||
| 4 3 | 2 1 | 29 | | -0.009508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.490433 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.490435 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.490436 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.490434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.008281
|
||
|
||
|
||
Printed all double excitations greater than 0.199828
|
||
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= 0.273525
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221764 6.034517
|
||
2 0.274517 7.469985
|
||
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= 0.274517
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221720 6.033301
|
||
2 0.274473 7.468781
|
||
|
||
Converged root to diff. 0.000044 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.854387492961436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8396 %
|
||
|
||
Double Excitation Contribution (+/-): 3.8939 % / 94.2665 %
|
||
|
||
||T1||/||T2|| : 0.1369
|
||
|
||
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 | | 0.103473 |
|
||
| 2 1 | 2 2 | 9 | | -0.038288 |
|
||
| 6 5 | 1 1 | 31 | | -0.071529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.640899 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.664724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9327
|
||
|
||
|
||
Printed all single excitations greater than 0.027126
|
||
|
||
|
||
Printed all double excitations greater than 0.198152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.5407 %
|
||
|
||
Double Excitation Contribution (+/-): 33.0341 % / 52.4253 %
|
||
|
||
||T1||/||T2|| : 0.4125
|
||
|
||
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 | | 0.374538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.209239 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.564481 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.577127 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.348096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.076264
|
||
|
||
|
||
Printed all double excitations greater than 0.184888
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.221720
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.224034 6.096276
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.224034
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223935 6.093580
|
||
|
||
Converged root to diff. 0.000099 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.904925199616528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8135 %
|
||
|
||
Double Excitation Contribution (+/-): 3.9056 % / 94.2810 %
|
||
|
||
||T1||/||T2|| : 0.1359
|
||
|
||
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 | | 0.104303 |
|
||
| 2 1 | 2 2 | 9 | | -0.038310 |
|
||
| 6 5 | 1 1 | 31 | | -0.068325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.640999 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.664521 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9325
|
||
|
||
|
||
Printed all single excitations greater than 0.026933
|
||
|
||
|
||
Printed all double excitations greater than 0.198178
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.430651
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2559883407 6.9657970933
|
||
2 0.3042270009 8.2784378083
|
||
3 0.3512209714 9.5572087961
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.872871826316057
|
||
@@ 3 2 -108.824633166172703
|
||
@@ 3 3 -108.777639195637278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.5302 %
|
||
|
||
Double Excitation Contribution : 93.4698 %
|
||
|
||
||T1||/||T2|| : 0.2643
|
||
|
||
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 | | 0.071533 |
|
||
| 7 5 | 1 1 | 31 | | 0.239535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.227541 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.713944 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.567217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.051108
|
||
|
||
Printed all double excitations greater than 0.193360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0271 %
|
||
|
||
Double Excitation Contribution : 99.9729 %
|
||
|
||
||T1||/||T2|| : 0.0165
|
||
|
||
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 | | 0.007449 |
|
||
| 1 3 | 8 1 | 25 | | 0.005652 |
|
||
| 3 1 | 5 2 | 12 | | -0.009547 |
|
||
| 4 2 | 1 1 | 15 | | -0.007449 |
|
||
| 4 2 | 2 1 | 16 | | -0.005652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.488030 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.488030 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.488030 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.488030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.003290
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9463 %
|
||
|
||
Double Excitation Contribution : 99.0537 %
|
||
|
||
||T1||/||T2|| : 0.0977
|
||
|
||
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 | | -0.036069 |
|
||
| 7 5 | 1 1 | 31 | | -0.084552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.430019 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.225969 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.825983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.019455
|
||
|
||
Printed all double excitations greater than 0.199051
|
||
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= 0.351221
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.259922 7.072844
|
||
2 0.307975 8.380433
|
||
3 0.355056 9.661556
|
||
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= 0.355056
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.259742 7.067934
|
||
2 0.307801 8.375679
|
||
3 0.354878 9.656709
|
||
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= 0.354878
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.259751 7.068180
|
||
2 0.307809 8.375901
|
||
3 0.354886 9.656934
|
||
|
||
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 -108.773974363999741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.7710 %
|
||
|
||
Double Excitation Contribution : 93.2290 %
|
||
|
||
||T1||/||T2|| : 0.2695
|
||
|
||
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 | | 0.072785 |
|
||
| 7 5 | 1 1 | 31 | | 0.244034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.226460 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.713555 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.566178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.052042
|
||
|
||
Printed all double excitations greater than 0.193110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0272 %
|
||
|
||
Double Excitation Contribution : 99.9728 %
|
||
|
||
||T1||/||T2|| : 0.0165
|
||
|
||
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 | | 0.007461 |
|
||
| 1 3 | 8 1 | 25 | | 0.005688 |
|
||
| 3 1 | 5 2 | 12 | | -0.009551 |
|
||
| 4 2 | 1 1 | 15 | | -0.007461 |
|
||
| 4 2 | 2 1 | 16 | | -0.005688 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.487701 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.487701 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.487701 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.487701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.003297
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0093 %
|
||
|
||
Double Excitation Contribution : 98.9907 %
|
||
|
||
||T1||/||T2|| : 0.1010
|
||
|
||
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 | | -0.036525 |
|
||
| 7 5 | 1 1 | 31 | | -0.087768 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.427324 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.228042 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.826180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.020092
|
||
|
||
Printed all double excitations greater than 0.198988
|
||
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= 0.307809
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.261942 7.127795
|
||
2 0.309908 8.433020
|
||
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= 0.309908
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.261847 7.125221
|
||
2 0.309816 8.430518
|
||
|
||
Converged root to diff. 0.000092 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.819044310862225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.9082 %
|
||
|
||
Double Excitation Contribution : 93.0918 %
|
||
|
||
||T1||/||T2|| : 0.2724
|
||
|
||
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 | | 0.073463 |
|
||
| 7 5 | 1 1 | 31 | | 0.246566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.225902 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.713273 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.565603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.052567
|
||
|
||
Printed all double excitations greater than 0.192968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0273 %
|
||
|
||
Double Excitation Contribution : 99.9727 %
|
||
|
||
||T1||/||T2|| : 0.0165
|
||
|
||
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 | | 0.007474 |
|
||
| 1 3 | 8 1 | 25 | | 0.005708 |
|
||
| 3 1 | 5 2 | 12 | | -0.009555 |
|
||
| 4 2 | 1 1 | 15 | | -0.007474 |
|
||
| 4 2 | 2 1 | 16 | | -0.005708 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.487524 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.487524 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.487524 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.487524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.003302
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.261847
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.263990 7.183525
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.263990
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.263897 7.181013
|
||
|
||
Converged root to diff. 0.000092 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.864962797987928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.0411 %
|
||
|
||
Double Excitation Contribution : 92.9589 %
|
||
|
||
||T1||/||T2|| : 0.2752
|
||
|
||
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 | | 0.074122 |
|
||
| 7 5 | 1 1 | 31 | | 0.248992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.225342 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.713068 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.564978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.053070
|
||
|
||
Printed all double excitations greater than 0.192830
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.395565
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2159534577 5.8763925077
|
||
2 0.2678157496 7.2876372598
|
||
3 0.3309632916 9.0059692867
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.912906709407878
|
||
@@ 3 2 -108.861044417465223
|
||
@@ 3 3 -108.797896875478472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9200 %
|
||
|
||
Double Excitation Contribution (+/-): 3.8520 % / 94.2280 %
|
||
|
||
||T1||/||T2|| : 0.1399
|
||
|
||
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 | | -0.101168 |
|
||
| 3 1 | 2 2 | 9 | | 0.038237 |
|
||
| 7 5 | 1 1 | 31 | | 0.080181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.640629 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.665238 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9333
|
||
|
||
|
||
Printed all single excitations greater than 0.027713
|
||
|
||
|
||
Printed all double excitations greater than 0.198071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2876 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.5413 %
|
||
|
||
Double Excitation Contribution (+/-): 33.5219 % / 52.9368 %
|
||
|
||
||T1||/||T2|| : 0.3958
|
||
|
||
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 | | 0.361442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.580198 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.208119 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.568634 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.350696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.073597
|
||
|
||
|
||
Printed all double excitations greater than 0.185966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0060 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0436 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7923 % / 97.1641 %
|
||
|
||
||T1||/||T2|| : 0.1444
|
||
|
||
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 | | 0.042411 |
|
||
| 3 1 | 1 2 | 8 | | -0.065492 |
|
||
| 7 5 | 1 1 | 31 | | -0.112623 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.409195 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.258615 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | -0.813407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9564
|
||
|
||
|
||
Printed all single excitations greater than 0.028591
|
||
|
||
|
||
Printed all double excitations greater than 0.197946
|
||
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= 0.330963
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219115 5.962424
|
||
2 0.271471 7.387108
|
||
3 0.334104 9.091438
|
||
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= 0.334104
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.218965 5.958346
|
||
2 0.271303 7.382522
|
||
3 0.333957 9.087431
|
||
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= 0.333957
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.218972 5.958538
|
||
2 0.271310 7.382714
|
||
3 0.333964 9.087612
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.794896561589070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8737 %
|
||
|
||
Double Excitation Contribution (+/-): 3.8755 % / 94.2508 %
|
||
|
||
||T1||/||T2|| : 0.1382
|
||
|
||
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 | | -0.102361 |
|
||
| 3 1 | 2 2 | 9 | | 0.038249 |
|
||
| 7 5 | 1 1 | 31 | | 0.075538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.640786 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.664974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9330
|
||
|
||
|
||
Printed all single excitations greater than 0.027377
|
||
|
||
|
||
Printed all double excitations greater than 0.198117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.0590 %
|
||
|
||
Double Excitation Contribution (+/-): 33.2694 % / 52.6716 %
|
||
|
||
||T1||/||T2|| : 0.4045
|
||
|
||
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 | | 0.368283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.578604 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.208774 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.566492 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.349320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.074991
|
||
|
||
|
||
Printed all double excitations greater than 0.185409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0876 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3664 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8496 % / 96.7840 %
|
||
|
||
||T1||/||T2|| : 0.1557
|
||
|
||
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 | | 0.043727 |
|
||
| 3 1 | 1 2 | 8 | | -0.066367 |
|
||
| 7 5 | 1 1 | 31 | | -0.125061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.408742 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.256247 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | -0.812123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
|
||
Printed all single excitations greater than 0.030766
|
||
|
||
|
||
Printed all double excitations greater than 0.197619
|
||
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= 0.271310
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221863 6.037186
|
||
2 0.274632 7.473121
|
||
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= 0.274632
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221713 6.033126
|
||
2 0.274464 7.468547
|
||
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= 0.274464
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221721 6.033332
|
||
2 0.274472 7.468751
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.854388623005832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8377 %
|
||
|
||
Double Excitation Contribution (+/-): 3.8955 % / 94.2669 %
|
||
|
||
||T1||/||T2|| : 0.1368
|
||
|
||
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 | | -0.103443 |
|
||
| 3 1 | 2 2 | 9 | | 0.038275 |
|
||
| 7 5 | 1 1 | 31 | | 0.071446 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.640927 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.664701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9327
|
||
|
||
|
||
Printed all single excitations greater than 0.027112
|
||
|
||
|
||
Printed all double excitations greater than 0.198154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.5486 %
|
||
|
||
Double Excitation Contribution (+/-): 33.0281 % / 52.4233 %
|
||
|
||
||T1||/||T2|| : 0.4126
|
||
|
||
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 | | 0.374644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.577113 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.209230 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.564430 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.348085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.076285
|
||
|
||
|
||
Printed all double excitations greater than 0.184880
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.221721
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.224034 6.096276
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.224034
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223935 6.093580
|
||
|
||
Converged root to diff. 0.000099 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.904925200299871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8134 %
|
||
|
||
Double Excitation Contribution (+/-): 3.9062 % / 94.2804 %
|
||
|
||
||T1||/||T2|| : 0.1359
|
||
|
||
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 | | -0.104304 |
|
||
| 3 1 | 2 2 | 9 | | 0.038310 |
|
||
| 7 5 | 1 1 | 31 | | 0.068317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.641005 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.664511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9325
|
||
|
||
|
||
Printed all single excitations greater than 0.026933
|
||
|
||
|
||
Printed all double excitations greater than 0.198178
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.373927
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2448623856 6.6630444531
|
||
2 0.2977576126 8.1023967970
|
||
3 0.3105769957 8.4512299569
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.883997781466050
|
||
@@ 4 2 -108.831102554494763
|
||
@@ 4 3 -108.818283171356811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0182 %
|
||
|
||
Double Excitation Contribution : 99.9818 %
|
||
|
||
||T1||/||T2|| : 0.0135
|
||
|
||
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 | | -0.009537 |
|
||
| 3 2 | 5 1 | 11 | | 0.009537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493191 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493191 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493191 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.002698
|
||
|
||
Printed all double excitations greater than 0.199982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7140 %
|
||
|
||
Double Excitation Contribution : 99.2860 %
|
||
|
||
||T1||/||T2|| : 0.0848
|
||
|
||
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 | | -0.054596 |
|
||
| 2 3 | 2 1 | 15 | | 0.020606 |
|
||
| 3 2 | 1 1 | 7 | | -0.054596 |
|
||
| 3 2 | 2 1 | 8 | | 0.020606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.293005 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.633757 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.633757 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9466
|
||
|
||
Printed all single excitations greater than 0.016899
|
||
|
||
Printed all double excitations greater than 0.199285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6569 %
|
||
|
||
Double Excitation Contribution : 99.3431 %
|
||
|
||
||T1||/||T2|| : 0.0813
|
||
|
||
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 | | -0.053473 |
|
||
| 2 3 | 2 1 | 15 | | 0.018746 |
|
||
| 3 2 | 1 1 | 7 | | -0.053473 |
|
||
| 3 2 | 2 1 | 8 | | 0.018746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.661820 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.661820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9394
|
||
|
||
Printed all single excitations greater than 0.016210
|
||
|
||
Printed all double excitations greater than 0.199342
|
||
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= 0.310577
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.246913 6.718853
|
||
2 0.300446 8.175538
|
||
3 0.312805 8.511859
|
||
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= 0.312805
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.246843 6.716927
|
||
2 0.300356 8.173095
|
||
3 0.312728 8.509764
|
||
|
||
Converged root to diff. 0.000077 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.816132084532740
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0182 %
|
||
|
||
Double Excitation Contribution : 99.9818 %
|
||
|
||
||T1||/||T2|| : 0.0135
|
||
|
||
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 | | -0.009546 |
|
||
| 3 2 | 5 1 | 11 | | 0.009546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493186 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493186 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493186 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.002700
|
||
|
||
Printed all double excitations greater than 0.199982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7647 %
|
||
|
||
Double Excitation Contribution : 99.2353 %
|
||
|
||
||T1||/||T2|| : 0.0878
|
||
|
||
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 | | -0.056648 |
|
||
| 2 3 | 2 1 | 15 | | 0.021142 |
|
||
| 3 2 | 1 1 | 7 | | -0.056648 |
|
||
| 3 2 | 2 1 | 8 | | 0.021142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.289904 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.632044 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.632044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9436
|
||
|
||
Printed all single excitations greater than 0.017489
|
||
|
||
Printed all double excitations greater than 0.199234
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6511 %
|
||
|
||
Double Excitation Contribution : 99.3489 %
|
||
|
||
||T1||/||T2|| : 0.0810
|
||
|
||
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 | | -0.053287 |
|
||
| 2 3 | 2 1 | 15 | | 0.018542 |
|
||
| 3 2 | 1 1 | 7 | | -0.053287 |
|
||
| 3 2 | 2 1 | 8 | | 0.018542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.659893 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.659893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9366
|
||
|
||
Printed all single excitations greater than 0.016138
|
||
|
||
Printed all double excitations greater than 0.199348
|
||
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= 0.300356
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247235 6.727608
|
||
2 0.300861 8.186835
|
||
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= 0.300861
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247219 6.727175
|
||
2 0.300840 8.186281
|
||
|
||
Converged root to diff. 0.000020 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.828019864532564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0182 %
|
||
|
||
Double Excitation Contribution : 99.9818 %
|
||
|
||
||T1||/||T2|| : 0.0135
|
||
|
||
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 | | -0.009545 |
|
||
| 3 2 | 5 1 | 11 | | 0.009545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493185 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493185 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493185 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.002700
|
||
|
||
Printed all double excitations greater than 0.199982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7751 %
|
||
|
||
Double Excitation Contribution : 99.2249 %
|
||
|
||
||T1||/||T2|| : 0.0884
|
||
|
||
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 | | -0.057060 |
|
||
| 2 3 | 2 1 | 15 | | 0.021252 |
|
||
| 3 2 | 1 1 | 7 | | -0.057060 |
|
||
| 3 2 | 2 1 | 8 | | 0.021252 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.289425 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.631614 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.631614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9429
|
||
|
||
Printed all single excitations greater than 0.017608
|
||
|
||
Printed all double excitations greater than 0.199223
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.247219
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.248869 6.772059
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.248869
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.248819 6.770698
|
||
|
||
Converged root to diff. 0.000050 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.880041579209617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0182 %
|
||
|
||
Double Excitation Contribution : 99.9818 %
|
||
|
||
||T1||/||T2|| : 0.0135
|
||
|
||
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 | | -0.009552 |
|
||
| 3 2 | 5 1 | 11 | | 0.009552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493182 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493182 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493182 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.002702
|
||
|
||
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= 0.388947
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1724915004 4.6937324904
|
||
2 0.2249582623 6.1214257079
|
||
3 0.3275863061 8.9140768376
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.956368666660708
|
||
@@ 4 2 -108.903901904715966
|
||
@@ 4 3 -108.801273860948825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1891 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0612 % / 99.7497 %
|
||
|
||
||T1||/||T2|| : 0.0435
|
||
|
||
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 | | 0.028230 |
|
||
| 2 3 | 5 1 | 18 | | 0.009276 |
|
||
| 3 2 | 1 1 | 7 | | 0.028230 |
|
||
| 3 2 | 5 1 | 11 | | 0.009276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.482977 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.490730 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.482977 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.490730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.008697
|
||
|
||
|
||
Printed all double excitations greater than 0.199811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5270 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2014 % / 99.2715 %
|
||
|
||
||T1||/||T2|| : 0.0728
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.049661 |
|
||
| 3 2 | 1 1 | 7 | | 0.049661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.461778 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.505377 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.461778 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.505377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
|
||
Printed all single excitations greater than 0.014520
|
||
|
||
|
||
Printed all double excitations greater than 0.199472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1922 %
|
||
|
||
Double Excitation Contribution (+/-): 10.7281 % / 87.0797 %
|
||
|
||
||T1||/||T2|| : 0.1497
|
||
|
||
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 | | 0.095690 |
|
||
| 2 3 | 2 1 | 15 | | -0.039047 |
|
||
| 3 2 | 1 1 | 7 | | -0.095690 |
|
||
| 3 2 | 2 1 | 8 | | 0.039047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.401913 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.426073 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (+) 4643 | 0.216346 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.346483 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.426074 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (+) 5099 | -0.216346 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.346483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9379
|
||
|
||
|
||
Printed all single excitations greater than 0.029612
|
||
|
||
|
||
Printed all double excitations greater than 0.197796
|
||
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= 0.327586
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174678 4.753219
|
||
2 0.227507 6.190771
|
||
3 0.330169 8.984353
|
||
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= 0.330169
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174587 4.750759
|
||
2 0.227403 6.187957
|
||
3 0.330063 8.981480
|
||
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= 0.330063
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174591 4.750860
|
||
2 0.227408 6.188073
|
||
3 0.330067 8.981590
|
||
|
||
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 -108.798792796564669
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1886 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0612 % / 99.7503 %
|
||
|
||
||T1||/||T2|| : 0.0435
|
||
|
||
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 | | 0.028174 |
|
||
| 2 3 | 5 1 | 18 | | 0.009285 |
|
||
| 3 2 | 1 1 | 7 | | 0.028174 |
|
||
| 3 2 | 5 1 | 11 | | 0.009285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.483051 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.490665 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.483051 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.490665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.008684
|
||
|
||
|
||
Printed all double excitations greater than 0.199811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5279 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1971 % / 99.2751 %
|
||
|
||
||T1||/||T2|| : 0.0728
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.049691 |
|
||
| 3 2 | 1 1 | 7 | | 0.049691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.462954 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.504554 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.462954 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.504554 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
|
||
Printed all single excitations greater than 0.014531
|
||
|
||
|
||
Printed all double excitations greater than 0.199471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2999 %
|
||
|
||
Double Excitation Contribution (+/-): 10.7420 % / 86.9581 %
|
||
|
||
||T1||/||T2|| : 0.1534
|
||
|
||
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 | | 0.098236 |
|
||
| 2 3 | 2 1 | 15 | | -0.039557 |
|
||
| 3 2 | 1 1 | 7 | | -0.098236 |
|
||
| 3 2 | 2 1 | 8 | | 0.039557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.396170 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.425468 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (+) 4643 | 0.216418 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.349471 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.425468 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (+) 5099 | -0.216418 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.349471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9377
|
||
|
||
|
||
Printed all single excitations greater than 0.030331
|
||
|
||
|
||
Printed all double excitations greater than 0.197687
|
||
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= 0.227408
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178027 4.844362
|
||
2 0.231383 6.296259
|
||
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= 0.231383
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.177898 4.840854
|
||
2 0.231236 6.292261
|
||
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= 0.231236
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.177903 4.840984
|
||
2 0.231242 6.292409
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.897618386671141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1880 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0609 % / 99.7511 %
|
||
|
||
||T1||/||T2|| : 0.0434
|
||
|
||
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 | | 0.028115 |
|
||
| 2 3 | 5 1 | 18 | | 0.009297 |
|
||
| 3 2 | 1 1 | 7 | | 0.028115 |
|
||
| 3 2 | 5 1 | 11 | | 0.009297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.483356 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.490381 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.483356 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.490381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.008671
|
||
|
||
|
||
Printed all double excitations greater than 0.199812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2924 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5298 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1906 % / 99.2796 %
|
||
|
||
||T1||/||T2|| : 0.0730
|
||
|
||
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 | | -0.049769 |
|
||
| 3 2 | 1 1 | 7 | | 0.049769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.464802 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.503238 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.464802 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.503238 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.014558
|
||
|
||
|
||
Printed all double excitations greater than 0.199469
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.177903
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.179592 4.886945
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.179592
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.179539 4.885509
|
||
|
||
Converged root to diff. 0.000053 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.949321013398929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1877 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0609 % / 99.7514 %
|
||
|
||
||T1||/||T2|| : 0.0434
|
||
|
||
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 | | 0.028084 |
|
||
| 2 3 | 5 1 | 18 | | 0.009303 |
|
||
| 3 2 | 1 1 | 7 | | 0.028084 |
|
||
| 3 2 | 5 1 | 11 | | 0.009303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.483420 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.490319 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.483420 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.490319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.008664
|
||
|
||
|
||
Printed all double excitations greater than 0.199812
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.564106
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0763373290 2.0772443878
|
||
2 0.1099646709 2.9922909098
|
||
3 0.3893814308 10.5956077188
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.052522838106597
|
||
@@ 5 2 -109.018895496147977
|
||
@@ 5 3 -108.739478736223120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7475 %
|
||
|
||
Double Excitation Contribution : 3.2525 %
|
||
|
||
||T1||/||T2|| : 5.4539
|
||
|
||
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 | | 0.236344 |
|
||
| 6 2 | 1 1 | 29 | | -0.667081 |
|
||
| 7 3 | 1 1 | 37 | | -0.667081 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.036300 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.036300 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.061045 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.196721
|
||
|
||
Printed all double excitations greater than 0.036070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5369 %
|
||
|
||
Double Excitation Contribution : 3.4631 %
|
||
|
||
||T1||/||T2|| : 5.2797
|
||
|
||
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 | | -0.693398 |
|
||
| 7 3 | 1 1 | 37 | | 0.693398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.073821 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.073821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.196506
|
||
|
||
Printed all double excitations greater than 0.037219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4952 %
|
||
|
||
Double Excitation Contribution : 7.5048 %
|
||
|
||
||T1||/||T2|| : 3.5107
|
||
|
||
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 | | 0.914187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.114401 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.063414 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.057484 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.057484 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.063414 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.073841 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.073841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9351
|
||
|
||
Printed all single excitations greater than 0.192349
|
||
|
||
Printed all double excitations greater than 0.054790
|
||
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= 0.389381
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.128376 3.493301
|
||
2 0.136188 3.705862
|
||
3 0.410738 11.176745
|
||
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= 0.410738
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.126472 3.441482
|
||
2 0.130516 3.551522
|
||
3 0.408326 11.111119
|
||
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= 0.408326
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.126688 3.447358
|
||
2 0.131176 3.569490
|
||
3 0.408604 11.118676
|
||
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= 0.408604
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.126664 3.446699
|
||
2 0.131107 3.567606
|
||
3 0.408576 11.117907
|
||
|
||
Converged root to diff. 0.000028 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.720284587858956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3787 %
|
||
|
||
Double Excitation Contribution : 3.6213 %
|
||
|
||
||T1||/||T2|| : 5.1589
|
||
|
||
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 | | -0.692584 |
|
||
| 7 3 | 1 1 | 37 | | 0.692584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.073488 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.073488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.196345
|
||
|
||
Printed all double excitations greater than 0.038059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5676 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7045 %
|
||
|
||
Double Excitation Contribution : 3.2955 %
|
||
|
||
||T1||/||T2|| : 5.4171
|
||
|
||
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 | | 0.329105 |
|
||
| 6 2 | 1 1 | 29 | | -0.646419 |
|
||
| 7 3 | 1 1 | 37 | | -0.646419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.037648 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.037648 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.061917 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.196677
|
||
|
||
Printed all double excitations greater than 0.036307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3235 %
|
||
|
||
Double Excitation Contribution : 7.6765 %
|
||
|
||
||T1||/||T2|| : 3.4680
|
||
|
||
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 | | 0.890729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.116633 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.066434 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.066434 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.077972 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.077972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9099
|
||
|
||
Printed all single excitations greater than 0.192170
|
||
|
||
Printed all double excitations greater than 0.055413
|
||
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= 0.131107
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146456 3.985277
|
||
2 0.184036 5.007880
|
||
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= 0.184036
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143352 3.900795
|
||
2 0.176588 4.805214
|
||
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= 0.176588
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143804 3.913114
|
||
2 0.177692 4.835235
|
||
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= 0.177692
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143740 3.911370
|
||
2 0.177528 4.830775
|
||
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= 0.177528
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143750 3.911629
|
||
2 0.177549 4.831349
|
||
|
||
Converged root to diff. -0.000021 for root 2 in 6 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.951311370434595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1848 %
|
||
|
||
Double Excitation Contribution : 3.8152 %
|
||
|
||
||T1||/||T2|| : 5.0210
|
||
|
||
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 | | -0.691587 |
|
||
| 7 3 | 1 1 | 37 | | 0.691587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.041652 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.041652 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.072862 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.072862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.196148
|
||
|
||
Printed all double excitations greater than 0.039065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4825 %
|
||
|
||
Double Excitation Contribution : 3.5175 %
|
||
|
||
||T1||/||T2|| : 5.2373
|
||
|
||
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 | | 0.429797 |
|
||
| 6 2 | 1 1 | 29 | | -0.615055 |
|
||
| 7 3 | 1 1 | 37 | | -0.615055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.042627 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.039626 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.039626 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.061201 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.196451
|
||
|
||
Printed all double excitations greater than 0.037510
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.143750
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.145738 3.965721
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.145738
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.145625 3.962653
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.145625
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.145631 3.962823
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.983229109064695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1624 %
|
||
|
||
Double Excitation Contribution : 3.8376 %
|
||
|
||
||T1||/||T2|| : 5.0058
|
||
|
||
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 | | -0.691471 |
|
||
| 7 3 | 1 1 | 37 | | 0.691471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.042665 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.042665 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.072775 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.072775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.196125
|
||
|
||
Printed all double excitations greater than 0.039180
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.256180
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0265680900 0.7229545052
|
||
2 0.0794409784 2.1616989851
|
||
3 0.2452222821 6.6728377359
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.102292077046883
|
||
@@ 5 2 -109.049419188669987
|
||
@@ 5 3 -108.883637884934060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.7230 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3683 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1449 % / 0.4868 %
|
||
|
||
||T1||/||T2|| : 12.5419
|
||
|
||
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 | | 0.694544 |
|
||
| 7 3 | 1 1 | 37 | | 0.694544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004909 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.004186 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004909 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.004186 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008754 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006284 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005796 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.008754 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006284 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005796 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009503 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005746 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003962 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004062 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003209 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005888 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.005129 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004624 |
|
||
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | -0.003426 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010872 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003962 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.005129 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004624 |
|
||
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003426 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003559 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004424 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003586 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009503 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004452 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009421 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004318 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010872 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004062 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.005888 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005746 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003209 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004326 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004326 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008719 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003897 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004219 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004219 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005786 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012677 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.006786 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004306 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012677 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004306 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003796 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003953 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003610 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003843 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003470 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.006825 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005116 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006645 |
|
||
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004772 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004507 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013095 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014653 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003659 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013095 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008313 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004507 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004866 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008719 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012677 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003843 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003470 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004219 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005786 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004306 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003897 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012677 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.006786 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004306 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003953 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003610 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003796 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004219 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013095 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.006825 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006645 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005116 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008313 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004507 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014653 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013095 |
|
||
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004772 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004507 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003659 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004866 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004452 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009421 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004318 |
|
||
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003559 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004424 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003586 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.199367
|
||
|
||
|
||
Printed all double excitations greater than 0.003179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3865 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0976 % / 0.5160 %
|
||
|
||
||T1||/||T2|| : 12.7275
|
||
|
||
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 | | 0.700870 |
|
||
| 7 3 | 1 1 | 37 | | -0.700870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004519 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.004519 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008007 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005466 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006130 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.008007 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.005466 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.006130 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.008981 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.007238 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005609 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003887 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012857 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005129 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004067 |
|
||
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004654 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005055 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004291 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005301 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009085 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.005110 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004171 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003887 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004291 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005301 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004654 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.005110 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004171 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006155 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008981 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.007238 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012857 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005129 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.009085 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004067 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.005055 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.005609 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003862 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003862 |
|
||
| 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | -0.003157 |
|
||
| 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | 0.003157 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007749 |
|
||
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | 0.003214 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003675 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003270 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004623 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012507 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.006700 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004302 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.004041 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | -0.003762 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003680 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003764 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003166 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003880 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003508 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003311 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005773 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004089 |
|
||
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004723 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004479 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012796 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004544 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.006428 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013814 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003459 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003499 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004188 |
|
||
| 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | 0.003901 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004665 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007749 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003764 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.003166 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.003270 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004623 |
|
||
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | -0.003214 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003675 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012507 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.006700 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004302 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003680 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.004041 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | 0.003762 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003499 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004188 |
|
||
| 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | -0.003901 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.003880 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.005773 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003508 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003311 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004089 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004544 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004479 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.006428 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.013814 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012796 |
|
||
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | 0.004723 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.003459 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004665 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005974 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006545 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.008279 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004858 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005804 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007270 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003618 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005974 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006545 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006155 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.008279 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003618 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004858 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005804 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.199386
|
||
|
||
|
||
Printed all double excitations greater than 0.003133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9699 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1479 % / 0.8822 %
|
||
|
||
||T1||/||T2|| : 9.8019
|
||
|
||
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 | | 0.965975 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.028985 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.028985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.198967
|
||
|
||
|
||
Printed all double excitations greater than 0.020299
|
||
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= 0.245222
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.026644 0.725008
|
||
2 0.079921 2.174759
|
||
3 0.245457 6.679231
|
||
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= 0.245457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.026642 0.724972
|
||
2 0.079911 2.174485
|
||
3 0.245452 6.679100
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.883407741172874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.7250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3685 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1448 % / 0.4867 %
|
||
|
||
||T1||/||T2|| : 12.5443
|
||
|
||
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 | | 0.694513 |
|
||
| 7 3 | 1 1 | 37 | | 0.694513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004912 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.004186 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004912 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.004186 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008764 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006292 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005796 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.008764 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006292 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005796 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009493 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005731 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003962 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004060 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003209 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005889 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.005127 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004620 |
|
||
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | -0.003426 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010865 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003962 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.005127 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004620 |
|
||
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003426 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003558 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004420 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003584 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009493 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004451 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009411 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004315 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010865 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004060 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.005889 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005731 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003209 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004327 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004327 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008720 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003895 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004220 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004220 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005789 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012675 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.006786 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004305 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012675 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004305 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003795 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003952 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003608 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003842 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003468 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.006823 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005115 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006643 |
|
||
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004772 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004506 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013093 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014653 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003659 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013093 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008311 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004506 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004866 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008720 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012675 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003842 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003468 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004220 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005789 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004305 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003895 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012675 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.006786 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004305 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003952 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003608 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003795 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004220 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013093 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.006823 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006643 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005115 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008311 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004506 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014653 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013093 |
|
||
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004772 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004506 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003659 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004866 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004451 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009411 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004315 |
|
||
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003558 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004420 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.199368
|
||
|
||
|
||
Printed all double excitations greater than 0.003179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3859 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0975 % / 0.5166 %
|
||
|
||
||T1||/||T2|| : 12.7220
|
||
|
||
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 | | 0.700858 |
|
||
| 7 3 | 1 1 | 37 | | -0.700858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004524 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.004524 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008028 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005479 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006136 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.008028 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.005479 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.006136 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.009074 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.007289 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005586 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003888 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012855 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005128 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004066 |
|
||
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004655 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005056 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004289 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005299 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009079 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.005108 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004171 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003888 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004289 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005299 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004655 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.005108 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004171 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006140 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009074 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.007289 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012855 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005128 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.009079 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004066 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.005056 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.005586 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003867 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003867 |
|
||
| 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | -0.003158 |
|
||
| 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | 0.003158 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007750 |
|
||
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | 0.003214 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003675 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003271 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004625 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012508 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.006701 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004302 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.004042 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | -0.003762 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003680 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003766 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003166 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003894 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003511 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003311 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005783 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004089 |
|
||
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004724 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004479 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012798 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004546 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.006400 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013807 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003458 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003500 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004189 |
|
||
| 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | 0.003901 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004667 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007750 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003766 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.003166 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.003271 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004625 |
|
||
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | -0.003214 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003675 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012508 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.006701 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004302 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003680 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.004042 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | 0.003762 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003500 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004189 |
|
||
| 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | -0.003901 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.003894 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.005783 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003511 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003311 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004089 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004546 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004479 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.006400 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.013807 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012798 |
|
||
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | 0.004724 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.003458 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004667 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005975 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006546 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.008276 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004858 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005806 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007271 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003616 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005975 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006546 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006140 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.008276 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003616 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004858 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005806 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.199385
|
||
|
||
|
||
Printed all double excitations greater than 0.003134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9699 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1478 % / 0.8822 %
|
||
|
||
||T1||/||T2|| : 9.8021
|
||
|
||
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 | | 0.965940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.028991 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.028991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.198967
|
||
|
||
|
||
Printed all double excitations greater than 0.020298
|
||
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= 0.079911
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.027667 0.752855
|
||
2 0.086326 2.349044
|
||
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= 0.086326
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.027625 0.751709
|
||
2 0.086112 2.343231
|
||
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= 0.086112
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.027626 0.751737
|
||
2 0.086119 2.343425
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.042740875313072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.7517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3724 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1436 % / 0.4840 %
|
||
|
||
||T1||/||T2|| : 12.5830
|
||
|
||
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 | | 0.694075 |
|
||
| 7 3 | 1 1 | 37 | | 0.694075 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004966 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.004194 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004966 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.004194 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008877 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006354 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005803 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.008877 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006354 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005803 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009422 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005459 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003955 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004043 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003210 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005908 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.005103 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004570 |
|
||
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | -0.003428 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010802 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003955 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.005103 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004570 |
|
||
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003428 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003545 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004389 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003574 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009422 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004445 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009296 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004282 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010802 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004043 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.005908 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005459 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003210 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004361 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004361 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008730 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003870 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004236 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004236 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005816 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012637 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.006768 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004299 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012637 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004299 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003782 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003930 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003576 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003825 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003431 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.006785 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005102 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006619 |
|
||
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004765 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004501 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013058 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014506 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003630 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013058 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008285 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004501 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004863 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008730 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012637 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003825 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003431 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004236 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005816 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004299 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003870 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012637 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.006768 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004299 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003930 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003576 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003782 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004236 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013058 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.006785 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006619 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005102 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008285 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004501 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014506 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013058 |
|
||
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004765 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004501 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003630 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004863 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004445 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009296 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004282 |
|
||
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003545 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004389 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.199371
|
||
|
||
|
||
Printed all double excitations greater than 0.003169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.3434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0955 % / 0.5232 %
|
||
|
||
||T1||/||T2|| : 12.6738
|
||
|
||
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 | | 0.700679 |
|
||
| 7 3 | 1 1 | 37 | | -0.700679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004593 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.004593 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008254 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005584 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006185 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.008254 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.005584 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.006185 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.010250 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.007865 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.003343 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005168 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003882 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012868 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005109 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004056 |
|
||
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004638 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005064 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004268 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005280 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.008970 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.005093 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004154 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003882 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004268 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005280 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004638 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.005093 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004154 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005836 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010250 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.007865 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003343 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012868 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005109 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.008970 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004056 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.005064 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.005168 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003895 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003895 |
|
||
| 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | -0.003159 |
|
||
| 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | 0.003159 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007764 |
|
||
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | 0.003217 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003672 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003277 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004628 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012495 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.006704 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004303 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.004048 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | -0.003760 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003645 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003790 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003163 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003994 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003514 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003314 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005852 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004089 |
|
||
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004730 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004480 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012779 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004588 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.005927 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013802 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003459 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003505 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004191 |
|
||
| 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | 0.003888 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004674 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007764 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003790 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.003163 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.003277 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004628 |
|
||
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | -0.003217 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003672 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012495 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.006704 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004303 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003645 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.004048 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | 0.003760 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003505 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004191 |
|
||
| 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | -0.003888 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.003994 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.005852 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003514 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003314 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004089 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004588 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004480 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.005927 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.013802 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012779 |
|
||
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | 0.004730 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.003459 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004674 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005976 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006547 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.008241 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004847 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005803 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007268 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003589 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005976 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006547 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.005836 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.008241 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003589 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004847 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005803 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.199380
|
||
|
||
|
||
Printed all double excitations greater than 0.003146
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.027626
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.027950 0.760556
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.027950
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.027948 0.760516
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.100911721303476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.7605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3737 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1432 % / 0.4831 %
|
||
|
||
||T1||/||T2|| : 12.5964
|
||
|
||
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 | | 0.693941 |
|
||
| 7 3 | 1 1 | 37 | | 0.693941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004983 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.004194 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004983 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.004194 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008912 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006371 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005806 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.008912 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006371 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005806 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009397 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005375 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003952 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004037 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003210 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005913 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.005094 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004556 |
|
||
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | -0.003428 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010780 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003952 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.005094 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004556 |
|
||
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003428 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003541 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004378 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003570 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009397 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004442 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009259 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004271 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010780 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004037 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.005913 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005375 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003210 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004370 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004370 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008732 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003861 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004240 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004240 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005823 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012625 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.006761 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004297 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012625 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004297 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003778 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003923 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003565 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003820 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003419 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.006771 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005095 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006611 |
|
||
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004763 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004500 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013046 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014456 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003621 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013046 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008277 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004500 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004862 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008732 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012625 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003820 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003419 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004240 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005823 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004297 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003861 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012625 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.006761 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004297 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003923 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003565 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003778 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004240 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013046 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.006771 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006611 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005095 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008277 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004500 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014456 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013046 |
|
||
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004763 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004500 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003621 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004862 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004442 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009259 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004271 |
|
||
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003541 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004378 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003570 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.199373
|
||
|
||
|
||
Printed all double excitations greater than 0.003166
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.555494
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1385983128 3.7714519409
|
||
2 0.2661510028 7.2423371938
|
||
3 0.4883927129 13.2898417560
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.990261854247393
|
||
@@ 6 2 -108.862709164309038
|
||
@@ 6 3 -108.640467454167080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6518 %
|
||
|
||
Double Excitation Contribution : 4.3482 %
|
||
|
||
||T1||/||T2|| : 4.6902
|
||
|
||
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 | | 0.973947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.069269 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.087057 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.045206 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.044968 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.195603
|
||
|
||
Printed all double excitations greater than 0.041705
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1421 %
|
||
|
||
Double Excitation Contribution : 3.8579 %
|
||
|
||
||T1||/||T2|| : 4.9921
|
||
|
||
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 | | 0.969591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.054022 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.063125 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.043936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.196104
|
||
|
||
Printed all double excitations greater than 0.039283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2898 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.3010 %
|
||
|
||
Double Excitation Contribution : 64.6990 %
|
||
|
||
||T1||/||T2|| : 0.7387
|
||
|
||
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 | | -0.573089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.602641 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.247293 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.381416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9478
|
||
|
||
Printed all single excitations greater than 0.118829
|
||
|
||
Printed all double excitations greater than 0.160871
|
||
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= 0.488393
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143439 3.903187
|
||
2 0.270804 7.368941
|
||
3 0.492439 13.399944
|
||
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= 0.492439
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143171 3.895894
|
||
2 0.270544 7.361870
|
||
3 0.492209 13.393690
|
||
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= 0.492209
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143186 3.896290
|
||
2 0.270558 7.362258
|
||
3 0.492225 13.394112
|
||
|
||
Converged root to diff. -0.000015 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.636635606831945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5303 %
|
||
|
||
Double Excitation Contribution : 4.4697 %
|
||
|
||
||T1||/||T2|| : 4.6231
|
||
|
||
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 | | 0.973227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.069757 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.090342 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.047441 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.045907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.195479
|
||
|
||
Printed all double excitations greater than 0.042283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1269 %
|
||
|
||
Double Excitation Contribution : 3.8731 %
|
||
|
||
||T1||/||T2|| : 4.9819
|
||
|
||
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 | | 0.969282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.053721 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.062978 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.043577 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.196089
|
||
|
||
Printed all double excitations greater than 0.039360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.1641 %
|
||
|
||
Double Excitation Contribution : 63.8359 %
|
||
|
||
||T1||/||T2|| : 0.7527
|
||
|
||
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 | | -0.579762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.597919 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.242920 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.381050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9475
|
||
|
||
Printed all single excitations greater than 0.120273
|
||
|
||
Printed all double excitations greater than 0.159795
|
||
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= 0.270558
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.155062 4.219448
|
||
2 0.282484 7.686782
|
||
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= 0.282484
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154541 4.205278
|
||
2 0.281948 7.672202
|
||
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= 0.281948
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154564 4.205888
|
||
2 0.281971 7.672833
|
||
|
||
Converged root to diff. -0.000023 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.846888717725989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2353 %
|
||
|
||
Double Excitation Contribution : 4.7647 %
|
||
|
||
||T1||/||T2|| : 4.4708
|
||
|
||
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 | | 0.971421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.070745 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.097919 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.052397 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.048234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.195177
|
||
|
||
Printed all double excitations greater than 0.043656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0879 %
|
||
|
||
Double Excitation Contribution : 3.9121 %
|
||
|
||
||T1||/||T2|| : 4.9560
|
||
|
||
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 | | 0.968444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.052854 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.062358 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.042584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.196049
|
||
|
||
Printed all double excitations greater than 0.039558
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.154564
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159606 4.343103
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.159606
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159427 4.338219
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.159427
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159433 4.338388
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.969427353993794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1163 %
|
||
|
||
Double Excitation Contribution : 4.8837 %
|
||
|
||
||T1||/||T2|| : 4.4132
|
||
|
||
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 | | 0.970652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.071047 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.100853 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.054241 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.049177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.195055
|
||
|
||
Printed all double excitations greater than 0.044198
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.569807
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1017751644 2.7694431026
|
||
2 0.2287272858 6.2239860525
|
||
3 0.5003482066 13.6151672880
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.027085002625100
|
||
@@ 6 2 -108.900132881290318
|
||
@@ 6 3 -108.628511960483792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9525 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1862 % / 0.8613 %
|
||
|
||
||T1||/||T2|| : 9.7192
|
||
|
||
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 | | 0.985674 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026741 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.031129 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.023278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.198950
|
||
|
||
|
||
Printed all double excitations greater than 0.020470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0697 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1164 % / 0.8140 %
|
||
|
||
||T1||/||T2|| : 10.3192
|
||
|
||
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 | | 0.977579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.027389 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.022310 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.025587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.199067
|
||
|
||
|
||
Printed all double excitations greater than 0.019291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6152 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.3762 %
|
||
|
||
Double Excitation Contribution (+/-): 8.9791 % / 71.6447 %
|
||
|
||
||T1||/||T2|| : 0.4902
|
||
|
||
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 | | 0.136455 |
|
||
| 6 1 | 1 1 | 1 | | -0.403350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.600205 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.258022 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.532088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9441
|
||
|
||
|
||
Printed all single excitations greater than 0.088037
|
||
|
||
|
||
Printed all double excitations greater than 0.179582
|
||
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= 0.500348
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.106122 2.887731
|
||
2 0.232773 6.334073
|
||
3 0.505523 13.755992
|
||
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= 0.505523
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.105826 2.879678
|
||
2 0.232494 6.326481
|
||
3 0.505161 13.746128
|
||
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= 0.505161
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.105847 2.880236
|
||
2 0.232513 6.326998
|
||
3 0.505188 13.746861
|
||
|
||
Converged root to diff. -0.000027 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.623672319014787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9406 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1833 % / 0.8761 %
|
||
|
||
||T1||/||T2|| : 9.6640
|
||
|
||
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 | | 0.985431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026400 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.032043 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.023839 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.198938
|
||
|
||
|
||
Printed all double excitations greater than 0.020585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0697 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1155 % / 0.8148 %
|
||
|
||
||T1||/||T2|| : 10.3196
|
||
|
||
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 | | 0.977360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.027212 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.022351 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.025427 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.199068
|
||
|
||
|
||
Printed all double excitations greater than 0.019290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.2241 %
|
||
|
||
Double Excitation Contribution (+/-): 8.3753 % / 69.4006 %
|
||
|
||
||T1||/||T2|| : 0.5346
|
||
|
||
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 | | 0.137093 |
|
||
| 6 1 | 1 1 | 1 | | -0.437680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.582889 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.249128 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.533337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9469
|
||
|
||
|
||
Printed all single excitations greater than 0.094285
|
||
|
||
|
||
Printed all double excitations greater than 0.176381
|
||
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= 0.232513
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117924 3.208869
|
||
2 0.244289 6.647436
|
||
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= 0.244289
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117520 3.197876
|
||
2 0.243888 6.636537
|
||
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= 0.243888
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117533 3.198247
|
||
2 0.243902 6.636902
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.884958498220399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9087 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1746 % / 0.9166 %
|
||
|
||
||T1||/||T2|| : 9.5204
|
||
|
||
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 | | 0.984676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025339 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.034380 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.198906
|
||
|
||
|
||
Printed all double excitations greater than 0.020893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0711 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1129 % / 0.8160 %
|
||
|
||
||T1||/||T2|| : 10.3273
|
||
|
||
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 | | 0.976616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.026585 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.022365 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.024871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.199069
|
||
|
||
|
||
Printed all double excitations greater than 0.019276
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.117533
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121499 3.306161
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.121499
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121388 3.303142
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.121388
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121391 3.303226
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.007468828913943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3032 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1717 % / 0.9283 %
|
||
|
||
||T1||/||T2|| : 9.4822
|
||
|
||
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 | | 0.984407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024972 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.035003 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.198897
|
||
|
||
|
||
Printed all double excitations greater than 0.020976
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.555494
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1385983128 3.7714519409
|
||
2 0.2661510028 7.2423371938
|
||
3 0.4883927129 13.2898417560
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.990261854247393
|
||
@@ 7 2 -108.862709164309038
|
||
@@ 7 3 -108.640467454167080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6518 %
|
||
|
||
Double Excitation Contribution : 4.3482 %
|
||
|
||
||T1||/||T2|| : 4.6902
|
||
|
||
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 | | 0.973947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.069269 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.045206 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.087057 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.044968 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.195603
|
||
|
||
Printed all double excitations greater than 0.041705
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1421 %
|
||
|
||
Double Excitation Contribution : 3.8579 %
|
||
|
||
||T1||/||T2|| : 4.9921
|
||
|
||
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 | | 0.969591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.054022 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.063125 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.043936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.196104
|
||
|
||
Printed all double excitations greater than 0.039283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2898 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.3010 %
|
||
|
||
Double Excitation Contribution : 64.6990 %
|
||
|
||
||T1||/||T2|| : 0.7387
|
||
|
||
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 | | -0.573089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.247293 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.602641 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.381416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9478
|
||
|
||
Printed all single excitations greater than 0.118829
|
||
|
||
Printed all double excitations greater than 0.160871
|
||
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= 0.488393
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143439 3.903187
|
||
2 0.270804 7.368941
|
||
3 0.492439 13.399944
|
||
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= 0.492439
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143171 3.895894
|
||
2 0.270544 7.361870
|
||
3 0.492209 13.393690
|
||
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= 0.492209
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143186 3.896290
|
||
2 0.270558 7.362258
|
||
3 0.492225 13.394112
|
||
|
||
Converged root to diff. -0.000015 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.636635606831945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5303 %
|
||
|
||
Double Excitation Contribution : 4.4697 %
|
||
|
||
||T1||/||T2|| : 4.6231
|
||
|
||
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 | | 0.973227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.069757 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.047441 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.090342 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.045907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.195479
|
||
|
||
Printed all double excitations greater than 0.042283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1269 %
|
||
|
||
Double Excitation Contribution : 3.8731 %
|
||
|
||
||T1||/||T2|| : 4.9819
|
||
|
||
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 | | 0.969282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.053721 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.062978 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.043577 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.196089
|
||
|
||
Printed all double excitations greater than 0.039360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.1641 %
|
||
|
||
Double Excitation Contribution : 63.8359 %
|
||
|
||
||T1||/||T2|| : 0.7527
|
||
|
||
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 | | -0.579762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.242920 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.597919 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.381050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9475
|
||
|
||
Printed all single excitations greater than 0.120273
|
||
|
||
Printed all double excitations greater than 0.159795
|
||
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= 0.270558
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.155062 4.219448
|
||
2 0.282484 7.686782
|
||
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= 0.282484
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154541 4.205278
|
||
2 0.281948 7.672202
|
||
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= 0.281948
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154564 4.205888
|
||
2 0.281971 7.672833
|
||
|
||
Converged root to diff. -0.000023 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.846888717725989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2353 %
|
||
|
||
Double Excitation Contribution : 4.7647 %
|
||
|
||
||T1||/||T2|| : 4.4708
|
||
|
||
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 | | 0.971421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.070745 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.052397 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.097919 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.048234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.195177
|
||
|
||
Printed all double excitations greater than 0.043656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0879 %
|
||
|
||
Double Excitation Contribution : 3.9121 %
|
||
|
||
||T1||/||T2|| : 4.9560
|
||
|
||
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 | | 0.968444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.052854 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.062358 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.042584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.196049
|
||
|
||
Printed all double excitations greater than 0.039558
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.154564
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159606 4.343103
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.159606
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159427 4.338219
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.159427
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159433 4.338388
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.969427353993794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1163 %
|
||
|
||
Double Excitation Contribution : 4.8837 %
|
||
|
||
||T1||/||T2|| : 4.4132
|
||
|
||
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 | | 0.970652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.071047 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.054241 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.100853 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.049177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.195055
|
||
|
||
Printed all double excitations greater than 0.044198
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.569807
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1017751644 2.7694431026
|
||
2 0.2287272858 6.2239860525
|
||
3 0.5003482066 13.6151672880
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.027085002625100
|
||
@@ 7 2 -108.900132881290318
|
||
@@ 7 3 -108.628511960483792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9525 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1862 % / 0.8613 %
|
||
|
||
||T1||/||T2|| : 9.7192
|
||
|
||
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 | | 0.985674 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026741 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.031129 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.023278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.198950
|
||
|
||
|
||
Printed all double excitations greater than 0.020470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0697 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1164 % / 0.8140 %
|
||
|
||
||T1||/||T2|| : 10.3192
|
||
|
||
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 | | 0.977579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.027389 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.022310 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.025587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.199067
|
||
|
||
|
||
Printed all double excitations greater than 0.019291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6152 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.3762 %
|
||
|
||
Double Excitation Contribution (+/-): 8.9791 % / 71.6447 %
|
||
|
||
||T1||/||T2|| : 0.4902
|
||
|
||
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 | | 0.136455 |
|
||
| 7 1 | 1 1 | 1 | | -0.403350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.258022 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.600205 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.532088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9441
|
||
|
||
|
||
Printed all single excitations greater than 0.088037
|
||
|
||
|
||
Printed all double excitations greater than 0.179582
|
||
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= 0.500348
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.106122 2.887731
|
||
2 0.232773 6.334073
|
||
3 0.505523 13.755992
|
||
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= 0.505523
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.105826 2.879678
|
||
2 0.232494 6.326481
|
||
3 0.505161 13.746128
|
||
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= 0.505161
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.105847 2.880236
|
||
2 0.232513 6.326998
|
||
3 0.505188 13.746861
|
||
|
||
Converged root to diff. -0.000027 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.623672319014801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9406 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1833 % / 0.8761 %
|
||
|
||
||T1||/||T2|| : 9.6640
|
||
|
||
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 | | 0.985431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026400 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.032043 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.023839 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.198938
|
||
|
||
|
||
Printed all double excitations greater than 0.020585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0697 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1155 % / 0.8148 %
|
||
|
||
||T1||/||T2|| : 10.3196
|
||
|
||
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 | | 0.977360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.027212 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.022351 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.025427 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.199068
|
||
|
||
|
||
Printed all double excitations greater than 0.019290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.2241 %
|
||
|
||
Double Excitation Contribution (+/-): 8.3753 % / 69.4006 %
|
||
|
||
||T1||/||T2|| : 0.5346
|
||
|
||
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 | | 0.137093 |
|
||
| 7 1 | 1 1 | 1 | | -0.437680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.249128 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.582889 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.533337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9469
|
||
|
||
|
||
Printed all single excitations greater than 0.094285
|
||
|
||
|
||
Printed all double excitations greater than 0.176381
|
||
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= 0.232513
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117924 3.208869
|
||
2 0.244289 6.647436
|
||
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= 0.244289
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117520 3.197876
|
||
2 0.243888 6.636537
|
||
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= 0.243888
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117533 3.198247
|
||
2 0.243902 6.636902
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.884958498220399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9087 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1746 % / 0.9166 %
|
||
|
||
||T1||/||T2|| : 9.5204
|
||
|
||
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 | | 0.984676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025339 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.034380 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.198906
|
||
|
||
|
||
Printed all double excitations greater than 0.020893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0711 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1129 % / 0.8160 %
|
||
|
||
||T1||/||T2|| : 10.3273
|
||
|
||
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 | | 0.976616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.026585 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.022365 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.024871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.199069
|
||
|
||
|
||
Printed all double excitations greater than 0.019276
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.117533
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121499 3.306161
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.121499
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121388 3.303142
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.121388
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121391 3.303226
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.007468828913943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3032 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1717 % / 0.9283 %
|
||
|
||
||T1||/||T2|| : 9.4822
|
||
|
||
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 | | 0.984407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024972 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.035003 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.198897
|
||
|
||
|
||
Printed all double excitations greater than 0.020976
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.798712
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0389984882 1.0612028447
|
||
2 0.0675132392 1.8371286901
|
||
3 0.7130547629 19.4032071159
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.089861678910694
|
||
@@ 8 2 -109.061346927900146
|
||
@@ 8 3 -108.415805404168253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.0612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9677 %
|
||
|
||
Double Excitation Contribution : 2.0323 %
|
||
|
||
||T1||/||T2|| : 6.9430
|
||
|
||
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 | | 0.698536 |
|
||
| 7 2 | 1 1 | 7 | | -0.698536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | 0.007202 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | -0.007202 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | -0.005919 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | 0.006357 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | 0.005919 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | -0.006357 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.009422 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.009422 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.012394 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | 0.009654 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.009654 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.013831 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.012809 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.012203 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.012203 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.012809 |
|
||
| 5 2 1 3 | 14 7 2 1 | 28 20 | 1111 | -0.006087 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.012394 |
|
||
| 6 2 2 3 | 7 7 1 1 | 35 20 | 1118 | 0.006087 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.009654 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | -0.009654 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.013831 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006470 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006470 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.014681 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.023480 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.006580 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.009075 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.008251 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.023480 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.008251 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | 0.007074 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | 0.007583 |
|
||
| 5 3 2 1 | 1 2 1 2 | 17 9 | 1648 | 0.005846 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.007977 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.006580 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.007536 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.007536 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006627 |
|
||
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | 0.007807 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.024705 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | -0.007807 |
|
||
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.008742 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.006627 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.024705 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | -0.008742 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.008796 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.014681 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.006580 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.006580 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.009075 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.023480 |
|
||
| 8 2 2 1 | 1 2 1 2 | 17 9 | 3168 | -0.005846 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.008251 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.023480 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.008251 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.007977 |
|
||
| 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | -0.007074 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | -0.007583 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006627 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | -0.007807 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.006627 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.007536 |
|
||
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.008742 |
|
||
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | -0.007807 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.007536 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.024705 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.024705 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | 0.008742 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.008796 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012394 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.012886 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.009654 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007511 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.016675 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.007926 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.012813 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | -0.009654 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006345 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.017281 |
|
||
| 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | 0.006316 |
|
||
| 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | 0.006538 |
|
||
| 7 1 2 1 | 7 8 1 2 | 13 21 | 4864 | 0.005851 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.022845 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.005877 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.013831 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.010224 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.007633 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.005717 |
|
||
| 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | 0.007045 |
|
||
| 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | 0.006030 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.009437 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012394 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.012813 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | 0.009654 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007511 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.007926 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.012886 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.009654 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.022845 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.005877 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.013831 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.010224 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.007633 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.005717 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.009437 |
|
||
| 8 3 1 3 | 2 6 1 1 | 2 39 | 5303 | -0.005851 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.017281 |
|
||
| 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | -0.006316 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.016675 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006345 |
|
||
| 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | -0.007045 |
|
||
| 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | -0.006030 |
|
||
| 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | -0.006538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
Printed all single excitations greater than 0.197957
|
||
|
||
Printed all double excitations greater than 0.005702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7574 %
|
||
|
||
Double Excitation Contribution : 3.2426 %
|
||
|
||
||T1||/||T2|| : 5.4626
|
||
|
||
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 | | 0.694662 |
|
||
| 7 2 | 1 1 | 7 | | 0.694662 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.073768 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.073768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
Printed all single excitations greater than 0.196731
|
||
|
||
Printed all double excitations greater than 0.036014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4032 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1682 %
|
||
|
||
Double Excitation Contribution : 98.8318 %
|
||
|
||
||T1||/||T2|| : 0.1087
|
||
|
||
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 | | -0.028556 |
|
||
| 6 3 | 2 1 | 16 | | -0.047828 |
|
||
| 7 2 | 1 1 | 7 | | -0.028556 |
|
||
| 7 2 | 2 1 | 8 | | -0.047828 |
|
||
| 8 1 | 1 2 | 4 | | -0.070697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.675564 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.675565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
Printed all single excitations greater than 0.021616
|
||
|
||
Printed all double excitations greater than 0.198828
|
||
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= 0.713055
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.060344 1.642039
|
||
2 0.086651 2.357893
|
||
3 0.726401 19.766377
|
||
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= 0.726401
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.057432 1.562796
|
||
2 0.084022 2.286367
|
||
3 0.724499 19.714607
|
||
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= 0.724499
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.057855 1.574307
|
||
2 0.084404 2.296756
|
||
3 0.724772 19.722054
|
||
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= 0.724772
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.057796 1.572717
|
||
2 0.084351 2.295311
|
||
3 0.724733 19.720986
|
||
|
||
Converged root to diff. 0.000039 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.404127234378379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.5727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9661 %
|
||
|
||
Double Excitation Contribution : 2.0339 %
|
||
|
||
||T1||/||T2|| : 6.9401
|
||
|
||
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 | | 0.698341 |
|
||
| 7 2 | 1 1 | 7 | | -0.698341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | 0.007317 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | -0.007317 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | -0.006916 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | 0.006907 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | 0.006916 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | -0.006907 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.009583 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.009583 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.012489 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.008565 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | 0.009484 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.007581 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.006314 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.009484 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.013933 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.013258 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.012513 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.012513 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.013258 |
|
||
| 5 2 1 3 | 14 7 2 1 | 28 20 | 1111 | -0.006058 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.012489 |
|
||
| 6 2 2 3 | 7 7 1 1 | 35 20 | 1118 | 0.006058 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.007581 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.006314 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.009484 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.008565 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | -0.009484 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.013933 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006510 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006510 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.014815 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.023651 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.006698 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.009141 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.008291 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.023651 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.008291 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | 0.006972 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | 0.007640 |
|
||
| 5 3 2 1 | 1 2 1 2 | 17 9 | 1648 | 0.005897 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.007904 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.006698 |
|
||
| 6 4 1 2 | 8 2 2 1 | 16 16 | 1927 | -0.005887 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.007854 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.007854 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006665 |
|
||
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | 0.007793 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.024876 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | -0.007793 |
|
||
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.008787 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.006665 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.024876 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | -0.008787 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.008857 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.005738 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.014815 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.006698 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.006698 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.009141 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.023651 |
|
||
| 8 2 2 1 | 1 2 1 2 | 17 9 | 3168 | -0.005897 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.008291 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.023651 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.008291 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.007904 |
|
||
| 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | -0.006972 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | -0.007640 |
|
||
| 7 1 1 2 | 2 5 2 1 | 10 19 | 3561 | 0.005887 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006665 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | -0.007793 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.006665 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.007854 |
|
||
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.008787 |
|
||
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | -0.007793 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.007854 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.024876 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.024876 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | 0.008787 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.008857 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.005738 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012489 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.008701 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.009484 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007534 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.016953 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.007427 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.007716 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | -0.009484 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006325 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.017698 |
|
||
| 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | 0.006294 |
|
||
| 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | 0.006540 |
|
||
| 7 1 2 1 | 7 8 1 2 | 13 21 | 4864 | 0.005918 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.021189 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.013933 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.010256 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.007707 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.005746 |
|
||
| 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | 0.007040 |
|
||
| 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | 0.006118 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.009510 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012489 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.007716 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | 0.009484 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007534 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.007427 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.008701 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.009484 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.021189 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.013933 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.010256 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.007707 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.005746 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.009510 |
|
||
| 8 3 1 3 | 2 6 1 1 | 2 39 | 5303 | -0.005918 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.017698 |
|
||
| 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | -0.006294 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.016953 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006325 |
|
||
| 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | -0.007040 |
|
||
| 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | -0.006118 |
|
||
| 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | -0.006540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
Printed all single excitations greater than 0.197956
|
||
|
||
Printed all double excitations greater than 0.005705
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7035 %
|
||
|
||
Double Excitation Contribution : 3.2965 %
|
||
|
||
||T1||/||T2|| : 5.4162
|
||
|
||
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 | | 0.694304 |
|
||
| 7 2 | 1 1 | 7 | | 0.694304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.073925 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.073925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.196676
|
||
|
||
Printed all double excitations greater than 0.036313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2934 %
|
||
|
||
Double Excitation Contribution : 98.7066 %
|
||
|
||
||T1||/||T2|| : 0.1145
|
||
|
||
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 | | -0.028527 |
|
||
| 6 3 | 2 1 | 16 | | -0.052908 |
|
||
| 7 2 | 1 1 | 7 | | -0.028527 |
|
||
| 7 2 | 2 1 | 8 | | -0.052908 |
|
||
| 8 1 | 1 2 | 4 | | -0.072216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.671702 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.671702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
Printed all single excitations greater than 0.022746
|
||
|
||
Printed all double excitations greater than 0.198702
|
||
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= 0.084351
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.127603 3.472254
|
||
2 0.149001 4.054525
|
||
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= 0.149001
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.123849 3.370115
|
||
2 0.145434 3.957465
|
||
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= 0.145434
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.124063 3.375931
|
||
2 0.145637 3.962991
|
||
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= 0.145637
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.124051 3.375609
|
||
2 0.145626 3.962685
|
||
|
||
Converged root to diff. 0.000011 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.983234167438724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5825 %
|
||
|
||
Double Excitation Contribution : 2.4175 %
|
||
|
||
||T1||/||T2|| : 6.3533
|
||
|
||
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 | | 0.696010 |
|
||
| 7 2 | 1 1 | 7 | | -0.696010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | 0.007964 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | -0.007964 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | -0.011016 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | 0.009046 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | 0.011016 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | -0.009046 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.010342 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.010342 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.012731 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.026814 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.010642 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | 0.008981 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.022574 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.014292 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.006337 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.008981 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.014178 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.014845 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.013541 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.013541 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.014845 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.012731 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.022574 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.014292 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.006337 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.008981 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.026814 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.010642 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | -0.008981 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.014178 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006782 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006782 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.015234 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.024112 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.007091 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.009342 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.008406 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.024112 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.008406 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | 0.006452 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | 0.007764 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.007477 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.007091 |
|
||
| 6 4 1 2 | 8 2 2 1 | 16 16 | 1927 | -0.007639 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.008975 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.008975 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006781 |
|
||
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | 0.007678 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.025314 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | -0.007678 |
|
||
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.008919 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.006781 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.025314 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | -0.008919 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.009031 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.015234 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.007091 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.007091 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.009342 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.024112 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.008406 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.024112 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.008406 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.007477 |
|
||
| 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | -0.006452 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | -0.007764 |
|
||
| 7 1 1 2 | 2 5 2 1 | 10 19 | 3561 | 0.007639 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006781 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | -0.007678 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.006781 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.008975 |
|
||
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.008919 |
|
||
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | -0.007678 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.008975 |
|
||
| 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 | 0.008919 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.009031 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012731 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.006399 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.011296 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.008981 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007556 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.017613 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.010638 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.007646 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | -0.008981 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.018918 |
|
||
| 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | 0.006497 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.014178 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014178 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.010234 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.007865 |
|
||
| 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | 0.006967 |
|
||
| 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | 0.006369 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.009743 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012731 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.010638 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.007646 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | 0.008981 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007556 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.006399 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.011296 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.008981 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.014178 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014178 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.010234 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.007865 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.009743 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.018918 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.017613 |
|
||
| 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | -0.006967 |
|
||
| 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | -0.006369 |
|
||
| 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | -0.006497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
Printed all single excitations greater than 0.197568
|
||
|
||
Printed all double excitations greater than 0.006219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1619 %
|
||
|
||
Double Excitation Contribution : 3.8381 %
|
||
|
||
||T1||/||T2|| : 5.0054
|
||
|
||
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 | | 0.691471 |
|
||
| 7 2 | 1 1 | 7 | | 0.691471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.072781 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.072781 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.196124
|
||
|
||
Printed all double excitations greater than 0.039182
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.124051
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125342 3.410732
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.125342
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125269 3.408752
|
||
|
||
Converged root to diff. 0.000073 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.003590848543794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5700 %
|
||
|
||
Double Excitation Contribution : 2.4300 %
|
||
|
||
||T1||/||T2|| : 6.3365
|
||
|
||
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 | | 0.695939 |
|
||
| 7 2 | 1 1 | 7 | | -0.695939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | 0.007980 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | -0.007980 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | -0.011097 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | 0.009085 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | 0.011097 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | -0.009085 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.010357 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.010357 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.012732 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.027152 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.010796 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | 0.008972 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.022851 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.014431 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.006406 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.008972 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.014180 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.014874 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.013557 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.013557 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.014874 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.012732 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.022851 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.014431 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.006406 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.008972 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.027152 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.010796 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | -0.008972 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.014180 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006788 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006788 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.015239 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.024116 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.007098 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.009344 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.008407 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.024116 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.008407 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | 0.006437 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | 0.007764 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.007464 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.007098 |
|
||
| 6 4 1 2 | 8 2 2 1 | 16 16 | 1927 | -0.007676 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.008995 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.008995 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006782 |
|
||
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | 0.007673 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.025316 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | -0.007673 |
|
||
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.008921 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.006782 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.025316 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | -0.008921 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.009034 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.015239 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.007098 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.007098 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.009344 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.024116 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.008407 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.024116 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.008407 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.007464 |
|
||
| 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | -0.006437 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | -0.007764 |
|
||
| 7 1 1 2 | 2 5 2 1 | 10 19 | 3561 | 0.007676 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006782 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | -0.007673 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.006782 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.008995 |
|
||
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.008921 |
|
||
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | -0.007673 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.008995 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.025316 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.025316 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | 0.008921 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.009034 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012732 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.006700 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.011443 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.008972 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007554 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.017620 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.011002 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.007808 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | -0.008972 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.018937 |
|
||
| 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | 0.006495 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.014027 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014180 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.010230 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.007864 |
|
||
| 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | 0.006964 |
|
||
| 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | 0.006372 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.009747 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012732 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.011002 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.007808 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | 0.008972 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007554 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.006700 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.011443 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.008972 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.014027 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014180 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.010230 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.007864 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.009747 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.018937 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.017620 |
|
||
| 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | -0.006964 |
|
||
| 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | -0.006372 |
|
||
| 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | -0.006495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
Printed all single excitations greater than 0.197555
|
||
|
||
Printed all double excitations greater than 0.006235
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.720493
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0438659279 1.1936526167
|
||
2 0.0748317891 2.0362765641
|
||
3 0.5982351256 16.2788058500
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.084994239203198
|
||
@@ 8 2 -109.054028377970326
|
||
@@ 8 3 -108.530625041484143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.1937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4048 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1097 % / 0.4854 %
|
||
|
||
||T1||/||T2|| : 12.9238
|
||
|
||
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 | | 0.701683 |
|
||
| 7 2 | 1 1 | 7 | | 0.701683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004223 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004223 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.006713 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.004818 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.006713 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.004818 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005864 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005864 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.009916 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.003714 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003563 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007179 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007179 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003563 |
|
||
| 5 2 1 3 | 14 7 2 1 | 28 20 | (-) 1111 | 0.003155 |
|
||
| 6 2 2 3 | 7 7 1 1 | 35 20 | (-) 1118 | 0.003155 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007677 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.009916 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003385 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.003714 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003731 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003731 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007639 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012460 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003592 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003128 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004583 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004279 |
|
||
| 5 3 2 1 | 2 1 1 1 | 18 1 | (-) 1329 | 0.003168 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003654 |
|
||
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.006648 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.003215 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003988 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003743 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003813 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.003199 |
|
||
| 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003264 |
|
||
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003477 |
|
||
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005326 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004265 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.008933 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.013563 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003397 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003249 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003457 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012775 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004161 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | -0.003942 |
|
||
| 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004669 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003285 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005779 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004072 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004457 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004598 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007639 |
|
||
| 7 2 1 1 | 7 1 2 1 | 15 1 | (-) 2846 | 0.003168 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003654 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.003199 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004583 |
|
||
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.006648 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012460 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004279 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003813 |
|
||
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.003215 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003988 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003743 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003592 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003128 |
|
||
| 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003264 |
|
||
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005326 |
|
||
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003477 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003457 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | 0.003942 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003285 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004265 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004072 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.008933 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.013563 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003249 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004161 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005779 |
|
||
| 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004669 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012775 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004457 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003397 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004598 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005927 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006491 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.007941 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003891 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005332 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.003150 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004944 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009099 |
|
||
| 7 1 2 1 | 8 4 1 2 | 14 17 | (-) 4765 | 0.003163 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.007859 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007231 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004353 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005344 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004061 |
|
||
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003633 |
|
||
| 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003289 |
|
||
| 4 1 5 1 | 2 5 1 2 | 24 18 | (+) 4800 | -0.003122 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.004995 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005927 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006491 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007677 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003385 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004944 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003891 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.003150 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.007941 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.007859 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007231 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004353 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005344 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004061 |
|
||
| 8 3 1 3 | 3 3 2 1 | 6 36 | (+) 5232 | -0.003122 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.004995 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009099 |
|
||
| 7 3 2 3 | 8 1 1 1 | 14 34 | (-) 5190 | 0.003163 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005332 |
|
||
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003633 |
|
||
| 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199404
|
||
|
||
|
||
Printed all double excitations greater than 0.003086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9508 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1242 % / 0.9251 %
|
||
|
||
||T1||/||T2|| : 9.7112
|
||
|
||
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 | | 0.701240 |
|
||
| 7 2 | 1 1 | 7 | | -0.701240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.038267 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.038267 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.198948
|
||
|
||
|
||
Printed all double excitations greater than 0.020486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7706 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7687 % / 97.4607 %
|
||
|
||
||T1||/||T2|| : 0.1343
|
||
|
||
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 | | 0.031461 |
|
||
| 8 1 | 1 2 | 4 | | -0.121386 |
|
||
| 8 1 | 3 2 | 6 | | -0.028514 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.682393 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.682393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.026613
|
||
|
||
|
||
Printed all double excitations greater than 0.198221
|
||
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= 0.598235
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.057461 1.563583
|
||
2 0.088365 2.404531
|
||
3 0.606620 16.506964
|
||
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= 0.606620
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.056674 1.542181
|
||
2 0.087572 2.382945
|
||
3 0.606082 16.492321
|
||
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= 0.606082
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.056723 1.543505
|
||
2 0.087621 2.384281
|
||
3 0.606116 16.493246
|
||
|
||
Converged root to diff. -0.000034 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.522744510251201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.5435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4008 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1051 % / 0.4941 %
|
||
|
||
||T1||/||T2|| : 12.8798
|
||
|
||
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 | | 0.701429 |
|
||
| 7 2 | 1 1 | 7 | | 0.701429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004315 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004315 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.007166 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005046 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.007166 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005046 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005954 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005954 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.011141 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.004355 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003665 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007253 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007253 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003665 |
|
||
| 5 2 1 3 | 14 7 2 1 | 28 20 | (-) 1111 | 0.003155 |
|
||
| 6 2 2 3 | 7 7 1 1 | 35 20 | (-) 1118 | 0.003155 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007152 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.011141 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003223 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.004355 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003771 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003771 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007682 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012493 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003663 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003151 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004600 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004289 |
|
||
| 5 3 2 1 | 2 1 1 1 | 18 1 | (-) 1329 | 0.003189 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003669 |
|
||
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.006671 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.003164 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004010 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003754 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003772 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.003228 |
|
||
| 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003478 |
|
||
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003485 |
|
||
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005487 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004371 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.008075 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.013688 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003427 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003473 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012800 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004173 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | -0.003931 |
|
||
| 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004691 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003296 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005793 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004081 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004467 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004625 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007682 |
|
||
| 7 2 1 1 | 7 1 2 1 | 15 1 | (-) 2846 | 0.003189 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003669 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.003228 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004600 |
|
||
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.006671 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012493 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004289 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003772 |
|
||
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.003164 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004010 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003754 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003663 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003151 |
|
||
| 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003478 |
|
||
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005487 |
|
||
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003485 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003473 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | 0.003931 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003296 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004371 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004081 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.008075 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.013688 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004173 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005793 |
|
||
| 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004691 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012800 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004467 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003427 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004625 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005949 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006517 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.006589 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003892 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005377 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004909 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009142 |
|
||
| 7 1 2 1 | 8 4 1 2 | 14 17 | (-) 4765 | 0.003137 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.007083 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007253 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004338 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005337 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004073 |
|
||
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003629 |
|
||
| 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003305 |
|
||
| 4 1 5 1 | 2 5 1 2 | 24 18 | (+) 4800 | -0.003125 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.005019 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005949 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006517 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007152 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003223 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004909 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003892 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.006589 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.007083 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007253 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004338 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005337 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004073 |
|
||
| 8 3 1 3 | 3 3 2 1 | 6 36 | (+) 5232 | -0.003125 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.005019 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009142 |
|
||
| 7 3 2 3 | 8 1 1 1 | 14 34 | (-) 5190 | 0.003137 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005377 |
|
||
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003629 |
|
||
| 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003305 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
|
||
Printed all single excitations greater than 0.199400
|
||
|
||
|
||
Printed all double excitations greater than 0.003096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.3843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9459 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1197 % / 0.9344 %
|
||
|
||
||T1||/||T2|| : 9.6886
|
||
|
||
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 | | 0.701010 |
|
||
| 7 2 | 1 1 | 7 | | -0.701010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.037966 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.037966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.198943
|
||
|
||
|
||
Printed all double excitations greater than 0.020534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4932 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8329 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7696 % / 97.3975 %
|
||
|
||
||T1||/||T2|| : 0.1366
|
||
|
||
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 | | 0.032457 |
|
||
| 8 1 | 1 2 | 4 | | -0.123375 |
|
||
| 8 1 | 3 2 | 6 | | -0.028727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.681748 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.681748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.027077
|
||
|
||
|
||
Printed all double excitations greater than 0.198159
|
||
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= 0.087621
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.086063 2.341889
|
||
2 0.118000 3.210938
|
||
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= 0.118000
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.084994 2.312792
|
||
2 0.116858 3.179880
|
||
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= 0.116858
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.085034 2.313880
|
||
2 0.116901 3.181025
|
||
|
||
Converged root to diff. -0.000042 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.011959658923757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.3139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3821 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0958 % / 0.5221 %
|
||
|
||
||T1||/||T2|| : 12.6819
|
||
|
||
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 | | 0.700712 |
|
||
| 7 2 | 1 1 | 7 | | 0.700712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004582 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004582 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.008215 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005566 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.008215 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005566 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006177 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006177 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005436 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.003857 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013601 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.005637 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003873 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007347 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007347 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003873 |
|
||
| 5 2 1 3 | 14 7 2 1 | 28 20 | (-) 1111 | 0.003160 |
|
||
| 6 2 2 3 | 7 7 1 1 | 35 20 | (-) 1118 | 0.003160 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005891 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013601 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.005637 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005436 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.003857 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003890 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003890 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007762 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012498 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003787 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003164 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004628 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004303 |
|
||
| 5 3 2 1 | 2 1 1 1 | 18 1 | (-) 1329 | 0.003217 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003673 |
|
||
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.006704 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004047 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003760 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003651 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.003276 |
|
||
| 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003976 |
|
||
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003514 |
|
||
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005841 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004581 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006008 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.013808 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003460 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003504 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012783 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004190 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | -0.003890 |
|
||
| 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004729 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003313 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005803 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004089 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004480 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004672 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007762 |
|
||
| 7 2 1 1 | 7 1 2 1 | 15 1 | (-) 2846 | 0.003217 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003673 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.003276 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004628 |
|
||
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.006704 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012498 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004303 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003651 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004047 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003760 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003787 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003164 |
|
||
| 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003976 |
|
||
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005841 |
|
||
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003514 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003504 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | 0.003890 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003313 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004581 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004089 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006008 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.013808 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004190 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005803 |
|
||
| 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004729 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012783 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004480 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003460 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004672 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005976 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006547 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.003642 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003883 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005400 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.004692 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004849 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009116 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005238 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007269 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004272 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005284 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004059 |
|
||
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003604 |
|
||
| 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003307 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.005062 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005976 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006547 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005891 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.004692 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004849 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003883 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.003642 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005238 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007269 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004272 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005284 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004059 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.005062 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009116 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005400 |
|
||
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003604 |
|
||
| 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.199381
|
||
|
||
|
||
Printed all double excitations greater than 0.003144
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9357 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1106 % / 0.9538 %
|
||
|
||
||T1||/||T2|| : 9.6414
|
||
|
||
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 | | 0.700382 |
|
||
| 7 2 | 1 1 | 7 | | -0.700382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.036712 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.036712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.198933
|
||
|
||
|
||
Printed all double excitations greater than 0.020633
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.085034
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.086153 2.344344
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.086153
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.086116 2.343325
|
||
|
||
Converged root to diff. 0.000037 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.042744537461985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.3433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3812 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0955 % / 0.5233 %
|
||
|
||
||T1||/||T2|| : 12.6730
|
||
|
||
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 | | 0.700679 |
|
||
| 7 2 | 1 1 | 7 | | 0.700679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004592 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004592 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.008256 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005587 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.008256 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005587 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006185 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006185 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005539 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.003913 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013685 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.005685 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003878 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007345 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007345 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003878 |
|
||
| 5 2 1 3 | 14 7 2 1 | 28 20 | (-) 1111 | 0.003159 |
|
||
| 6 2 2 3 | 7 7 1 1 | 35 20 | (-) 1118 | 0.003159 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005840 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013685 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.005685 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005539 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.003913 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003895 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003895 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007764 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012496 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003789 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003162 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004629 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004304 |
|
||
| 5 3 2 1 | 2 1 1 1 | 18 1 | (-) 1329 | 0.003217 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003671 |
|
||
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.006704 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004048 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003760 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003647 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.003278 |
|
||
| 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003997 |
|
||
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003515 |
|
||
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005854 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004586 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005930 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.013800 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003458 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003506 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012780 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004191 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | -0.003888 |
|
||
| 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004731 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003314 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005803 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004089 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004480 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004674 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007764 |
|
||
| 7 2 1 1 | 7 1 2 1 | 15 1 | (-) 2846 | 0.003217 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003671 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.003278 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004629 |
|
||
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.006704 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012496 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004304 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003647 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004048 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003760 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003789 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003162 |
|
||
| 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003997 |
|
||
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005854 |
|
||
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003515 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003506 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | 0.003888 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003314 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004586 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004089 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005930 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.013800 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004191 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005803 |
|
||
| 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004731 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012780 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004480 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003458 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004674 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005976 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006547 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.003524 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003883 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005397 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.004809 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004847 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009108 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005172 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007268 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004268 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005280 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004055 |
|
||
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003603 |
|
||
| 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003304 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.005064 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005976 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006547 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005840 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.004809 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004847 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003883 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.003524 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005172 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007268 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004268 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005280 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004055 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.005064 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009108 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005397 |
|
||
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003603 |
|
||
| 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.199380
|
||
|
||
|
||
Printed all double excitations greater than 0.003147
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.5520349153
|
||
Total MP2 energy: -109.2065137621
|
||
Total CC2 energy: -109.2678773351
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5858227 | 15.94105 | 128573.223 | 80.50 |
|
||
| ^1Ag | 2 | 0.6267477 | 17.05467 | 137555.219 | 88.46 |
|
||
| ^1Ag | 3 | 0.6700961 | 18.23424 | 147069.093 | 54.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5358851 | 14.58218 | 117613.186 | 94.54 |
|
||
| ^3Ag | 2 | 0.6131395 | 16.68438 | 134568.570 | 96.64 |
|
||
| ^3Ag | 3 | 0.6931227 | 18.86083 | 152122.842 | 84.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4533295 | 12.33572 | 99494.317 | 74.93 |
|
||
| ^1B3u | 2 | 0.6649092 | 18.09310 | 145930.696 | 93.82 |
|
||
| ^1B3u | 3 | 0.7339005 | 19.97045 | 161072.529 | 84.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4007689 | 10.90548 | 87958.605 | 94.21 |
|
||
| ^3B3u | 2 | 0.6436293 | 17.51404 | 141260.297 | 98.06 |
|
||
| ^3B3u | 3 | 0.7143644 | 19.43884 | 156784.863 | 91.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4533292 | 12.33572 | 99494.262 | 74.93 |
|
||
| ^1B2u | 2 | 0.6649093 | 18.09310 | 145930.716 | 93.82 |
|
||
| ^1B2u | 3 | 0.7339029 | 19.97051 | 161073.073 | 84.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4007690 | 10.90548 | 87958.633 | 94.21 |
|
||
| ^3B2u | 2 | 0.6436289 | 17.51403 | 141260.220 | 98.06 |
|
||
| ^3B2u | 3 | 0.7143694 | 19.43898 | 156785.966 | 91.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6918245 | 18.82550 | 151837.915 | 44.95 |
|
||
| ^1B1g | 2 | 0.7007424 | 19.06817 | 153795.168 | 45.33 |
|
||
| ^1B1g | 3 | 0.8169795 | 22.23114 | 179306.277 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6990481 | 19.02207 | 153423.321 | 79.25 |
|
||
| ^3B1g | 2 | 0.6996416 | 19.03822 | 153553.590 | 76.06 |
|
||
| ^3B1g | 3 | 0.8174107 | 22.24288 | 179400.919 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2902803 | 7.89893 | 63709.153 | 96.65 |
|
||
| ^1B1u | 2 | 0.3448363 | 9.38347 | 75682.813 | 95.46 |
|
||
| ^1B1u | 3 | 0.4748710 | 12.92190 | 104222.140 | 92.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1639164 | 4.46039 | 35975.487 | 99.25 |
|
||
| ^3B1u | 2 | 0.2141090 | 5.82620 | 46991.502 | 99.21 |
|
||
| ^3B1u | 3 | 0.3336950 | 9.08030 | 73237.582 | 98.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2491966 | 6.78099 | 54692.338 | 93.46 |
|
||
| ^1B2g | 2 | 0.4165212 | 11.33412 | 91415.838 | 96.96 |
|
||
| ^1B2g | 3 | 0.6493712 | 17.67029 | 142520.494 | 79.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2142509 | 5.83006 | 47022.632 | 98.19 |
|
||
| ^3B2g | 2 | 0.3725744 | 10.13826 | 81770.623 | 99.13 |
|
||
| ^3B2g | 3 | 0.6372305 | 17.33993 | 139855.937 | 95.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2491966 | 6.78099 | 54692.338 | 93.46 |
|
||
| ^1B3g | 2 | 0.4165212 | 11.33412 | 91415.838 | 96.96 |
|
||
| ^1B3g | 3 | 0.6493712 | 17.67029 | 142520.494 | 79.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2142509 | 5.83006 | 47022.632 | 98.19 |
|
||
| ^3B3g | 2 | 0.3725744 | 10.13826 | 81770.623 | 99.13 |
|
||
| ^3B3g | 3 | 0.6372305 | 17.33993 | 139855.937 | 95.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2584645 | 7.03318 | 56726.411 | 97.25 |
|
||
| ^1Au | 2 | 0.2902804 | 7.89893 | 63709.191 | 96.65 |
|
||
| ^1Au | 3 | 0.8733344 | 23.76464 | 191674.736 | 89.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2141075 | 5.82616 | 46991.172 | 99.21 |
|
||
| ^3Au | 2 | 0.2546351 | 6.92897 | 55885.942 | 98.96 |
|
||
| ^3Au | 3 | 0.8702638 | 23.68108 | 191000.823 | 97.09 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.6820546195
|
||
2 ^1Ag -108.6411296351
|
||
3 ^1Ag -108.5977812357
|
||
1 ^3Ag -108.7319922240
|
||
2 ^3Ag -108.6547378114
|
||
3 ^3Ag -108.5747546627
|
||
1 ^1B3u -108.8145478657
|
||
2 ^1B3u -108.6029681565
|
||
3 ^1B3u -108.5339768848
|
||
1 ^3B3u -108.8671084381
|
||
2 ^3B3u -108.6242480584
|
||
3 ^3B3u -108.5535129297
|
||
1 ^1B2u -108.8145481163
|
||
2 ^1B2u -108.6029680613
|
||
3 ^1B2u -108.5339744087
|
||
1 ^3B2u -108.8671083104
|
||
2 ^3B2u -108.6242484094
|
||
3 ^3B2u -108.5535079064
|
||
1 ^1B1g -108.5760528837
|
||
2 ^1B1g -108.5671349813
|
||
3 ^1B1g -108.4508978144
|
||
1 ^3B1g -108.5688292432
|
||
2 ^3B1g -108.5682356945
|
||
3 ^3B1g -108.4504665968
|
||
1 ^1B1u -108.9775970712
|
||
2 ^1B1u -108.9230410630
|
||
3 ^1B1u -108.7930063178
|
||
1 ^3B1u -109.1039609551
|
||
2 ^3B1u -109.0537682938
|
||
3 ^3B1u -108.9341823562
|
||
1 ^1B2g -109.0186807030
|
||
2 ^1B2g -108.8513561261
|
||
3 ^1B2g -108.6185061792
|
||
1 ^3B2g -109.0536264553
|
||
2 ^3B2g -108.8953029583
|
||
3 ^3B2g -108.6306467912
|
||
1 ^1B3g -109.0186807030
|
||
2 ^1B3g -108.8513561261
|
||
3 ^1B3g -108.6185061792
|
||
1 ^3B3g -109.0536264553
|
||
2 ^3B3g -108.8953029583
|
||
3 ^3B3g -108.6306467912
|
||
1 ^1Au -109.0094127857
|
||
2 ^1Au -108.9775969007
|
||
3 ^1Au -108.3945429721
|
||
1 ^3Au -109.0537697980
|
||
2 ^3Au -109.0132422464
|
||
3 ^3Au -108.3976135443
|
||
|
||
|
||
Total SCF energy: -108.5520349153
|
||
Total RSTAR energy: -109.2678773351
|
||
Total CCSD energy: -109.0654406653
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.2321535 | 6.31722 | 50951.807 | 0.93 |
|
||
| ^1Ag | 2 | 0.2963913 | 8.06522 | 65050.377 | 0.03 |
|
||
| ^1Ag | 3 | 0.3634106 | 9.88891 | 79759.417 | 4.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.4148202 | 11.28783 | 91042.514 | 9.54 |
|
||
| ^3Ag | 2 | 0.4245241 | 11.55189 | 93172.260 | 2.01 |
|
||
| ^3Ag | 3 | 0.5376649 | 14.63061 | 118003.807 | 94.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3375259 | 9.18455 | 74078.377 | 15.60 |
|
||
| ^1B3u | 2 | 0.3798050 | 10.33502 | 83357.567 | 0.03 |
|
||
| ^1B3u | 3 | 0.4306513 | 11.71862 | 94517.038 | 6.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3004523 | 8.17572 | 65941.662 | 1.78 |
|
||
| ^3B3u | 2 | 0.3499588 | 9.52286 | 76807.077 | 55.66 |
|
||
| ^3B3u | 3 | 0.3955648 | 10.76386 | 86816.430 | 76.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3375258 | 9.18455 | 74078.359 | 15.60 |
|
||
| ^1B2u | 2 | 0.3798050 | 10.33502 | 83357.558 | 0.03 |
|
||
| ^1B2u | 3 | 0.4306513 | 11.71862 | 94517.035 | 6.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3004523 | 8.17572 | 65941.662 | 1.78 |
|
||
| ^3B2u | 2 | 0.3499588 | 9.52286 | 76807.077 | 55.66 |
|
||
| ^3B2u | 3 | 0.3955646 | 10.76386 | 86816.390 | 76.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.2963912 | 8.06521 | 65050.345 | 0.02 |
|
||
| ^1B1g | 2 | 0.3634143 | 9.88901 | 79760.213 | 2.75 |
|
||
| ^1B1g | 3 | 0.3739274 | 10.17508 | 82067.572 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.2317343 | 6.30581 | 50859.810 | 0.18 |
|
||
| ^3B1g | 2 | 0.2927013 | 7.96481 | 64240.504 | 0.61 |
|
||
| ^3B1g | 3 | 0.3889471 | 10.58379 | 85364.011 | 6.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.1821319 | 4.95606 | 39973.334 | 94.66 |
|
||
| ^1B1u | 2 | 0.2711036 | 7.37710 | 59500.359 | 94.97 |
|
||
| ^1B1u | 3 | 0.5641058 | 15.35010 | 123806.916 | 91.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0154797 | 0.42122 | 3397.397 | 99.44 |
|
||
| ^3B1u | 2 | 0.0968402 | 2.63516 | 21253.971 | 99.30 |
|
||
| ^3B1u | 3 | 0.2561802 | 6.97102 | 56225.064 | 99.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1790580 | 4.87242 | 39298.685 | 94.55 |
|
||
| ^1B2g | 2 | 0.3111417 | 8.46660 | 68287.707 | 95.81 |
|
||
| ^1B2g | 3 | 0.5554943 | 15.11577 | 121916.900 | 54.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1332703 | 3.62647 | 29249.453 | 98.86 |
|
||
| ^3B2g | 2 | 0.2625770 | 7.14508 | 57628.979 | 99.05 |
|
||
| ^3B2g | 3 | 0.5698069 | 15.50524 | 125058.166 | 88.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1790580 | 4.87242 | 39298.685 | 94.55 |
|
||
| ^1B3g | 2 | 0.3111417 | 8.46660 | 68287.707 | 95.81 |
|
||
| ^1B3g | 3 | 0.5554943 | 15.11577 | 121916.900 | 54.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1332703 | 3.62647 | 29249.453 | 98.86 |
|
||
| ^3B3g | 2 | 0.2625770 | 7.14508 | 57628.979 | 99.05 |
|
||
| ^3B3g | 3 | 0.5698069 | 15.50524 | 125058.166 | 88.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1584277 | 4.31104 | 34770.855 | 96.37 |
|
||
| ^1Au | 2 | 0.1821319 | 4.95606 | 39973.342 | 94.66 |
|
||
| ^1Au | 3 | 0.7987120 | 21.73406 | 175297.014 | 75.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.0968403 | 2.63516 | 21253.983 | 99.30 |
|
||
| ^3Au | 2 | 0.1381170 | 3.75835 | 30313.169 | 98.87 |
|
||
| ^3Au | 3 | 0.7204933 | 19.60562 | 158130.006 | 3.71 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8332871473
|
||
2 ^1Ag -108.7690493351
|
||
3 ^1Ag -108.7020300175
|
||
1 ^3Ag -108.6506204449
|
||
2 ^3Ag -108.6409166093
|
||
3 ^3Ag -108.5277757559
|
||
1 ^1B3u -108.7279147396
|
||
2 ^1B3u -108.6856356393
|
||
3 ^1B3u -108.6347893498
|
||
1 ^3B3u -108.7649883446
|
||
2 ^3B3u -108.7154818676
|
||
3 ^3B3u -108.6698759015
|
||
1 ^1B2u -108.7279148238
|
||
2 ^1B2u -108.6856356818
|
||
3 ^1B2u -108.6347893641
|
||
1 ^3B2u -108.7649883442
|
||
2 ^3B2u -108.7154818699
|
||
3 ^3B2u -108.6698760817
|
||
1 ^1B1g -108.7690494828
|
||
2 ^1B1g -108.7020263931
|
||
3 ^1B1g -108.6915132924
|
||
1 ^3B1g -108.8337063196
|
||
2 ^3B1g -108.7727393911
|
||
3 ^3B1g -108.6764936078
|
||
1 ^1B1u -108.8833087524
|
||
2 ^1B1u -108.7943370804
|
||
3 ^1B1u -108.5013348454
|
||
1 ^3B1u -109.0499609849
|
||
2 ^3B1u -108.9686004471
|
||
3 ^3B1u -108.8092604202
|
||
1 ^1B2g -108.8863826783
|
||
2 ^1B2g -108.7542989739
|
||
3 ^1B2g -108.5099463911
|
||
1 ^3B2g -108.9321703517
|
||
2 ^3B2g -108.8028637141
|
||
3 ^3B2g -108.4956337291
|
||
1 ^1B3g -108.8863826783
|
||
2 ^1B3g -108.7542989739
|
||
3 ^1B3g -108.5099463911
|
||
1 ^3B3g -108.9321703517
|
||
2 ^3B3g -108.8028637141
|
||
3 ^3B3g -108.4956337291
|
||
1 ^1Au -108.9070129914
|
||
2 ^1Au -108.8833087157
|
||
3 ^1Au -108.2667286934
|
||
1 ^3Au -108.9686003945
|
||
2 ^3Au -108.9273237020
|
||
3 ^3Au -108.3449473395
|
||
|
||
|
||
Total SCF energy: -108.5520349153
|
||
Total RSTAR energy: -109.0654406653
|
||
Total CC3 energy: -109.1288601671
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.1759935 | 4.78903 | 38626.108 | 0.71 |
|
||
| ^1Ag | 2 | 0.2488188 | 6.77070 | 54609.413 | 0.02 |
|
||
| ^1Ag | 3 | 0.3008459 | 8.18643 | 66028.051 | 1.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.3317333 | 9.02692 | 72807.042 | 5.30 |
|
||
| ^3Ag | 2 | 0.3510526 | 9.55263 | 77047.144 | 1.45 |
|
||
| ^3Ag | 3 | 0.5198238 | 14.14512 | 114088.127 | 80.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2638974 | 7.18101 | 57918.777 | 7.04 |
|
||
| ^1B3u | 2 | 0.3098159 | 8.43052 | 67996.720 | 0.03 |
|
||
| ^1B3u | 3 | 0.3548858 | 9.65693 | 77888.430 | 1.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2239350 | 6.09358 | 49148.044 | 1.81 |
|
||
| ^3B3u | 2 | 0.2744727 | 7.46878 | 60239.788 | 14.54 |
|
||
| ^3B3u | 3 | 0.2927509 | 7.96616 | 64251.402 | 0.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2638974 | 7.18101 | 57918.777 | 7.04 |
|
||
| ^1B2u | 2 | 0.3098159 | 8.43052 | 67996.720 | 0.03 |
|
||
| ^1B2u | 3 | 0.3548858 | 9.65693 | 77888.430 | 1.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2239350 | 6.09358 | 49148.044 | 1.81 |
|
||
| ^3B2u | 2 | 0.2744715 | 7.46875 | 60239.540 | 14.55 |
|
||
| ^3B2u | 3 | 0.3339636 | 9.08761 | 73296.539 | 2.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.2488186 | 6.77070 | 54609.367 | 0.02 |
|
||
| ^1B1g | 2 | 0.3008403 | 8.18628 | 66026.814 | 0.78 |
|
||
| ^1B1g | 3 | 0.3127281 | 8.50976 | 68635.880 | 0.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.1795392 | 4.88551 | 39404.289 | 0.19 |
|
||
| ^3B1g | 2 | 0.2312418 | 6.29241 | 50751.704 | 0.53 |
|
||
| ^3B1g | 3 | 0.3300674 | 8.98159 | 72441.414 | 2.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.1456311 | 3.96282 | 31962.322 | 96.16 |
|
||
| ^1B1u | 2 | 0.1775488 | 4.83135 | 38967.456 | 96.48 |
|
||
| ^1B1u | 3 | 0.4085756 | 11.11791 | 89671.974 | 92.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0279484 | 0.76052 | 6133.975 | 99.37 |
|
||
| ^3B1u | 2 | 0.0861193 | 2.34343 | 18901.000 | 99.38 |
|
||
| ^3B1u | 3 | 0.2454524 | 6.67910 | 53870.580 | 98.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1594328 | 4.33839 | 34991.458 | 95.12 |
|
||
| ^1B2g | 2 | 0.2819714 | 7.67283 | 61885.579 | 96.09 |
|
||
| ^1B2g | 3 | 0.4922246 | 13.39411 | 108030.803 | 36.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1213913 | 3.30323 | 26642.319 | 98.90 |
|
||
| ^3B2g | 2 | 0.2439017 | 6.63690 | 53530.228 | 99.07 |
|
||
| ^3B2g | 3 | 0.5051878 | 13.74686 | 110875.916 | 22.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1594328 | 4.33839 | 34991.458 | 95.12 |
|
||
| ^1B3g | 2 | 0.2819714 | 7.67283 | 61885.579 | 96.09 |
|
||
| ^1B3g | 3 | 0.4922246 | 13.39411 | 108030.803 | 36.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1213913 | 3.30323 | 26642.319 | 98.90 |
|
||
| ^3B3g | 2 | 0.2439017 | 6.63690 | 53530.228 | 99.07 |
|
||
| ^3B3g | 3 | 0.5051878 | 13.74686 | 110875.916 | 22.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1252693 | 3.40875 | 27493.437 | 97.57 |
|
||
| ^1Au | 2 | 0.1456260 | 3.96269 | 31961.212 | 96.16 |
|
||
| ^1Au | 3 | 0.7247329 | 19.72099 | 159060.492 | 1.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.0861156 | 2.34333 | 18900.196 | 99.38 |
|
||
| ^3Au | 2 | 0.1169005 | 3.18102 | 25656.696 | 98.94 |
|
||
| ^3Au | 3 | 0.6061157 | 16.49325 | 133027.009 | 1.83 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.9528666665
|
||
2 ^1Ag -108.8800413731
|
||
3 ^1Ag -108.8280142284
|
||
1 ^3Ag -108.7971268715
|
||
2 ^3Ag -108.7778075437
|
||
3 ^3Ag -108.6090364062
|
||
1 ^1B3u -108.8649627980
|
||
2 ^1B3u -108.8190443109
|
||
3 ^1B3u -108.7739743640
|
||
1 ^3B3u -108.9049251996
|
||
2 ^3B3u -108.8543874930
|
||
3 ^3B3u -108.8361092359
|
||
1 ^1B2u -108.8649627980
|
||
2 ^1B2u -108.8190443109
|
||
3 ^1B2u -108.7739743640
|
||
1 ^3B2u -108.9049252003
|
||
2 ^3B2u -108.8543886230
|
||
3 ^3B2u -108.7948965616
|
||
1 ^1B1g -108.8800415792
|
||
2 ^1B1g -108.8280198645
|
||
3 ^1B1g -108.8161320845
|
||
1 ^3B1g -108.9493210134
|
||
2 ^3B1g -108.8976183867
|
||
3 ^3B1g -108.7987927966
|
||
1 ^1B1u -108.9832291091
|
||
2 ^1B1u -108.9513113704
|
||
3 ^1B1u -108.7202845879
|
||
1 ^3B1u -109.1009117213
|
||
2 ^3B1u -109.0427408753
|
||
3 ^3B1u -108.8834077412
|
||
1 ^1B2g -108.9694273540
|
||
2 ^1B2g -108.8468887177
|
||
3 ^1B2g -108.6366356068
|
||
1 ^3B2g -109.0074688289
|
||
2 ^3B2g -108.8849584982
|
||
3 ^3B2g -108.6236723190
|
||
1 ^1B3g -108.9694273540
|
||
2 ^1B3g -108.8468887177
|
||
3 ^1B3g -108.6366356068
|
||
1 ^3B3g -109.0074688289
|
||
2 ^3B3g -108.8849584982
|
||
3 ^3B3g -108.6236723190
|
||
1 ^1Au -109.0035908485
|
||
2 ^1Au -108.9832341674
|
||
3 ^1Au -108.4041272344
|
||
1 ^3Au -109.0427445375
|
||
2 ^3Au -109.0119596589
|
||
3 ^3Au -108.5227445103
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 9560.065 2123.947
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:09:53 2019
|
||
Host name : nazare020.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 2 hours 39 minutes 21 seconds
|
||
Total wall time used in DALTON: 35 minutes 24 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:09:53 2019
|
||
Host name : nazare020.cluster
|