18596 lines
828 KiB
Plaintext
18596 lines
828 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) : Fri Jan 24 13:55:58 2020
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Host name : nazare121
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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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 3.400
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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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-pVQZ"
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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 1.70000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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* Character table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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B2g | 1 -1 1 -1 1 -1 1 -1
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B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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* Direct product table
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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B2u | B2u B1g Ag B3u B3g Au B1u B2g
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B1g | B1g B2u B3u Ag Au B3g B2g B1u
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B1u | B1u B2g B3g Au Ag B3u B2u B1g
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B2g | B2g B1u Au B3g B3u Ag B1g B2u
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B3g | B3g Au B1u B2g B2u B1g Ag B3u
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||
Au | Au B3g B2g B1u B1g B2u B3u Ag
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||
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||
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||
Isotopic Masses
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||
---------------
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||
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||
N _1 14.003074
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||
N _2 14.003074
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||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
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||
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Number of atom types : 1
|
||
Total number of atoms: 2
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||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
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label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
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||
----------------------------------------------------------------------
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||
total: 2 14.0000 166 140
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||
----------------------------------------------------------------------
|
||
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 1.7000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.7000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 1.799203 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 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 22.664883 0.000000 1.000000 0.000000
|
||
IC 22.664883 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 22297.89 MHz ( 0.743777 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 14.411764705882 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
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 s 9 + 10
|
||
6 N pz 15 - 16
|
||
7 N pz 21 - 22
|
||
8 N pz 27 - 28
|
||
9 N pz 33 - 34
|
||
10 N dxx 35 + 36
|
||
11 N dyy 41 + 42
|
||
12 N dzz 45 + 46
|
||
13 N dxx 47 + 48
|
||
14 N dyy 53 + 54
|
||
15 N dzz 57 + 58
|
||
16 N dxx 59 + 60
|
||
17 N dyy 65 + 66
|
||
18 N dzz 69 + 70
|
||
19 N fxxz 75 - 76
|
||
20 N fyyz 85 - 86
|
||
21 N fzzz 89 - 90
|
||
22 N fxxz 95 - 96
|
||
23 N fyyz 105 - 106
|
||
24 N fzzz 109 - 110
|
||
25 N g500 111 + 112
|
||
26 N g500 117 + 118
|
||
27 N g500 121 + 122
|
||
28 N g500 131 + 132
|
||
29 N g500 135 + 136
|
||
30 N g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 N px 11 + 12
|
||
32 N px 17 + 18
|
||
33 N px 23 + 24
|
||
34 N px 29 + 30
|
||
35 N dxz 39 - 40
|
||
36 N dxz 51 - 52
|
||
37 N dxz 63 - 64
|
||
38 N fxxx 71 + 72
|
||
39 N fxyy 77 + 78
|
||
40 N fxzz 81 + 82
|
||
41 N fxxx 91 + 92
|
||
42 N fxyy 97 + 98
|
||
43 N fxzz 101 + 102
|
||
44 N g500 115 - 116
|
||
45 N g500 125 - 126
|
||
46 N g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 N py 13 + 14
|
||
48 N py 19 + 20
|
||
49 N py 25 + 26
|
||
50 N py 31 + 32
|
||
51 N dyz 43 - 44
|
||
52 N dyz 55 - 56
|
||
53 N dyz 67 - 68
|
||
54 N fxxy 73 + 74
|
||
55 N fyyy 83 + 84
|
||
56 N fyzz 87 + 88
|
||
57 N fxxy 93 + 94
|
||
58 N fyyy 103 + 104
|
||
59 N fyzz 107 + 108
|
||
60 N g500 119 - 120
|
||
61 N g500 133 - 134
|
||
62 N g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 N dxy 37 + 38
|
||
64 N dxy 49 + 50
|
||
65 N dxy 61 + 62
|
||
66 N fxyz 79 - 80
|
||
67 N fxyz 99 - 100
|
||
68 N g500 113 + 114
|
||
69 N g500 123 + 124
|
||
70 N g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 N s 1 - 2
|
||
72 N s 3 - 4
|
||
73 N s 5 - 6
|
||
74 N s 7 - 8
|
||
75 N s 9 - 10
|
||
76 N pz 15 + 16
|
||
77 N pz 21 + 22
|
||
78 N pz 27 + 28
|
||
79 N pz 33 + 34
|
||
80 N dxx 35 - 36
|
||
81 N dyy 41 - 42
|
||
82 N dzz 45 - 46
|
||
83 N dxx 47 - 48
|
||
84 N dyy 53 - 54
|
||
85 N dzz 57 - 58
|
||
86 N dxx 59 - 60
|
||
87 N dyy 65 - 66
|
||
88 N dzz 69 - 70
|
||
89 N fxxz 75 + 76
|
||
90 N fyyz 85 + 86
|
||
91 N fzzz 89 + 90
|
||
92 N fxxz 95 + 96
|
||
93 N fyyz 105 + 106
|
||
94 N fzzz 109 + 110
|
||
95 N g500 111 - 112
|
||
96 N g500 117 - 118
|
||
97 N g500 121 - 122
|
||
98 N g500 131 - 132
|
||
99 N g500 135 - 136
|
||
100 N g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 N px 11 - 12
|
||
102 N px 17 - 18
|
||
103 N px 23 - 24
|
||
104 N px 29 - 30
|
||
105 N dxz 39 + 40
|
||
106 N dxz 51 + 52
|
||
107 N dxz 63 + 64
|
||
108 N fxxx 71 - 72
|
||
109 N fxyy 77 - 78
|
||
110 N fxzz 81 - 82
|
||
111 N fxxx 91 - 92
|
||
112 N fxyy 97 - 98
|
||
113 N fxzz 101 - 102
|
||
114 N g500 115 + 116
|
||
115 N g500 125 + 126
|
||
116 N g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 N py 13 - 14
|
||
118 N py 19 - 20
|
||
119 N py 25 - 26
|
||
120 N py 31 - 32
|
||
121 N dyz 43 + 44
|
||
122 N dyz 55 + 56
|
||
123 N dyz 67 + 68
|
||
124 N fxxy 73 - 74
|
||
125 N fyyy 83 - 84
|
||
126 N fyzz 87 - 88
|
||
127 N fxxy 93 - 94
|
||
128 N fyyy 103 - 104
|
||
129 N fyzz 107 - 108
|
||
130 N g500 119 + 120
|
||
131 N g500 133 + 134
|
||
132 N g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 N dxy 37 - 38
|
||
134 N dxy 49 - 50
|
||
135 N dxy 61 - 62
|
||
136 N fxyz 79 + 80
|
||
137 N fxyz 99 + 100
|
||
138 N g500 113 - 114
|
||
139 N g500 123 - 124
|
||
140 N g500 127 - 128
|
||
|
||
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
|
||
|
||
|
||
Time used in DERHAM is 0.15 seconds
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
|
||
HERMIT - Megabytes written: 71.348
|
||
|
||
Time used in TWOINT is 2.83 seconds
|
||
Total CPU time used in HERMIT: 3.19 seconds
|
||
Total wall time used in HERMIT: 1.66 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
|
||
-15.668244 -1.118957 -0.549745
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.561167
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.561167
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.668496 -0.889778 -0.382379
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.456233
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.456233
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 13:55:59 2020
|
||
Host name : nazare121
|
||
|
||
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 140 | 30 16 16 8 30 16 16 8
|
||
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.24 seconds
|
||
WALL time used in FORMSUP is 0.24 seconds
|
||
@ 1 -108.398787716 1.41D+00 -1.08D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.009260
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.481988437 2.45D-01 -8.32D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012149
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.485445802 6.08D-02 -3.46D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011331
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.485847960 1.15D-02 -4.02D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010982
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.485865678 1.77D-03 -1.77D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010934
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.485866060 3.05D-04 -3.83D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010922
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.485866068 6.48D-05 -7.68D-09 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010926
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.485866069 9.18D-06 -5.55D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010925
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.485866069 9.76D-07 -1.10D-11 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.485866068638 9.76D-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 -15.82223575 -1.14340816 -0.52770219 0.26278003 0.42669568
|
||
0.79791055 1.14874022 1.18972863 1.48006098 2.43949493
|
||
2.44688510 2.92508280 2.98622693 3.21016907 3.79620920
|
||
6.58096714 6.94622451 7.03399526 7.10807767 8.62337103
|
||
8.66640605 8.88478297 9.05419984
|
||
|
||
2 B3u -0.43796098 0.38377969 0.82845803 1.34986428 2.44733554
|
||
2.59667149 3.08896687 3.14739667 6.79302014 7.07680034
|
||
8.57997782 8.70371952 8.73351449 9.14000862 10.80289123
|
||
25.83939685
|
||
|
||
3 B2u -0.43796098 0.38377969 0.82845803 1.34986428 2.44733554
|
||
2.59667149 3.08896687 3.14739667 6.79302014 7.07680034
|
||
8.57997782 8.70371952 8.73351449 9.14000862 10.80289123
|
||
25.83939685
|
||
|
||
4 B1g 0.79791055 2.44688510 2.92508280 6.94622451 7.10807767
|
||
8.66640605 8.88478297 10.57073286
|
||
|
||
5 B1u -15.82182059 -0.95191840 0.09146874 0.34162968 0.55096479
|
||
0.99342971 1.22473749 1.38449360 2.16541759 2.90449475
|
||
3.03844120 3.09323941 3.15264084 3.79416892 4.65960180
|
||
6.71573360 7.11422094 7.33456487 7.76866019 8.71506496
|
||
8.91509130 9.16438466
|
||
|
||
6 B2g -0.06661948 0.45236646 1.27362026 1.48740044 2.70215161
|
||
3.11645537 3.20721278 3.67400665 7.15682753 7.63298768
|
||
8.60914839 8.75913180 9.44886034 9.52453645 12.17797590
|
||
25.96696891
|
||
|
||
7 B3g -0.06661948 0.45236646 1.27362026 1.48740044 2.70215161
|
||
3.11645537 3.20721278 3.67400665 7.15682753 7.63298768
|
||
8.60914839 8.75913180 9.44886034 9.52453645 12.17797590
|
||
25.96696891
|
||
|
||
8 Au 0.99342971 2.90449475 3.09323941 7.11422094 7.33456487
|
||
8.91509130 9.16438466 10.94108750
|
||
|
||
E(LUMO) : -0.06661948 au (symmetry 7)
|
||
- E(HOMO) : -0.43796098 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.37134150 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.501 0.329
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.485866068638
|
||
@ Nuclear repulsion: 14.411764705882
|
||
@ Electronic energy: -122.897630774520
|
||
|
||
@ Final gradient norm: 0.000000975822
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 13:56:00 2020
|
||
Host name : nazare121
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 24Jan20 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 0.7086 -0.0050 0.0033 0.0911 -0.0226 -0.0000 -0.2426
|
||
2 N :s 0.0043 0.6649 0.1663 0.0828 -0.0667 -0.0000 -1.4584
|
||
3 N :s 0.0016 0.0061 0.0015 -0.7819 0.1659 0.0000 2.0659
|
||
4 N :s -0.0060 -0.0015 -0.0014 -0.2631 0.1166 0.0000 -1.7591
|
||
5 N :s -0.0026 -0.0426 0.0748 3.2463 -0.4172 0.0000 -3.8201
|
||
6 N :pz -0.0081 -0.0776 0.6517 -0.0807 -0.2472 -0.0000 -0.0826
|
||
7 N :pz 0.0045 0.0011 -0.0087 0.1256 0.9085 0.0000 -0.1099
|
||
8 N :pz 0.0050 -0.0042 -0.0021 -0.5672 -3.9334 -0.0000 0.5376
|
||
9 N :pz 0.0019 0.0079 -0.0042 0.2448 1.4722 -0.0000 0.0851
|
||
10 N :dxx -0.0007 0.0018 0.0007 -0.0290 0.0025 0.0821 0.0759
|
||
11 N :dyy -0.0007 0.0018 0.0007 -0.0290 0.0025 -0.0821 0.0759
|
||
12 N :dzz -0.0008 0.0023 -0.0014 -0.0331 0.0201 0.0000 0.0648
|
||
13 N :dxx 0.0021 -0.0054 0.0014 -0.0596 0.0278 -0.3703 0.1396
|
||
14 N :dyy 0.0021 -0.0054 0.0014 -0.0596 0.0278 0.3703 0.1396
|
||
15 N :dzz 0.0028 -0.0001 -0.0062 -0.0439 -0.0436 0.0000 0.1710
|
||
16 N :dxx 0.0005 -0.0012 -0.0012 -0.5757 0.1233 0.3733 1.3275
|
||
17 N :dyy 0.0005 -0.0012 -0.0012 -0.5757 0.1233 -0.3733 1.3275
|
||
18 N :dzz 0.0004 0.0068 -0.0170 -0.5860 0.1571 -0.0000 1.1693
|
||
19 N :fxxz -0.0002 -0.0000 0.0001 0.0035 0.0255 0.0003 -0.0036
|
||
20 N :fyyz -0.0002 -0.0000 0.0001 0.0035 0.0255 -0.0003 -0.0036
|
||
21 N :fzzz -0.0002 -0.0002 0.0002 0.0035 0.0244 -0.0000 -0.0023
|
||
22 N :fxxz -0.0002 0.0010 -0.0009 0.0594 0.4217 -0.0059 -0.0563
|
||
23 N :fyyz -0.0002 0.0010 -0.0009 0.0594 0.4217 0.0059 -0.0563
|
||
24 N :fzzz -0.0002 -0.0009 0.0012 0.0608 0.4215 0.0000 -0.0552
|
||
25 N :g500 -0.0002 0.0005 0.0000 -0.0084 0.0002 0.0348 0.0239
|
||
26 N :g500 -0.0004 0.0010 0.0000 -0.0168 0.0005 0.0000 0.0479
|
||
27 N :g500 -0.0004 0.0008 0.0002 -0.0174 0.0052 0.0347 0.0417
|
||
28 N :g500 -0.0002 0.0005 0.0000 -0.0084 0.0002 -0.0348 0.0239
|
||
29 N :g500 -0.0004 0.0008 0.0002 -0.0174 0.0052 -0.0347 0.0417
|
||
30 N :g500 -0.0003 0.0005 -0.0002 -0.0101 0.0086 0.0000 0.0203
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s 0.0075 0.0370 -0.0916 -0.0000 -0.0000 0.4064
|
||
2 N :s 0.1732 0.2553 -0.0625 -0.0000 -0.0000 0.9681
|
||
3 N :s -0.0697 -0.2892 1.3119 -0.0000 0.0000 -4.9577
|
||
4 N :s 0.6527 0.4439 -2.2946 0.0000 0.0000 7.6314
|
||
5 N :s -0.5274 0.1639 -0.4921 0.0000 0.0000 2.9446
|
||
6 N :pz 0.0013 -0.8268 -0.4614 0.0000 -0.0000 -0.2459
|
||
7 N :pz 0.9374 -2.4302 0.4982 -0.0000 0.0000 0.4138
|
||
8 N :pz -4.0541 9.7708 -1.9120 -0.0000 -0.0000 -1.9118
|
||
9 N :pz 0.9689 -0.9171 0.1689 0.0000 0.0000 0.1679
|
||
10 N :dxx 0.0350 0.0042 -0.0141 0.0037 0.1817 -0.1723
|
||
11 N :dyy 0.0350 0.0042 -0.0141 -0.0037 -0.1817 -0.1723
|
||
12 N :dzz -0.0690 -0.0474 0.1433 -0.0000 0.0000 -0.1383
|
||
13 N :dxx -0.1456 -0.0950 0.4648 -0.0068 -1.2770 -0.2671
|
||
14 N :dyy -0.1456 -0.0950 0.4648 0.0068 1.2770 -0.2671
|
||
15 N :dzz 0.2517 0.1776 -0.6352 0.0000 0.0000 -0.5443
|
||
16 N :dxx 0.3092 -0.1111 0.1529 0.0390 0.2938 -1.4008
|
||
17 N :dyy 0.3092 -0.1111 0.1529 -0.0390 -0.2938 -1.4008
|
||
18 N :dzz -0.4490 -0.2056 0.5627 -0.0000 0.0000 -1.3148
|
||
19 N :fxxz 0.0221 -0.0616 0.0270 -0.0384 -0.0014 0.0212
|
||
20 N :fyyz 0.0221 -0.0616 0.0270 0.0384 0.0014 0.0212
|
||
21 N :fzzz 0.0257 -0.0589 0.0151 0.0000 0.0000 0.0132
|
||
22 N :fxxz 0.4421 -1.0912 0.1888 0.3505 0.0191 0.2316
|
||
23 N :fyyz 0.4421 -1.0912 0.1888 -0.3505 -0.0191 0.2316
|
||
24 N :fzzz 0.4147 -1.1262 0.4104 -0.0000 0.0000 0.3258
|
||
25 N :g500 0.0126 0.0030 -0.0106 0.0018 0.0875 -0.0569
|
||
26 N :g500 0.0252 0.0059 -0.0213 0.0000 0.0000 -0.1138
|
||
27 N :g500 -0.0139 -0.0116 0.0434 -0.0032 0.0862 -0.0961
|
||
28 N :g500 0.0126 0.0030 -0.0106 -0.0018 -0.0875 -0.0569
|
||
29 N :g500 -0.0139 -0.0116 0.0434 0.0032 -0.0862 -0.0961
|
||
30 N :g500 -0.0243 -0.0218 0.0594 -0.0000 0.0000 -0.0434
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6231 -0.3840 -0.1601 -0.7914 -0.0739 0.0000 0.3953
|
||
2 N :px 0.0068 0.8203 -0.0000 -2.3175 0.4158 -0.0000 -1.1818
|
||
3 N :px -0.0690 -3.5769 -0.0049 9.5268 -1.7625 0.0000 5.1286
|
||
4 N :px 0.0677 1.2217 0.0078 -0.8205 0.2167 -0.0000 -0.4589
|
||
5 N :dxz -0.0031 0.0152 -0.1388 0.0175 0.1852 -0.0000 0.2801
|
||
6 N :dxz -0.0012 -0.0691 0.5939 -0.0786 -1.1442 0.0000 -2.0416
|
||
7 N :dxz -0.0249 0.0519 -0.6701 0.1167 0.3023 0.0000 0.5013
|
||
8 N :fxxx 0.0007 0.0220 -0.0009 -0.0558 0.0213 0.0160 -0.0432
|
||
9 N :fxyy 0.0007 0.0220 -0.0009 -0.0558 0.0213 -0.0479 -0.0432
|
||
10 N :fxzz 0.0006 0.0216 0.0036 -0.0556 -0.0227 -0.0000 -0.0361
|
||
11 N :fxxx 0.0070 0.3841 0.0021 -1.0631 0.1301 -0.1507 -0.6939
|
||
12 N :fxyy 0.0070 0.3841 0.0021 -1.0631 0.1301 0.4520 -0.6939
|
||
13 N :fxzz 0.0107 0.3871 -0.0150 -1.0689 0.6123 -0.0000 -0.8396
|
||
14 N :g500 -0.0005 0.0063 -0.0577 0.0071 0.0873 0.0010 0.1383
|
||
15 N :g500 -0.0005 0.0063 -0.0577 0.0071 0.0873 -0.0031 0.1383
|
||
16 N :g500 -0.0008 0.0064 -0.0564 0.0077 0.0818 -0.0000 0.1324
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :px 0.6044 -0.2713 -0.0000 -4.1914
|
||
2 N :px -1.7437 0.2175 0.0000 0.6089
|
||
3 N :px 7.7339 -0.3506 0.0000 5.3722
|
||
4 N :px -0.6929 0.0943 0.0000 0.8410
|
||
5 N :dxz -0.1640 -0.3694 0.0000 0.0025
|
||
6 N :dxz 1.1623 1.4882 -0.0000 -0.0460
|
||
7 N :dxz -0.2456 -0.0943 0.0000 0.0049
|
||
8 N :fxxx -0.0646 0.0066 -0.0019 0.1287
|
||
9 N :fxyy -0.0646 0.0066 0.0057 0.1287
|
||
10 N :fxzz -0.0767 0.0100 -0.0000 0.1557
|
||
11 N :fxxx -1.1568 0.0525 -0.0016 -0.5226
|
||
12 N :fxyy -1.1568 0.0525 0.0047 -0.5226
|
||
13 N :fxzz -0.9931 0.1044 -0.0000 -0.5256
|
||
14 N :g500 -0.0818 -0.3159 -0.1440 0.0175
|
||
15 N :g500 -0.0818 -0.3159 0.4321 0.0175
|
||
16 N :g500 -0.0711 0.0490 0.0000 -0.0094
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6231 -0.3840 -0.1601 -0.7914 -0.0739 -0.0000 0.3953
|
||
2 N :py 0.0068 0.8203 -0.0000 -2.3175 0.4158 0.0000 -1.1818
|
||
3 N :py -0.0690 -3.5769 -0.0049 9.5268 -1.7625 -0.0000 5.1286
|
||
4 N :py 0.0677 1.2217 0.0078 -0.8205 0.2167 0.0000 -0.4589
|
||
5 N :dyz -0.0031 0.0152 -0.1388 0.0175 0.1852 0.0000 0.2801
|
||
6 N :dyz -0.0012 -0.0691 0.5939 -0.0786 -1.1442 0.0000 -2.0416
|
||
7 N :dyz -0.0249 0.0519 -0.6701 0.1167 0.3023 -0.0000 0.5013
|
||
8 N :fxxy 0.0007 0.0220 -0.0009 -0.0558 0.0213 -0.0479 -0.0432
|
||
9 N :fyyy 0.0007 0.0220 -0.0009 -0.0558 0.0213 0.0160 -0.0432
|
||
10 N :fyzz 0.0006 0.0216 0.0036 -0.0556 -0.0227 -0.0000 -0.0361
|
||
11 N :fxxy 0.0070 0.3841 0.0021 -1.0631 0.1301 0.4520 -0.6939
|
||
12 N :fyyy 0.0070 0.3841 0.0021 -1.0631 0.1301 -0.1507 -0.6939
|
||
13 N :fyzz 0.0107 0.3871 -0.0150 -1.0689 0.6123 0.0000 -0.8396
|
||
14 N :g500 -0.0005 0.0063 -0.0577 0.0071 0.0873 -0.0031 0.1383
|
||
15 N :g500 -0.0005 0.0063 -0.0577 0.0071 0.0873 0.0010 0.1383
|
||
16 N :g500 -0.0008 0.0064 -0.0564 0.0077 0.0818 0.0000 0.1324
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :py 0.6044 -0.2713 -0.0000 -4.1914
|
||
2 N :py -1.7437 0.2175 -0.0000 0.6089
|
||
3 N :py 7.7339 -0.3506 0.0000 5.3722
|
||
4 N :py -0.6929 0.0943 0.0000 0.8410
|
||
5 N :dyz -0.1640 -0.3694 0.0000 0.0025
|
||
6 N :dyz 1.1623 1.4882 -0.0000 -0.0460
|
||
7 N :dyz -0.2456 -0.0943 0.0000 0.0049
|
||
8 N :fxxy -0.0646 0.0066 0.0057 0.1287
|
||
9 N :fyyy -0.0646 0.0066 -0.0019 0.1287
|
||
10 N :fyzz -0.0767 0.0100 -0.0000 0.1557
|
||
11 N :fxxy -1.1568 0.0525 0.0047 -0.5226
|
||
12 N :fyyy -1.1568 0.0525 -0.0016 -0.5226
|
||
13 N :fyzz -0.9931 0.1044 -0.0000 -0.5256
|
||
14 N :g500 -0.0818 -0.3159 0.4321 0.0175
|
||
15 N :g500 -0.0818 -0.3159 -0.1440 0.0175
|
||
16 N :g500 -0.0711 0.0490 0.0000 -0.0094
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1643 0.0075 -0.3635 -0.1270 0.0000 0.0397 2.4097
|
||
2 N :dxy -0.7405 -0.0136 2.5540 0.5872 -0.0000 -0.1802 -8.7490
|
||
3 N :dxy 0.7466 0.0779 -0.5876 -0.0543 0.0000 -0.0147 0.7052
|
||
4 N :fxyz 0.0006 -0.0769 0.0027 0.0365 -0.0000 0.8210 -0.0091
|
||
5 N :fxyz -0.0117 0.7010 -0.0383 0.0300 0.0000 -0.3404 0.0153
|
||
6 N :g500 0.0695 0.0037 -0.1749 -0.1379 0.2041 0.0257 0.8729
|
||
7 N :g500 0.0695 0.0037 -0.1749 -0.1379 -0.2041 0.0257 0.8729
|
||
8 N :g500 0.0693 -0.0064 -0.1724 0.3949 0.0000 -0.0119 0.8925
|
||
|
||
Orbital 8
|
||
1 N :dxy -2.4095
|
||
2 N :dxy 14.3755
|
||
3 N :dxy -0.7850
|
||
6 N :g500 -1.5867
|
||
7 N :g500 -1.5867
|
||
8 N :g500 -1.6059
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7086 -0.0028 0.0073 0.0676 0.0708 0.0000 0.1861
|
||
2 N :s 0.0038 0.7197 -0.2521 0.1533 0.1024 0.0000 1.1020
|
||
3 N :s 0.0016 0.0165 -0.0708 -0.5799 -0.8111 -0.0000 -1.6759
|
||
4 N :s -0.0055 0.0039 0.0381 -0.1625 -1.5409 0.0000 1.3102
|
||
5 N :s -0.0028 -0.0314 -0.2670 2.1049 8.7988 -0.0000 2.9894
|
||
6 N :pz -0.0079 0.1411 0.6834 -0.4174 0.1958 -0.0000 0.5501
|
||
7 N :pz 0.0049 -0.0034 0.0931 0.3609 -0.5783 0.0000 0.6837
|
||
8 N :pz 0.0030 -0.0052 -0.4446 -1.6675 2.5798 -0.0000 -2.9790
|
||
9 N :pz 0.0019 -0.0113 0.5901 1.0988 -3.5315 0.0000 0.6293
|
||
10 N :dxx -0.0006 0.0023 -0.0029 -0.0180 -0.0327 -0.0800 -0.0447
|
||
11 N :dyy -0.0006 0.0023 -0.0029 -0.0180 -0.0327 0.0800 -0.0447
|
||
12 N :dzz -0.0008 0.0020 -0.0041 -0.0294 -0.0142 -0.0000 -0.0754
|
||
13 N :dxx 0.0020 -0.0023 -0.0128 -0.0609 -0.0139 0.3544 -0.1762
|
||
14 N :dyy 0.0020 -0.0023 -0.0128 -0.0609 -0.0139 -0.3544 -0.1762
|
||
15 N :dzz 0.0028 -0.0055 0.0125 -0.0017 -0.1426 0.0000 -0.0240
|
||
16 N :dxx 0.0005 0.0041 -0.0327 -0.3967 -0.9035 -0.4304 -0.9614
|
||
17 N :dyy 0.0005 0.0041 -0.0327 -0.3967 -0.9035 0.4304 -0.9614
|
||
18 N :dzz 0.0008 0.0012 -0.0468 -0.5749 -0.6672 0.0000 -1.5094
|
||
19 N :fxxz -0.0002 0.0000 0.0036 0.0130 -0.0165 0.0012 0.0252
|
||
20 N :fyyz -0.0002 0.0000 0.0036 0.0130 -0.0165 -0.0012 0.0252
|
||
21 N :fzzz -0.0002 0.0001 0.0022 0.0097 -0.0119 0.0000 0.0171
|
||
22 N :fxxz 0.0000 0.0000 0.0476 0.1719 -0.2556 -0.0090 0.3353
|
||
23 N :fyyz 0.0000 0.0000 0.0476 0.1719 -0.2556 0.0090 0.3353
|
||
24 N :fzzz -0.0001 0.0003 0.0500 0.1943 -0.2851 0.0000 0.3832
|
||
25 N :g500 -0.0002 0.0005 -0.0005 -0.0049 -0.0110 -0.0329 -0.0138
|
||
26 N :g500 -0.0004 0.0010 -0.0010 -0.0099 -0.0220 -0.0000 -0.0276
|
||
27 N :g500 -0.0005 0.0011 -0.0016 -0.0128 -0.0177 -0.0328 -0.0352
|
||
28 N :g500 -0.0002 0.0005 -0.0005 -0.0049 -0.0110 0.0329 -0.0138
|
||
29 N :g500 -0.0005 0.0011 -0.0016 -0.0128 -0.0177 0.0328 -0.0352
|
||
30 N :g500 -0.0003 0.0005 -0.0016 -0.0096 -0.0021 -0.0000 -0.0248
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s 0.1446 0.0467 -0.0000 0.3184 -0.0000
|
||
2 N :s 0.8653 0.2819 -0.0000 0.7024 -0.0000
|
||
3 N :s -1.5113 -1.0932 0.0000 -4.2489 -0.0000
|
||
4 N :s -0.3756 0.9785 -0.0000 6.2917 0.0000
|
||
5 N :s 9.1835 0.6329 0.0000 2.8989 -0.0000
|
||
6 N :pz -0.3782 -0.2958 -0.0000 -0.3818 0.0000
|
||
7 N :pz -0.7165 -3.9556 0.0000 0.7161 -0.0000
|
||
8 N :pz 3.1599 16.0064 -0.0000 -3.4665 0.0000
|
||
9 N :pz -3.1159 -0.0776 -0.0000 0.4440 0.0000
|
||
10 N :dxx -0.0711 0.0018 0.1085 -0.1168 0.1231
|
||
11 N :dyy -0.0711 0.0018 -0.1085 -0.1168 -0.1231
|
||
12 N :dzz -0.0013 -0.0588 0.0000 -0.1510 0.0000
|
||
13 N :dxx -0.0074 -0.1715 -0.7860 -0.4323 -0.9128
|
||
14 N :dyy -0.0074 -0.1715 0.7860 -0.4323 0.9128
|
||
15 N :dzz -0.3056 0.0581 -0.0000 -0.0948 -0.0000
|
||
16 N :dxx -1.5732 -0.3765 0.1760 -1.1771 0.3130
|
||
17 N :dyy -1.5732 -0.3765 -0.1760 -1.1771 -0.3130
|
||
18 N :dzz -0.4172 -1.9455 0.0000 -1.5067 -0.0000
|
||
19 N :fxxz -0.0238 -0.0843 -0.0261 0.0413 0.0232
|
||
20 N :fyyz -0.0238 -0.0843 0.0261 0.0413 -0.0232
|
||
21 N :fzzz -0.0135 -0.0691 0.0000 0.0342 -0.0000
|
||
22 N :fxxz -0.3316 -1.5978 0.2946 0.5410 -0.2739
|
||
23 N :fyyz -0.3316 -1.5978 -0.2946 0.5410 0.2739
|
||
24 N :fzzz -0.3885 -1.7339 0.0000 0.6016 -0.0000
|
||
25 N :g500 -0.0231 -0.0020 0.0513 -0.0365 0.0586
|
||
26 N :g500 -0.0462 -0.0040 0.0000 -0.0730 0.0000
|
||
27 N :g500 -0.0310 -0.0255 0.0571 -0.0863 0.0532
|
||
28 N :g500 -0.0231 -0.0020 -0.0513 -0.0365 -0.0586
|
||
29 N :g500 -0.0310 -0.0255 -0.0571 -0.0863 -0.0532
|
||
30 N :g500 0.0002 -0.0170 0.0000 -0.0528 0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6783 -0.3923 -0.2549 -0.7084 -0.0000 0.0482 -0.7560
|
||
2 N :px 0.0433 0.9133 -0.7439 -2.5509 0.0000 0.1843 2.4935
|
||
3 N :px -0.2208 -3.9466 3.1206 10.3773 -0.0000 -0.8310 -10.7508
|
||
4 N :px 0.1973 1.7968 -0.9393 -1.0301 0.0000 0.3570 1.1267
|
||
5 N :dxz 0.0002 -0.0036 0.1446 -0.0551 -0.0000 -0.2298 0.0026
|
||
6 N :dxz 0.0051 0.0310 -0.6241 0.2603 0.0000 1.9446 -0.0198
|
||
7 N :dxz 0.0117 -0.0162 1.1308 -0.4481 0.0000 -0.8004 0.0903
|
||
8 N :fxxx 0.0016 0.0234 -0.0182 -0.0592 0.0153 0.0035 0.0858
|
||
9 N :fxyy 0.0016 0.0234 -0.0182 -0.0592 -0.0459 0.0035 0.0858
|
||
10 N :fxzz 0.0012 0.0229 -0.0168 -0.0573 0.0000 0.0106 0.0863
|
||
11 N :fxxx 0.0241 0.4198 -0.3416 -1.1465 -0.1534 0.1190 1.5063
|
||
12 N :fxyy 0.0241 0.4198 -0.3416 -1.1465 0.4602 0.1190 1.5063
|
||
13 N :fxzz 0.0220 0.4203 -0.3318 -1.1629 0.0000 -0.0031 1.4744
|
||
14 N :g500 -0.0001 -0.0019 0.0540 -0.0219 -0.0008 -0.1014 -0.0009
|
||
15 N :g500 -0.0001 -0.0019 0.0540 -0.0219 0.0023 -0.1014 -0.0009
|
||
16 N :g500 -0.0000 -0.0019 0.0562 -0.0232 -0.0000 -0.1141 0.0040
|
||
|
||
Orbital 8 9 10
|
||
1 N :px 0.0630 -0.0000 0.6200
|
||
2 N :px 0.6931 -0.0000 -0.1257
|
||
3 N :px -2.6625 0.0000 -0.7970
|
||
4 N :px -0.1178 -0.0000 -0.2125
|
||
5 N :dxz 0.0908 0.0000 0.4527
|
||
6 N :dxz -0.6833 -0.0000 -1.9836
|
||
7 N :dxz 1.0106 0.0000 0.3483
|
||
8 N :fxxx 0.0014 0.0042 0.0291
|
||
9 N :fxyy 0.0014 -0.0126 0.0291
|
||
10 N :fxzz 0.0569 -0.0000 -0.1593
|
||
11 N :fxxx 0.4488 0.0003 0.0746
|
||
12 N :fxyy 0.4488 -0.0008 0.0746
|
||
13 N :fxzz -0.3482 -0.0000 0.0213
|
||
14 N :g500 0.0433 -0.1446 0.0482
|
||
15 N :g500 0.0433 0.4337 0.0482
|
||
16 N :g500 0.0198 0.0000 0.4098
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6783 -0.3923 -0.2549 -0.7084 0.0000 0.0482 -0.7560
|
||
2 N :py 0.0433 0.9133 -0.7439 -2.5509 -0.0000 0.1843 2.4935
|
||
3 N :py -0.2208 -3.9466 3.1206 10.3773 0.0000 -0.8310 -10.7508
|
||
4 N :py 0.1973 1.7968 -0.9393 -1.0301 -0.0000 0.3570 1.1267
|
||
5 N :dyz 0.0002 -0.0036 0.1446 -0.0551 -0.0000 -0.2298 0.0026
|
||
6 N :dyz 0.0051 0.0310 -0.6241 0.2603 0.0000 1.9446 -0.0198
|
||
7 N :dyz 0.0117 -0.0162 1.1308 -0.4481 -0.0000 -0.8004 0.0903
|
||
8 N :fxxy 0.0016 0.0234 -0.0182 -0.0592 -0.0459 0.0035 0.0858
|
||
9 N :fyyy 0.0016 0.0234 -0.0182 -0.0592 0.0153 0.0035 0.0858
|
||
10 N :fyzz 0.0012 0.0229 -0.0168 -0.0573 -0.0000 0.0106 0.0863
|
||
11 N :fxxy 0.0241 0.4198 -0.3416 -1.1465 0.4602 0.1190 1.5063
|
||
12 N :fyyy 0.0241 0.4198 -0.3416 -1.1465 -0.1534 0.1190 1.5063
|
||
13 N :fyzz 0.0220 0.4203 -0.3318 -1.1629 -0.0000 -0.0031 1.4744
|
||
14 N :g500 -0.0001 -0.0019 0.0540 -0.0219 0.0023 -0.1014 -0.0009
|
||
15 N :g500 -0.0001 -0.0019 0.0540 -0.0219 -0.0008 -0.1014 -0.0009
|
||
16 N :g500 -0.0000 -0.0019 0.0562 -0.0232 -0.0000 -0.1141 0.0040
|
||
|
||
Orbital 8 9 10
|
||
1 N :py 0.0630 -0.0000 0.6200
|
||
2 N :py 0.6931 -0.0000 -0.1257
|
||
3 N :py -2.6625 0.0000 -0.7970
|
||
4 N :py -0.1178 -0.0000 -0.2125
|
||
5 N :dyz 0.0908 0.0000 0.4527
|
||
6 N :dyz -0.6833 -0.0000 -1.9836
|
||
7 N :dyz 1.0106 0.0000 0.3483
|
||
8 N :fxxy 0.0014 -0.0126 0.0291
|
||
9 N :fyyy 0.0014 0.0042 0.0291
|
||
10 N :fyzz 0.0569 -0.0000 -0.1593
|
||
11 N :fxxy 0.4488 -0.0008 0.0746
|
||
12 N :fyyy 0.4488 0.0003 0.0746
|
||
13 N :fyzz -0.3482 -0.0000 0.0213
|
||
14 N :g500 0.0433 0.4337 0.0482
|
||
15 N :g500 0.0433 -0.1446 0.0482
|
||
16 N :g500 0.0198 0.0000 0.4098
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1600 0.2171 -0.2462 0.0000 0.0703 0.7670 1.8890
|
||
2 N :dxy -0.7089 -1.5720 1.8257 -0.0000 -0.3625 -2.6103 -6.0058
|
||
3 N :dxy 0.8607 0.3519 -0.6261 0.0000 0.0653 0.1953 0.6614
|
||
4 N :fxyz -0.0024 -0.0522 -0.0464 0.0000 -0.0975 -0.7877 0.3011
|
||
5 N :fxyz 0.0180 0.5892 0.5478 -0.0000 -0.0215 0.4168 -0.1906
|
||
6 N :g500 0.0658 0.1026 -0.1172 0.2042 -0.0405 0.2694 0.5677
|
||
7 N :g500 0.0658 0.1026 -0.1172 -0.2042 -0.0405 0.2694 0.5677
|
||
8 N :g500 0.0657 0.1142 -0.1064 0.0000 0.5008 0.1884 0.5948
|
||
|
||
Orbital 8
|
||
1 N :dxy -2.9319
|
||
2 N :dxy 16.3713
|
||
3 N :dxy -1.0681
|
||
4 N :fxyz -0.0346
|
||
5 N :fxyz 0.0434
|
||
6 N :g500 -1.7861
|
||
7 N :g500 -1.7861
|
||
8 N :g500 -1.7753
|
||
|
||
Total CPU time used in SIRIUS : 0.52 seconds
|
||
Total wall time used in SIRIUS : 0.34 seconds
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 13:56:00 2020
|
||
Host name : nazare121
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.3049276158412653
|
||
Iter. 1: Coupled cluster CC2 energy : -109.2983217860026173
|
||
Iter. 2: Coupled cluster CC2 energy : -109.3631013640640077
|
||
Iter. 3: Coupled cluster CC2 energy : -109.3897505615606320
|
||
Iter. 4: Coupled cluster CC2 energy : -109.3912054292503910
|
||
Iter. 5: Coupled cluster CC2 energy : -109.3916742973176781
|
||
Iter. 6: Coupled cluster CC2 energy : -109.3915897007498046
|
||
Iter. 7: Coupled cluster CC2 energy : -109.3916086440093522
|
||
Iter. 8: Coupled cluster CC2 energy : -109.3916219993500363
|
||
Iter. 9: Coupled cluster CC2 energy : -109.3916179576473553
|
||
Iter. 10: Coupled cluster CC2 energy : -109.3916190121840515
|
||
Iter. 11: Coupled cluster CC2 energy : -109.3916184215703282
|
||
Iter. 12: Coupled cluster CC2 energy : -109.3916184767107040
|
||
Iter. 13: Coupled cluster CC2 energy : -109.3916184704246319
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.391618470425
|
||
Final 2-norm of the CC vector function: 2.19332734D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.4858660686
|
||
|
||
Total MP2 energy: -109.3049276158
|
||
|
||
Total CC2 energy: -109.3916184704
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59609
|
||
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 0.5414751461 14.7342882397
|
||
2 0.5503877048 14.9768113005
|
||
3 0.5881435272 16.0041994897
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.850143324359067
|
||
@@ 1 2 -108.841230765595597
|
||
@@ 1 3 -108.803474943208840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.5686 %
|
||
|
||
Double Excitation Contribution : 20.4314 %
|
||
|
||
||T1||/||T2|| : 1.9734
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.620160 |
|
||
| 5 5 | 1 2 | 140 | | -0.570186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 3 | 57 57 | 30822 | -0.100366 |
|
||
| 6 5 2 1 | 1 1 1 2 | 85 29 | 32768 | -0.098984 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | -0.185060 |
|
||
| 7 5 3 1 | 1 1 1 2 | 101 29 | 34248 | -0.098984 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | -0.185060 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.143166 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.091003 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.091003 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9192
|
||
|
||
Printed all single excitations greater than 0.178402
|
||
|
||
Printed all double excitations greater than 0.090402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.4649 %
|
||
|
||
Double Excitation Contribution : 13.5351 %
|
||
|
||
||T1||/||T2|| : 2.5275
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.724137 |
|
||
| 5 5 | 1 2 | 140 | | -0.541150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 57 29 | 30794 | -0.084400 |
|
||
| 5 5 1 1 | 2 1 3 3 | 58 57 | 30879 | 0.104500 |
|
||
| 6 5 2 1 | 1 1 1 2 | 85 29 | 32768 | -0.095970 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | -0.107666 |
|
||
| 6 5 2 1 | 1 2 1 3 | 85 58 | 32797 | 0.090621 |
|
||
| 7 5 3 1 | 1 1 1 2 | 101 29 | 34248 | -0.095969 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | -0.107666 |
|
||
| 7 5 3 1 | 1 2 1 3 | 101 58 | 34277 | 0.090622 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | -0.081033 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | -0.081032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
Printed all single excitations greater than 0.185973
|
||
|
||
Printed all double excitations greater than 0.073580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 57.2586 %
|
||
|
||
Double Excitation Contribution : 42.7414 %
|
||
|
||
||T1||/||T2|| : 1.1574
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.254801 |
|
||
| 2 2 | 1 1 | 82 | | 0.438874 |
|
||
| 3 3 | 1 1 | 97 | | 0.438870 |
|
||
| 5 5 | 1 2 | 140 | | -0.246425 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.269314 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.459551 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.269312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9312
|
||
|
||
Printed all single excitations greater than 0.151339
|
||
|
||
Printed all double excitations greater than 0.130754
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
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 0.5004630971 13.6182936186
|
||
2 0.5405065569 14.7079315870
|
||
3 0.6101229511 16.6022900370
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.891155373304386
|
||
@@ 1 2 -108.851111913553197
|
||
@@ 1 3 -108.781495519349079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6183 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6849 %
|
||
|
||
Double Excitation Contribution (+/-): 2.0830 % / 4.2321 %
|
||
|
||
||T1||/||T2|| : 3.8516
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.394753 |
|
||
| 5 5 | 1 2 | 140 | | 0.860660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 85 29 | (-) 32768 | 0.072144 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.073755 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.095659 |
|
||
| 7 5 3 1 | 1 1 1 2 | 101 29 | (-) 34248 | 0.072144 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.073755 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.095659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.193582
|
||
|
||
|
||
Printed all double excitations greater than 0.050260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0069 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6213 % / 2.3718 %
|
||
|
||
||T1||/||T2|| : 4.9034
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.878010 |
|
||
| 5 5 | 1 2 | 140 | | 0.329766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.041200 |
|
||
| 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.041200 |
|
||
| 6 5 2 1 | 1 2 1 3 | 85 58 | (+) 32797 | -0.048733 |
|
||
| 6 5 2 1 | 1 2 1 3 | 85 58 | (-) 32797 | -0.048431 |
|
||
| 7 5 3 1 | 1 2 1 3 | 101 58 | (+) 34277 | -0.048733 |
|
||
| 7 5 3 1 | 1 2 1 3 | 101 58 | (-) 34277 | -0.048431 |
|
||
| 1 5 5 1 | 1 1 2 3 | 144 57 | (-) 39522 | -0.045650 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.054169 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.054169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9489
|
||
|
||
|
||
Printed all single excitations greater than 0.195966
|
||
|
||
|
||
Printed all double excitations greater than 0.039965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.0900 %
|
||
|
||
Double Excitation Contribution (+/-): 12.2162 % / 1.6939 %
|
||
|
||
||T1||/||T2|| : 2.4878
|
||
|
||
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 | 82 | | -0.617250 |
|
||
| 3 3 | 1 1 | 97 | | -0.617250 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.328776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9328
|
||
|
||
|
||
Printed all single excitations greater than 0.185569
|
||
|
||
|
||
Printed all double excitations greater than 0.074592
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
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 0.4441301998 12.0853975055
|
||
2 0.5893112173 16.0359739539
|
||
3 0.6342725519 17.2594341027
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.947488270642651
|
||
@@ 2 2 -108.802307253099826
|
||
@@ 2 3 -108.757345918556155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.1108 %
|
||
|
||
Double Excitation Contribution : 29.8892 %
|
||
|
||
||T1||/||T2|| : 1.5316
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.211913 |
|
||
| 6 5 | 1 2 | 97 | | -0.787767 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 9 21 2 2 | 25 49 | 32041 | -0.151187 |
|
||
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | -0.199134 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.300191 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.251022 |
|
||
| 2 5 5 1 | 1 25 1 1 | 85 25 | 29365 | -0.151513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
Printed all single excitations greater than 0.167464
|
||
|
||
Printed all double excitations greater than 0.109342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1750 %
|
||
|
||
Double Excitation Contribution : 6.8250 %
|
||
|
||
||T1||/||T2|| : 3.6949
|
||
|
||
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 | 46 | | 0.960548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.069603 |
|
||
| 5 5 2 1 | 17 18 1 3 | 65 74 | 34931 | -0.072709 |
|
||
| 2 5 5 1 | 9 18 1 3 | 93 74 | 34959 | -0.114007 |
|
||
| 2 5 5 1 | 10 18 2 3 | 109 74 | 34975 | -0.106987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.193054
|
||
|
||
Printed all double excitations greater than 0.052249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.8820 %
|
||
|
||
Double Excitation Contribution : 12.1180 %
|
||
|
||
||T1||/||T2|| : 2.6930
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.841730 |
|
||
| 6 5 | 1 2 | 97 | | 0.367036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.098773 |
|
||
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.102848 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.114521 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.100991 |
|
||
| 8 5 3 1 | 5 22 1 2 | 81 50 | 32211 | 0.070806 |
|
||
| 2 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.077597 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.112252 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.079392 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.075256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
Printed all single excitations greater than 0.187491
|
||
|
||
Printed all double excitations greater than 0.069622
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
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 0.4071873236 11.0801307079
|
||
2 0.5739114296 15.6169244120
|
||
3 0.6186664795 16.8347712703
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.984431146824107
|
||
@@ 2 2 -108.817707040874367
|
||
@@ 2 3 -108.772951990967599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0801 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4608 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8973 % / 5.6419 %
|
||
|
||
||T1||/||T2|| : 3.5020
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | -0.939692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 9 25 3 1 | 41 25 | (-) 29321 | 0.060011 |
|
||
| 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.073181 |
|
||
| 5 5 2 1 | 21 25 1 1 | 69 25 | (-) 29349 | 0.059203 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.099900 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.095699 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.118884 |
|
||
| 2 5 5 1 | 1 25 1 1 | 85 25 | (+) 29365 | -0.057483 |
|
||
| 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | 0.084481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.192313
|
||
|
||
|
||
Printed all double excitations greater than 0.054915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7599 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7229 % / 1.5173 %
|
||
|
||
||T1||/||T2|| : 6.6061
|
||
|
||
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 | 46 | | 0.964267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 17 18 1 3 | 65 74 | (+) 34931 | -0.033189 |
|
||
| 5 5 2 1 | 17 18 1 3 | 65 74 | (-) 34931 | 0.033972 |
|
||
| 2 5 5 1 | 9 18 1 3 | 93 74 | (-) 34959 | 0.047059 |
|
||
| 2 5 5 1 | 10 18 2 3 | 109 74 | (+) 34975 | -0.046926 |
|
||
| 2 5 5 1 | 10 18 2 3 | 109 74 | (-) 34975 | 0.050469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.197747
|
||
|
||
|
||
Printed all double excitations greater than 0.029934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8388 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6598 % / 4.5014 %
|
||
|
||
||T1||/||T2|| : 3.9026
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.882799 |
|
||
| 6 5 | 1 2 | 97 | | 0.279461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.125759 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.086766 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.086584 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | (-) 32239 | -0.055906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9441
|
||
|
||
|
||
Printed all single excitations greater than 0.193741
|
||
|
||
|
||
Printed all double excitations greater than 0.049643
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
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 0.4441302218 12.0853981033
|
||
2 0.5893112538 16.0359749475
|
||
3 0.6342723046 17.2594273741
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.947488248673480
|
||
@@ 3 2 -108.802307216583657
|
||
@@ 3 3 -108.757346165827713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.1103 %
|
||
|
||
Double Excitation Contribution : 29.8897 %
|
||
|
||
||T1||/||T2|| : 1.5315
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.211907 |
|
||
| 7 5 | 1 2 | 97 | | -0.787765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 9 21 2 2 | 25 49 | 32041 | -0.151189 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.251022 |
|
||
| 5 5 3 1 | 13 25 1 1 | 69 25 | 29349 | -0.151512 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.300199 |
|
||
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | -0.199133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
Printed all single excitations greater than 0.167464
|
||
|
||
Printed all double excitations greater than 0.109343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1751 %
|
||
|
||
Double Excitation Contribution : 6.8249 %
|
||
|
||
||T1||/||T2|| : 3.6949
|
||
|
||
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 | 54 | | 0.960548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.069604 |
|
||
| 5 6 3 2 | 1 2 1 1 | 57 86 | 36291 | -0.072710 |
|
||
| 3 6 5 2 | 1 2 1 1 | 85 86 | 36319 | -0.106986 |
|
||
| 3 6 5 2 | 2 2 2 1 | 101 86 | 36335 | -0.114006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.193054
|
||
|
||
Printed all double excitations greater than 0.052249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.8814 %
|
||
|
||
Double Excitation Contribution : 12.1186 %
|
||
|
||
||T1||/||T2|| : 2.6929
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.841730 |
|
||
| 7 5 | 1 2 | 97 | | -0.367028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.112251 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.100994 |
|
||
| 5 5 3 1 | 13 25 1 1 | 69 25 | 29349 | -0.077599 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.114530 |
|
||
| 5 5 3 1 | 25 22 1 2 | 81 50 | 32211 | -0.070807 |
|
||
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | -0.102850 |
|
||
| 3 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.098775 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.075258 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.079393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
Printed all single excitations greater than 0.187490
|
||
|
||
Printed all double excitations greater than 0.069624
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
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 0.4071855519 11.0800824965
|
||
2 0.5739113637 15.6169226203
|
||
3 0.6186668804 16.8347821807
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.984432918559747
|
||
@@ 3 2 -108.817707106716682
|
||
@@ 3 3 -108.772951590019190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0801 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4608 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8973 % / 5.6418 %
|
||
|
||
||T1||/||T2|| : 3.5020
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.939693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 9 25 3 1 | 41 25 | (-) 29321 | -0.060014 |
|
||
| 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | -0.073176 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.118885 |
|
||
| 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.084483 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.099891 |
|
||
| 3 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.059207 |
|
||
| 8 6 1 1 | 1 7 3 3 | 17 39 | (+) 48677 | -0.057485 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.095698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.192313
|
||
|
||
|
||
Printed all double excitations greater than 0.054915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7599 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7228 % / 1.5173 %
|
||
|
||
||T1||/||T2|| : 6.6061
|
||
|
||
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 | 54 | | 0.964266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 3 2 | 1 2 1 1 | 57 86 | (+) 36291 | -0.033189 |
|
||
| 5 6 3 2 | 1 2 1 1 | 57 86 | (-) 36291 | 0.033972 |
|
||
| 3 6 5 2 | 1 2 1 1 | 85 86 | (-) 36319 | 0.050469 |
|
||
| 3 6 5 2 | 2 2 2 1 | 101 86 | (-) 36335 | 0.047059 |
|
||
| 8 5 1 2 | 2 17 1 1 | 2 65 | (+) 50534 | 0.046925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.197747
|
||
|
||
|
||
Printed all double excitations greater than 0.029934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8391 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6598 % / 4.5011 %
|
||
|
||
||T1||/||T2|| : 3.9027
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.882805 |
|
||
| 7 5 | 1 2 | 97 | | 0.279465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | (-) 32255 | -0.055906 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.086586 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.125739 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.086764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9441
|
||
|
||
|
||
Printed all single excitations greater than 0.193741
|
||
|
||
|
||
Printed all double excitations greater than 0.049642
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
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 0.6073634244 16.5271994958
|
||
2 0.6160612932 16.7638805451
|
||
3 0.7419813634 20.1903399559
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.784255046045942
|
||
@@ 4 2 -108.775557177264787
|
||
@@ 4 3 -108.649637107033143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 50.5773 %
|
||
|
||
Double Excitation Contribution : 49.4227 %
|
||
|
||
||T1||/||T2|| : 1.0116
|
||
|
||
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 | 40 | | -0.486878 |
|
||
| 3 2 | 1 1 | 25 | | -0.486878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.352857 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.304990 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.352857 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.304989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
Printed all single excitations greater than 0.142236
|
||
|
||
Printed all double excitations greater than 0.140602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 51.3234 %
|
||
|
||
Double Excitation Contribution : 48.6766 %
|
||
|
||
||T1||/||T2|| : 1.0268
|
||
|
||
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 | 40 | | -0.490678 |
|
||
| 3 2 | 1 1 | 25 | | 0.490664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.327582 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.327582 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.327594 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.327593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9543
|
||
|
||
Printed all single excitations greater than 0.143281
|
||
|
||
Printed all double excitations greater than 0.139537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1903 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 | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 44 | | 0.011284 |
|
||
| 3 2 | 5 1 | 29 | | -0.011282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.499920 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.499939 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.499926 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.499937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.003302
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
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 0.6147285882 16.7276157988
|
||
2 0.6150870405 16.7373697808
|
||
3 0.7425115136 20.2047660781
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.776889882207158
|
||
@@ 4 2 -108.776531429955185
|
||
@@ 4 3 -108.649106956780216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.5496 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0025 % / 16.4479 %
|
||
|
||
||T1||/||T2|| : 2.1750
|
||
|
||
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 | 40 | | 0.623037 |
|
||
| 3 2 | 1 1 | 25 | | 0.622875 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.204813 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.172012 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.204875 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.172057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
|
||
Printed all single excitations greater than 0.181714
|
||
|
||
|
||
Printed all double excitations greater than 0.083547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.8906 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9933 % / 19.1161 %
|
||
|
||
||T1||/||T2|| : 1.9932
|
||
|
||
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 | 40 | | -0.612460 |
|
||
| 3 2 | 1 1 | 25 | | 0.612020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.234864 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.170502 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.235008 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.170623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
|
||
Printed all single excitations greater than 0.178763
|
||
|
||
|
||
Printed all double excitations greater than 0.089687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0369 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0001 % / 99.9629 %
|
||
|
||
||T1||/||T2|| : 0.0192
|
||
|
||
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 | 40 | | 0.004539 |
|
||
| 2 3 | 2 1 | 41 | | -0.005711 |
|
||
| 2 3 | 5 1 | 44 | | 0.010345 |
|
||
| 3 2 | 1 1 | 25 | | 0.004541 |
|
||
| 3 2 | 2 1 | 26 | | -0.005720 |
|
||
| 3 2 | 5 1 | 29 | | 0.010345 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.456102 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.540457 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.455852 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.540095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.003844
|
||
|
||
|
||
Printed all double excitations greater than 0.199963
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.101
|
||
Start vector guessed from diagonal
|
||
... selected element no. 85
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3172913099 8.6339357399
|
||
2 0.3490477572 9.4980726286
|
||
3 0.4088467536 11.1252860959
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.074327160533656
|
||
@@ 5 2 -109.042570713232180
|
||
@@ 5 3 -108.982771716798467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1871 %
|
||
|
||
Double Excitation Contribution : 3.8129 %
|
||
|
||
||T1||/||T2|| : 5.0227
|
||
|
||
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 | 85 | | 0.689583 |
|
||
| 7 3 | 1 1 | 101 | | -0.689583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | 0.046048 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | -0.046048 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.052377 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.052377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.196150
|
||
|
||
Printed all double excitations greater than 0.039053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6216 %
|
||
|
||
Double Excitation Contribution : 5.3784 %
|
||
|
||
||T1||/||T2|| : 4.1944
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.715522 |
|
||
| 6 2 | 1 1 | 85 | | -0.450069 |
|
||
| 7 3 | 1 1 | 101 | | -0.450069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.078283 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.080080 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.080080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.194547
|
||
|
||
Printed all double excitations greater than 0.046383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5506 %
|
||
|
||
Double Excitation Contribution : 7.4494 %
|
||
|
||
||T1||/||T2|| : 3.5248
|
||
|
||
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 | 29 | | 0.198568 |
|
||
| 5 1 | 1 3 | 57 | | 0.931231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.116211 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.114512 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.114512 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.192406
|
||
|
||
Printed all double excitations greater than 0.054587
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.101
|
||
Start vector guessed from diagonal
|
||
... selected element no. 85
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1862648107 5.0685233294
|
||
2 0.2388868695 6.5004423884
|
||
3 0.3168167743 8.6210229693
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.205353659699981
|
||
@@ 5 2 -109.152731600935113
|
||
@@ 5 3 -109.074801696138024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1329 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3064 % / 0.5606 %
|
||
|
||
||T1||/||T2|| : 10.6926
|
||
|
||
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 | 85 | | 0.682891 |
|
||
| 7 3 | 1 1 | 101 | | 0.682891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.018910 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.018910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
|
||
Printed all single excitations greater than 0.199131
|
||
|
||
|
||
Printed all double excitations greater than 0.018623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0885 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2345 % / 0.6770 %
|
||
|
||
||T1||/||T2|| : 10.4262
|
||
|
||
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 | 85 | | 0.696404 |
|
||
| 7 3 | 1 1 | 101 | | -0.696404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.020079 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.020079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.199086
|
||
|
||
|
||
Printed all double excitations greater than 0.019095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4081 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5177 % / 1.0742 %
|
||
|
||
||T1||/||T2|| : 7.8625
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.948958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.043165 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.043165 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.035683 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.035683 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9523
|
||
|
||
|
||
Printed all single excitations greater than 0.198402
|
||
|
||
|
||
Printed all double excitations greater than 0.025234
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
Start vector guessed from diagonal
|
||
... selected element no. 50
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2697303540 7.3397362969
|
||
2 0.4026606289 10.9569530797
|
||
3 0.6073177660 16.5259570691
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.121888116383346
|
||
@@ 6 2 -108.988957841508338
|
||
@@ 6 3 -108.784300704389537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8972 %
|
||
|
||
Double Excitation Contribution : 7.1028 %
|
||
|
||
||T1||/||T2|| : 3.6165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.946171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.092618 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.109557 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.131562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.192766
|
||
|
||
Printed all double excitations greater than 0.053302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5265 %
|
||
|
||
Double Excitation Contribution : 3.4735 %
|
||
|
||
||T1||/||T2|| : 5.2716
|
||
|
||
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 | 49 | | 0.965053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.037929 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.042790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.196496
|
||
|
||
Printed all double excitations greater than 0.037275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.0106 %
|
||
|
||
Double Excitation Contribution : 21.9894 %
|
||
|
||
||T1||/||T2|| : 1.8835
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | -0.204160 |
|
||
| 6 1 | 1 2 | 17 | | -0.779476 |
|
||
| 6 1 | 1 3 | 33 | | 0.292790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | -0.128732 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.216713 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.300688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9428
|
||
|
||
Printed all single excitations greater than 0.176647
|
||
|
||
Printed all double excitations greater than 0.093786
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
Start vector guessed from diagonal
|
||
... selected element no. 50
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2359407991 6.4202757355
|
||
2 0.3615072501 9.8371126775
|
||
3 0.6022469176 16.3879722635
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.155677671312304
|
||
@@ 6 2 -109.030111220311383
|
||
@@ 6 3 -108.789371552844429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0380 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6042 % / 1.3578 %
|
||
|
||
||T1||/||T2|| : 7.0688
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.967587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.035434 |
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | 0.034771 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.052681 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.029942 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.041019 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.041260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.198028
|
||
|
||
|
||
Printed all double excitations greater than 0.028014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9836 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2491 % / 0.7673 %
|
||
|
||
||T1||/||T2|| : 9.8684
|
||
|
||
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 | 49 | | 0.967999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004603 |
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.017892 |
|
||
| 5 2 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.004487 |
|
||
| 5 2 1 1 | 1 8 2 3 | 29 38 | (-) 6319 | 0.009496 |
|
||
| 5 2 1 1 | 4 8 2 3 | 32 38 | (-) 6322 | 0.011278 |
|
||
| 5 2 1 1 | 5 8 2 3 | 33 38 | (-) 6323 | 0.015974 |
|
||
| 5 2 1 1 | 6 8 2 3 | 34 38 | (-) 6324 | 0.008533 |
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | -0.009276 |
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.013749 |
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.004914 |
|
||
| 7 2 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | 0.008043 |
|
||
| 1 2 5 1 | 6 4 1 2 | 122 19 | (-) 3182 | 0.004474 |
|
||
| 1 2 5 1 | 7 4 1 2 | 123 19 | (-) 3183 | -0.004039 |
|
||
| 1 2 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.007967 |
|
||
| 1 2 5 1 | 11 4 1 2 | 127 19 | (-) 3187 | -0.005467 |
|
||
| 1 2 5 1 | 12 4 1 2 | 128 19 | (-) 3188 | -0.004403 |
|
||
| 1 2 5 1 | 14 4 1 2 | 130 19 | (-) 3190 | 0.004565 |
|
||
| 1 2 5 1 | 6 4 2 2 | 149 19 | (-) 3209 | -0.007967 |
|
||
| 1 2 5 1 | 8 4 2 2 | 151 19 | (-) 3211 | -0.004565 |
|
||
| 1 2 5 1 | 25 8 1 3 | 141 38 | (-) 6431 | -0.006383 |
|
||
| 1 2 5 1 | 1 8 2 3 | 144 38 | (-) 6434 | -0.004701 |
|
||
| 1 2 5 1 | 2 8 2 3 | 145 38 | (-) 6435 | -0.008788 |
|
||
| 1 2 5 1 | 3 8 2 3 | 146 38 | (-) 6436 | -0.004794 |
|
||
| 1 2 5 1 | 25 10 1 3 | 141 40 | (-) 6771 | 0.004541 |
|
||
| 5 1 1 2 | 19 11 3 1 | 75 56 | (-) 9425 | -0.005126 |
|
||
| 5 1 1 2 | 19 12 2 1 | 47 57 | (-) 9567 | -0.004784 |
|
||
| 5 1 1 2 | 23 12 2 1 | 51 57 | (-) 9571 | -0.005831 |
|
||
| 5 1 1 2 | 11 13 2 1 | 39 58 | (-) 9729 | 0.007354 |
|
||
| 5 1 1 2 | 7 15 2 1 | 35 60 | (-) 10065 | 0.004439 |
|
||
| 5 1 1 2 | 27 22 1 1 | 27 67 | (+) 11247 | 0.010297 |
|
||
| 5 1 1 2 | 27 22 1 1 | 27 67 | (-) 11247 | 0.010469 |
|
||
| 5 1 1 2 | 1 22 2 1 | 29 67 | (+) 11249 | -0.004533 |
|
||
| 5 1 1 2 | 1 22 2 1 | 29 67 | (-) 11249 | -0.005065 |
|
||
| 5 1 1 2 | 2 22 2 1 | 30 67 | (+) 11250 | 0.011766 |
|
||
| 5 1 1 2 | 2 22 2 1 | 30 67 | (-) 11250 | 0.013479 |
|
||
| 5 1 1 2 | 3 22 2 1 | 31 67 | (+) 11251 | 0.017011 |
|
||
| 5 1 1 2 | 3 22 2 1 | 31 67 | (-) 11251 | 0.017615 |
|
||
| 5 1 1 2 | 4 22 2 1 | 32 67 | (+) 11252 | 0.009240 |
|
||
| 5 1 1 2 | 4 22 2 1 | 32 67 | (-) 11252 | 0.011352 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.013822 |
|
||
| 5 1 1 2 | 27 24 1 1 | 27 69 | (-) 11587 | -0.004463 |
|
||
| 6 1 2 2 | 6 11 1 1 | 90 56 | (+) 9440 | -0.006448 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.007805 |
|
||
| 7 1 3 2 | 5 11 1 1 | 105 56 | (-) 9455 | 0.009814 |
|
||
| 7 1 3 2 | 7 11 1 1 | 107 56 | (-) 9457 | -0.004695 |
|
||
| 7 1 3 2 | 8 11 1 1 | 108 56 | (-) 9458 | 0.012457 |
|
||
| 7 1 3 2 | 9 11 1 1 | 109 56 | (-) 9459 | 0.017076 |
|
||
| 7 1 3 2 | 10 11 1 1 | 110 56 | (-) 9460 | 0.009510 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.018268 |
|
||
| 1 1 5 2 | 14 11 2 1 | 157 56 | (+) 9507 | 0.004522 |
|
||
| 1 1 5 2 | 1 12 2 1 | 144 57 | (-) 9664 | -0.004638 |
|
||
| 1 1 5 2 | 23 22 1 1 | 139 67 | (+) 11359 | -0.004856 |
|
||
| 1 1 5 2 | 23 22 1 1 | 139 67 | (-) 11359 | -0.004892 |
|
||
| 1 1 5 2 | 27 22 1 1 | 143 67 | (+) 11363 | -0.005825 |
|
||
| 1 1 5 2 | 27 22 1 1 | 143 67 | (-) 11363 | -0.006419 |
|
||
| 5 6 1 5 | 27 1 3 2 | 83 97 | (-) 16403 | -0.004057 |
|
||
| 6 6 2 5 | 3 15 1 1 | 87 95 | (-) 16067 | -0.004219 |
|
||
| 6 1 1 1 | 3 25 2 1 | 19 25 | (-) 21795 | 0.004597 |
|
||
| 6 1 1 1 | 15 27 1 1 | 15 27 | (-) 22019 | -0.004500 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.010209 |
|
||
| 6 1 1 1 | 3 19 1 3 | 3 73 | (-) 27251 | 0.004367 |
|
||
| 6 1 1 1 | 14 19 2 3 | 30 73 | (-) 27278 | 0.004874 |
|
||
| 6 1 1 1 | 15 19 2 3 | 31 73 | (-) 27279 | 0.007479 |
|
||
| 6 1 1 1 | 2 19 3 3 | 34 73 | (+) 27282 | 0.006127 |
|
||
| 6 1 1 1 | 3 19 3 3 | 35 73 | (-) 27283 | 0.005193 |
|
||
| 6 1 1 1 | 4 19 3 3 | 36 73 | (+) 27284 | 0.004284 |
|
||
| 6 1 1 1 | 11 21 1 3 | 11 75 | (-) 27487 | -0.004303 |
|
||
| 6 1 1 1 | 15 25 1 3 | 15 79 | (-) 27947 | 0.004312 |
|
||
| 6 1 1 1 | 2 25 2 3 | 18 79 | (-) 27950 | -0.004190 |
|
||
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.015680 |
|
||
| 5 1 2 1 | 17 17 1 3 | 65 71 | (+) 27085 | 0.004450 |
|
||
| 5 1 2 1 | 17 17 1 3 | 65 71 | (-) 27085 | 0.004077 |
|
||
| 5 1 2 1 | 18 17 1 3 | 66 71 | (+) 27086 | -0.004877 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.006393 |
|
||
| 5 1 2 1 | 15 18 1 3 | 63 72 | (+) 27197 | 0.004530 |
|
||
| 5 1 2 1 | 16 18 1 3 | 64 72 | (+) 27198 | -0.004218 |
|
||
| 5 1 2 1 | 19 18 1 3 | 67 72 | (+) 27201 | 0.005003 |
|
||
| 5 1 2 1 | 19 18 1 3 | 67 72 | (-) 27201 | 0.004516 |
|
||
| 5 1 2 1 | 9 19 1 3 | 57 73 | (-) 27305 | 0.006032 |
|
||
| 5 1 2 1 | 24 19 1 3 | 72 73 | (-) 27320 | 0.007606 |
|
||
| 5 1 2 1 | 26 19 1 3 | 74 73 | (-) 27322 | 0.004447 |
|
||
| 5 1 2 1 | 6 21 1 3 | 54 75 | (-) 27530 | -0.007631 |
|
||
| 8 1 3 1 | 8 20 1 3 | 84 74 | (-) 27446 | -0.005196 |
|
||
| 2 1 5 1 | 11 17 1 3 | 95 71 | (+) 27115 | -0.011498 |
|
||
| 2 1 5 1 | 12 17 1 3 | 96 71 | (+) 27116 | -0.012348 |
|
||
| 2 1 5 1 | 12 17 1 3 | 96 71 | (-) 27116 | -0.004567 |
|
||
| 2 1 5 1 | 13 17 1 3 | 97 71 | (+) 27117 | -0.008968 |
|
||
| 2 1 5 1 | 8 22 2 3 | 107 76 | (-) 27697 | -0.005888 |
|
||
| 2 1 5 1 | 15 25 1 3 | 99 79 | (-) 28031 | 0.006578 |
|
||
| 5 5 2 5 | 16 2 1 1 | 64 113 | (-) 31872 | 0.005888 |
|
||
| 7 4 1 1 | 6 3 1 2 | 6 11 | (-) 39224 | 0.005134 |
|
||
| 7 3 1 2 | 9 12 2 1 | 25 36 | (+) 42093 | 0.006714 |
|
||
| 8 3 2 2 | 5 11 1 1 | 53 35 | (+) 42007 | -0.004877 |
|
||
| 5 3 3 2 | 13 11 1 1 | 69 35 | (-) 42023 | 0.004925 |
|
||
| 8 3 1 1 | 1 11 3 3 | 17 41 | (-) 48955 | 0.005455 |
|
||
| 6 3 3 1 | 16 8 1 3 | 56 38 | (+) 48778 | -0.004687 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.008622 |
|
||
| 6 3 3 1 | 11 9 1 3 | 51 39 | (+) 48845 | 0.004542 |
|
||
| 4 3 5 1 | 8 11 1 3 | 64 41 | (-) 49002 | -0.004567 |
|
||
| 4 3 5 1 | 1 12 1 3 | 57 42 | (-) 49067 | 0.007645 |
|
||
| 7 4 2 2 | 9 2 1 1 | 33 47 | (-) 49403 | 0.004969 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.009102 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.004176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
|
||
Printed all single excitations greater than 0.198981
|
||
|
||
|
||
Printed all double excitations greater than 0.004033
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6405 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0856 % / 4.2739 %
|
||
|
||
||T1||/||T2|| : 4.2022
|
||
|
||
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 | 17 | | -0.911518 |
|
||
| 6 1 | 1 3 | 33 | | 0.242033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.078852 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.122563 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.074622 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.072033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
|
||
Printed all single excitations greater than 0.194567
|
||
|
||
|
||
Printed all double excitations greater than 0.046301
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 58
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2697303540 7.3397362969
|
||
2 0.4026606289 10.9569530797
|
||
3 0.6073177660 16.5259570691
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.121888116383346
|
||
@@ 7 2 -108.988957841508338
|
||
@@ 7 3 -108.784300704389523
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8972 %
|
||
|
||
Double Excitation Contribution : 7.1028 %
|
||
|
||
||T1||/||T2|| : 3.6165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.946171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.092618 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.131562 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.109557 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.192766
|
||
|
||
Printed all double excitations greater than 0.053302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5265 %
|
||
|
||
Double Excitation Contribution : 3.4735 %
|
||
|
||
||T1||/||T2|| : 5.2716
|
||
|
||
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 | 57 | | 0.965053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.037929 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.042790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.196496
|
||
|
||
Printed all double excitations greater than 0.037275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.0106 %
|
||
|
||
Double Excitation Contribution : 21.9894 %
|
||
|
||
||T1||/||T2|| : 1.8835
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | -0.204160 |
|
||
| 7 1 | 1 2 | 17 | | -0.779476 |
|
||
| 7 1 | 1 3 | 33 | | 0.292790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | -0.128732 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.300688 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.216713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9428
|
||
|
||
Printed all single excitations greater than 0.176647
|
||
|
||
Printed all double excitations greater than 0.093786
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 58
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2359407991 6.4202757355
|
||
2 0.3615072501 9.8371126775
|
||
3 0.6022469176 16.3879722635
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.155677671312304
|
||
@@ 7 2 -109.030111220311369
|
||
@@ 7 3 -108.789371552844429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0380 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6042 % / 1.3578 %
|
||
|
||
||T1||/||T2|| : 7.0688
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.967587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.035434 |
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | 0.034771 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.029942 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.041019 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.041260 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.052681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.198028
|
||
|
||
|
||
Printed all double excitations greater than 0.028014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9836 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2491 % / 0.7673 %
|
||
|
||
||T1||/||T2|| : 9.8684
|
||
|
||
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 | 57 | | 0.967999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004603 |
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.017892 |
|
||
| 5 3 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.004487 |
|
||
| 5 3 1 1 | 9 8 2 3 | 37 38 | (-) 6327 | 0.009496 |
|
||
| 5 3 1 1 | 12 8 2 3 | 40 38 | (-) 6330 | 0.011278 |
|
||
| 5 3 1 1 | 13 8 2 3 | 41 38 | (-) 6331 | 0.015974 |
|
||
| 5 3 1 1 | 14 8 2 3 | 42 38 | (-) 6332 | 0.008533 |
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | -0.009276 |
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.013749 |
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.004914 |
|
||
| 7 3 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | 0.008043 |
|
||
| 1 3 5 1 | 6 4 1 2 | 122 19 | (-) 3182 | -0.007967 |
|
||
| 1 3 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.004565 |
|
||
| 1 3 5 1 | 14 4 1 2 | 130 19 | (-) 3190 | 0.004474 |
|
||
| 1 3 5 1 | 15 4 1 2 | 131 19 | (-) 3191 | -0.004039 |
|
||
| 1 3 5 1 | 16 4 1 2 | 132 19 | (-) 3192 | 0.007967 |
|
||
| 1 3 5 1 | 19 4 1 2 | 135 19 | (-) 3195 | -0.005467 |
|
||
| 1 3 5 1 | 20 4 1 2 | 136 19 | (-) 3196 | -0.004403 |
|
||
| 1 3 5 1 | 22 4 1 2 | 138 19 | (-) 3198 | -0.004565 |
|
||
| 1 3 5 1 | 6 8 2 3 | 149 38 | (-) 6439 | -0.006383 |
|
||
| 1 3 5 1 | 9 8 2 3 | 152 38 | (-) 6442 | -0.004701 |
|
||
| 1 3 5 1 | 10 8 2 3 | 153 38 | (-) 6443 | -0.008788 |
|
||
| 1 3 5 1 | 11 8 2 3 | 154 38 | (-) 6444 | -0.004794 |
|
||
| 1 3 5 1 | 6 10 2 3 | 149 40 | (-) 6779 | 0.004541 |
|
||
| 5 1 1 3 | 27 4 2 1 | 55 57 | (-) 9575 | -0.004892 |
|
||
| 5 1 1 3 | 3 4 3 1 | 59 57 | (-) 9579 | -0.006419 |
|
||
| 5 1 1 3 | 12 14 1 1 | 12 67 | (+) 11232 | -0.006448 |
|
||
| 5 1 1 3 | 7 14 2 1 | 35 67 | (-) 11255 | 0.009814 |
|
||
| 5 1 1 3 | 9 14 2 1 | 37 67 | (-) 11257 | -0.004695 |
|
||
| 5 1 1 3 | 10 14 2 1 | 38 67 | (-) 11258 | 0.012457 |
|
||
| 5 1 1 3 | 11 14 2 1 | 39 67 | (-) 11259 | 0.017076 |
|
||
| 5 1 1 3 | 12 14 2 1 | 40 67 | (-) 11260 | 0.009510 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.018268 |
|
||
| 5 1 1 3 | 23 14 3 1 | 79 67 | (+) 11299 | 0.004522 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.007805 |
|
||
| 5 1 1 3 | 10 15 3 1 | 66 68 | (-) 11456 | -0.004638 |
|
||
| 7 1 3 3 | 13 3 1 1 | 113 56 | (-) 9463 | 0.010469 |
|
||
| 7 1 3 3 | 15 3 1 1 | 115 56 | (-) 9465 | -0.005065 |
|
||
| 7 1 3 3 | 16 3 1 1 | 116 56 | (-) 9466 | 0.013479 |
|
||
| 7 1 3 3 | 13 5 1 1 | 113 58 | (-) 9803 | -0.004463 |
|
||
| 1 1 5 3 | 1 3 1 1 | 117 56 | (-) 9467 | 0.017615 |
|
||
| 1 1 5 3 | 2 3 1 1 | 118 56 | (-) 9468 | 0.011352 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.009102 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.013822 |
|
||
| 1 1 5 3 | 24 13 2 1 | 167 66 | (-) 11217 | -0.005126 |
|
||
| 1 1 5 3 | 4 14 2 1 | 147 67 | (-) 11367 | -0.004784 |
|
||
| 1 1 5 3 | 8 14 2 1 | 151 67 | (-) 11371 | -0.005831 |
|
||
| 1 1 5 3 | 15 15 1 1 | 131 68 | (-) 11521 | 0.007354 |
|
||
| 1 1 5 3 | 11 17 1 1 | 127 70 | (-) 11857 | 0.004439 |
|
||
| 6 7 2 5 | 11 15 1 1 | 95 95 | (-) 16075 | -0.004219 |
|
||
| 6 7 2 5 | 7 1 1 2 | 91 97 | (-) 16411 | -0.004057 |
|
||
| 6 4 1 1 | 5 3 2 2 | 21 11 | (-) 20201 | 0.005134 |
|
||
| 5 3 2 2 | 15 6 1 1 | 63 30 | (+) 22409 | -0.004877 |
|
||
| 2 3 5 2 | 10 6 1 1 | 94 30 | (-) 22440 | 0.004925 |
|
||
| 7 1 1 1 | 2 25 3 1 | 34 25 | (-) 29790 | 0.004597 |
|
||
| 7 1 1 1 | 15 27 1 1 | 15 27 | (-) 29999 | -0.004500 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.010209 |
|
||
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.015680 |
|
||
| 5 1 3 1 | 6 18 1 3 | 62 72 | (-) 35176 | 0.005888 |
|
||
| 7 2 1 2 | 1 2 3 1 | 33 83 | (+) 36401 | 0.004450 |
|
||
| 7 2 1 2 | 1 2 3 1 | 33 83 | (-) 36401 | 0.004077 |
|
||
| 7 2 1 2 | 2 2 3 1 | 34 83 | (+) 36402 | 0.004877 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.006393 |
|
||
| 7 2 1 2 | 15 3 2 1 | 31 84 | (+) 36513 | 0.004530 |
|
||
| 7 2 1 2 | 16 3 2 1 | 32 84 | (+) 36514 | -0.004218 |
|
||
| 7 2 1 2 | 3 3 3 1 | 35 84 | (+) 36517 | 0.005003 |
|
||
| 7 2 1 2 | 3 3 3 1 | 35 84 | (-) 36517 | 0.004516 |
|
||
| 7 2 1 2 | 2 4 1 1 | 2 85 | (+) 36598 | 0.006127 |
|
||
| 7 2 1 2 | 3 4 1 1 | 3 85 | (-) 36599 | 0.005193 |
|
||
| 7 2 1 2 | 4 4 1 1 | 4 85 | (+) 36600 | 0.004284 |
|
||
| 7 2 1 2 | 9 4 2 1 | 25 85 | (+) 36621 | -0.006714 |
|
||
| 7 2 1 2 | 9 4 2 1 | 25 85 | (-) 36621 | 0.007606 |
|
||
| 7 2 1 2 | 11 4 2 1 | 27 85 | (-) 36623 | 0.004447 |
|
||
| 7 2 1 2 | 8 4 3 1 | 40 85 | (-) 36636 | 0.006032 |
|
||
| 7 2 1 2 | 6 6 2 1 | 22 87 | (-) 36846 | -0.007631 |
|
||
| 8 2 2 2 | 4 5 1 1 | 52 86 | (-) 36762 | -0.005196 |
|
||
| 5 2 3 2 | 7 2 1 1 | 63 83 | (+) 36431 | -0.011498 |
|
||
| 5 2 3 2 | 8 2 1 1 | 64 83 | (+) 36432 | -0.012348 |
|
||
| 5 2 3 2 | 8 2 1 1 | 64 83 | (-) 36432 | -0.004567 |
|
||
| 5 2 3 2 | 9 2 1 1 | 65 83 | (+) 36433 | -0.008968 |
|
||
| 5 2 3 2 | 22 5 1 1 | 78 86 | (-) 36788 | -0.004303 |
|
||
| 5 2 3 2 | 19 7 1 1 | 75 88 | (-) 37013 | 0.005888 |
|
||
| 5 2 3 2 | 11 10 1 1 | 67 91 | (-) 37347 | 0.006578 |
|
||
| 3 2 5 2 | 1 3 1 1 | 85 84 | (-) 36567 | 0.004367 |
|
||
| 3 2 5 2 | 13 3 2 1 | 112 84 | (-) 36594 | 0.004874 |
|
||
| 3 2 5 2 | 14 3 2 1 | 113 84 | (-) 36595 | 0.007479 |
|
||
| 3 2 5 2 | 13 9 1 1 | 97 90 | (-) 37263 | 0.004312 |
|
||
| 3 2 5 2 | 1 9 2 1 | 100 90 | (-) 37266 | -0.004190 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.004176 |
|
||
| 8 1 1 2 | 1 21 2 1 | 9 66 | (-) 50747 | 0.005455 |
|
||
| 7 1 2 2 | 7 20 1 1 | 31 65 | (+) 50697 | 0.004856 |
|
||
| 7 1 2 2 | 11 20 1 1 | 35 65 | (+) 50701 | 0.005825 |
|
||
| 7 1 2 2 | 1 27 1 1 | 25 72 | (-) 51195 | 0.004969 |
|
||
| 6 1 3 2 | 8 18 1 1 | 48 63 | (+) 50570 | -0.004687 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.008622 |
|
||
| 6 1 3 2 | 3 19 1 1 | 43 64 | (+) 50637 | 0.004542 |
|
||
| 6 1 3 2 | 16 21 1 1 | 56 66 | (-) 50794 | -0.004567 |
|
||
| 6 1 3 2 | 9 22 1 1 | 49 67 | (-) 50859 | 0.007645 |
|
||
| 4 1 5 2 | 7 18 1 1 | 63 63 | (+) 50585 | -0.010297 |
|
||
| 4 1 5 2 | 1 18 2 1 | 65 63 | (+) 50587 | 0.004533 |
|
||
| 4 1 5 2 | 2 18 2 1 | 66 63 | (+) 50588 | -0.011766 |
|
||
| 4 1 5 2 | 3 18 2 1 | 67 63 | (+) 50589 | -0.017011 |
|
||
| 4 1 5 2 | 4 18 2 1 | 68 63 | (+) 50590 | -0.009240 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
|
||
Printed all single excitations greater than 0.198981
|
||
|
||
|
||
Printed all double excitations greater than 0.004033
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6405 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0856 % / 4.2739 %
|
||
|
||
||T1||/||T2|| : 4.2022
|
||
|
||
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 | 17 | | -0.911518 |
|
||
| 7 1 | 1 3 | 33 | | 0.242033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.078852 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.074622 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.072033 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.122563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
|
||
Printed all single excitations greater than 0.194567
|
||
|
||
|
||
Printed all double excitations greater than 0.046301
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2839576271 7.7268800911
|
||
2 0.3172915435 8.6339420958
|
||
3 0.7554787079 20.5576213838
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.107660843297737
|
||
@@ 8 2 -109.074326926958378
|
||
@@ 8 3 -108.636139762499582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8375 %
|
||
|
||
Double Excitation Contribution : 3.1625 %
|
||
|
||
||T1||/||T2|| : 5.5336
|
||
|
||
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 | 41 | | -0.690678 |
|
||
| 7 2 | 1 1 | 25 | | 0.690679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.042550 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.038142 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.038142 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.042550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.196812
|
||
|
||
Printed all double excitations greater than 0.035567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1872 %
|
||
|
||
Double Excitation Contribution : 3.8128 %
|
||
|
||
||T1||/||T2|| : 5.0227
|
||
|
||
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 | 41 | | 0.689584 |
|
||
| 7 2 | 1 1 | 25 | | 0.689584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.044544 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.044543 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.052376 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.052376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.196150
|
||
|
||
Printed all double excitations greater than 0.039053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9369 %
|
||
|
||
Double Excitation Contribution : 10.0631 %
|
||
|
||
||T1||/||T2|| : 2.9895
|
||
|
||
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 | 42 | | 0.662863 |
|
||
| 7 2 | 2 1 | 26 | | 0.662896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.101560 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.116420 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.116420 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.101558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.189670
|
||
|
||
Printed all double excitations greater than 0.063445
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2388845768 6.5003800003
|
||
2 0.2803327882 7.6282432065
|
||
3 0.7543348080 20.5264942831
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.152733893654769
|
||
@@ 8 2 -109.111285682221080
|
||
@@ 8 3 -108.637283662437667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0885 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2345 % / 0.6770 %
|
||
|
||
||T1||/||T2|| : 10.4265
|
||
|
||
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 | 41 | | 0.696392 |
|
||
| 7 2 | 1 1 | 25 | | 0.696417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.021127 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.021135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.199086
|
||
|
||
|
||
Printed all double excitations greater than 0.019094
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8126 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2779 % / 0.9095 %
|
||
|
||
||T1||/||T2|| : 9.1224
|
||
|
||
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 | 41 | | -0.697498 |
|
||
| 7 2 | 1 1 | 25 | | 0.697505 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.024789 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.024788 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.025906 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.025906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198809
|
||
|
||
|
||
Printed all double excitations greater than 0.021793
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1022 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6775 % / 2.2203 %
|
||
|
||
||T1||/||T2|| : 5.7887
|
||
|
||
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 | 42 | | 0.686068 |
|
||
| 7 2 | 2 1 | 26 | | 0.685849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.046187 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.053684 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.053646 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.046219 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.197081
|
||
|
||
|
||
Printed all double excitations greater than 0.034046
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.3916184704246319
|
||
Iter. 1: Coupled cluster CCSD energy : -108.7860120828266020
|
||
Iter. 2: Coupled cluster CCSD energy : -109.0835258460265891
|
||
Iter. 3: Coupled cluster CCSD energy : -109.0877364756635046
|
||
Iter. 4: Coupled cluster CCSD energy : -109.0993740302108819
|
||
Iter. 5: Coupled cluster CCSD energy : -109.1075306453750500
|
||
Iter. 6: Coupled cluster CCSD energy : -109.1120873068760488
|
||
Iter. 7: Coupled cluster CCSD energy : -109.1130790085295388
|
||
Iter. 8: Coupled cluster CCSD energy : -109.1135867996823805
|
||
Iter. 9: Coupled cluster CCSD energy : -109.1137557292503004
|
||
Iter. 10: Coupled cluster CCSD energy : -109.1136451938570531
|
||
Iter. 11: Coupled cluster CCSD energy : -109.1136805316914717
|
||
Iter. 12: Coupled cluster CCSD energy : -109.1136848758401356
|
||
Iter. 13: Coupled cluster CCSD energy : -109.1136874274171333
|
||
Iter. 14: Coupled cluster CCSD energy : -109.1136880769277724
|
||
Iter. 15: Coupled cluster CCSD energy : -109.1136903778331373
|
||
Iter. 16: Coupled cluster CCSD energy : -109.1136910748757742
|
||
Iter. 17: Coupled cluster CCSD energy : -109.1136912127844454
|
||
Iter. 18: Coupled cluster CCSD energy : -109.1136910818623988
|
||
Iter. 19: Coupled cluster CCSD energy : -109.1136911683044559
|
||
Iter. 20: Coupled cluster CCSD energy : -109.1136911797978684
|
||
Iter. 21: Coupled cluster CCSD energy : -109.1136912045834606
|
||
Iter. 22: Coupled cluster CCSD energy : -109.1136912124708260
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.113691212471
|
||
Final 2-norm of the CC vector function: 2.05279666D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.4858660686
|
||
|
||
Total RSTAR energy: -109.3916184704
|
||
|
||
Total CCSD energy: -109.1136912125
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59609
|
||
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 0.1998231760 5.4374652162
|
||
2 0.2669995136 7.2654263479
|
||
3 0.3260116030 8.8712269861
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.913868036471484
|
||
@@ 1 2 -108.846691698891377
|
||
@@ 1 3 -108.787679609470956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1464 %
|
||
|
||
Double Excitation Contribution : 98.8536 %
|
||
|
||
||T1||/||T2|| : 0.1077
|
||
|
||
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 | 82 | | -0.065254 |
|
||
| 2 2 | 2 1 | 83 | | -0.026370 |
|
||
| 3 3 | 1 1 | 97 | | -0.065253 |
|
||
| 3 3 | 2 1 | 98 | | -0.026371 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.399911 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.213815 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.399912 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.706918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9355
|
||
|
||
Printed all single excitations greater than 0.021414
|
||
|
||
Printed all double excitations greater than 0.198850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0382 %
|
||
|
||
Double Excitation Contribution : 99.9618 %
|
||
|
||
||T1||/||T2|| : 0.0196
|
||
|
||
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 | 86 | | -0.013216 |
|
||
| 2 2 | 11 1 | 92 | | 0.004002 |
|
||
| 3 3 | 5 1 | 101 | | -0.013217 |
|
||
| 3 3 | 11 1 | 107 | | 0.004002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.282998 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.566008 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.283011 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.283004 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.566008 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.283005 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.003909
|
||
|
||
Printed all double excitations greater than 0.199962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1295 %
|
||
|
||
Double Excitation Contribution : 93.8705 %
|
||
|
||
||T1||/||T2|| : 0.2555
|
||
|
||
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 | 82 | | -0.158794 |
|
||
| 2 2 | 2 1 | 83 | | -0.056039 |
|
||
| 3 3 | 1 1 | 97 | | 0.158794 |
|
||
| 3 3 | 2 1 | 98 | | 0.056038 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.224461 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | -0.224462 |
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.601045 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.601044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9381
|
||
|
||
Printed all single excitations greater than 0.049516
|
||
|
||
Printed all double excitations greater than 0.193774
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
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 0.3467167124 9.4346416736
|
||
2 0.3933593575 10.7038526093
|
||
3 0.4989540435 13.5772301795
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.766974500053038
|
||
@@ 1 2 -108.720331854979165
|
||
@@ 1 3 -108.614737169018596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7127 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1582 % / 96.1291 %
|
||
|
||
||T1||/||T2|| : 0.1964
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 140 | | -0.179144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.665793 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.665793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
|
||
Printed all single excitations greater than 0.038537
|
||
|
||
|
||
Printed all double excitations greater than 0.196252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.7867 %
|
||
|
||
Double Excitation Contribution (+/-): 65.2628 % / 28.9505 %
|
||
|
||
||T1||/||T2|| : 0.2478
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.057909 |
|
||
| 5 5 | 1 2 | 140 | | 0.217889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | -0.281187 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.365379 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | -0.281187 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.365379 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.690383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.048111
|
||
|
||
|
||
Printed all double excitations greater than 0.194127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5035 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9404 % / 3.5561 %
|
||
|
||
||T1||/||T2|| : 4.6086
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.484765 |
|
||
| 5 5 | 1 2 | 140 | | 0.807366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 85 29 | (-) 32768 | 0.066666 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.058932 |
|
||
| 7 5 3 1 | 1 1 1 2 | 101 29 | (-) 34248 | 0.066666 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.058932 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.078361 |
|
||
| 5 6 2 1 | 1 1 1 2 | 49 17 | (-) 44897 | -0.062027 |
|
||
| 5 7 3 1 | 1 1 1 2 | 57 17 | (-) 51872 | -0.062027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
|
||
Printed all single excitations greater than 0.195452
|
||
|
||
|
||
Printed all double excitations greater than 0.042410
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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 0.3143101774 8.5528149973
|
||
2 0.3460831857 9.4174025351
|
||
3 0.4002972425 10.8926420631
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.799381035109150
|
||
@@ 2 2 -108.767608026757216
|
||
@@ 2 3 -108.713393969999700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.0259 %
|
||
|
||
Double Excitation Contribution : 88.9741 %
|
||
|
||
||T1||/||T2|| : 0.3520
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.106533 |
|
||
| 6 5 | 1 2 | 97 | | -0.304477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.703735 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.196630 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.529105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
Printed all single excitations greater than 0.066410
|
||
|
||
Printed all double excitations greater than 0.188652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0349 %
|
||
|
||
Double Excitation Contribution : 99.9651 %
|
||
|
||
||T1||/||T2|| : 0.0187
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 48 | | 0.005636 |
|
||
| 1 2 | 8 1 | 53 | | 0.008244 |
|
||
| 2 1 | 5 3 | 35 | | -0.010967 |
|
||
| 4 3 | 1 1 | 73 | | -0.005635 |
|
||
| 4 3 | 2 1 | 74 | | -0.008243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.461090 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.461083 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.461087 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.461082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9223
|
||
|
||
Printed all single excitations greater than 0.003735
|
||
|
||
Printed all double excitations greater than 0.199965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8926 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.3886 %
|
||
|
||
Double Excitation Contribution : 95.6114 %
|
||
|
||
||T1||/||T2|| : 0.2142
|
||
|
||
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 | 46 | | 0.056417 |
|
||
| 2 1 | 1 3 | 31 | | 0.055771 |
|
||
| 6 5 | 1 2 | 97 | | 0.188504 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.375350 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.798891 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.269870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9454
|
||
|
||
Printed all single excitations greater than 0.041898
|
||
|
||
Printed all double excitations greater than 0.195562
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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 0.2658851949 7.2351041945
|
||
2 0.3310308788 9.0078084285
|
||
3 0.3367918091 9.1645713150
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.847806017556991
|
||
@@ 2 2 -108.782660333666371
|
||
@@ 2 3 -108.776899403412727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0125 %
|
||
|
||
Double Excitation Contribution (+/-): 3.1010 % / 94.8865 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.122683 |
|
||
| 2 1 | 2 3 | 32 | | 0.043928 |
|
||
| 2 1 | 3 3 | 33 | | 0.039232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.205349 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.618155 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.644534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9264
|
||
|
||
|
||
Printed all single excitations greater than 0.028372
|
||
|
||
|
||
Printed all double excitations greater than 0.197977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0078 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.4143 %
|
||
|
||
Double Excitation Contribution (+/-): 24.3589 % / 44.2268 %
|
||
|
||
||T1||/||T2|| : 0.6768
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | -0.544819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.251477 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.482355 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.490990 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.289152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
|
||
Printed all single excitations greater than 0.112097
|
||
|
||
|
||
Printed all double excitations greater than 0.165633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2456 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1525 % / 99.6019 %
|
||
|
||
||T1||/||T2|| : 0.0496
|
||
|
||
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 | 48 | | -0.026482 |
|
||
| 1 2 | 8 1 | 53 | | -0.011467 |
|
||
| 1 2 | 9 1 | 54 | | 0.010488 |
|
||
| 2 1 | 5 3 | 35 | | -0.022278 |
|
||
| 4 3 | 1 1 | 73 | | 0.026482 |
|
||
| 4 3 | 2 1 | 74 | | 0.011467 |
|
||
| 4 3 | 3 1 | 75 | | 0.010488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.477928 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.477893 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.477915 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.477932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
|
||
Printed all single excitations greater than 0.009912
|
||
|
||
|
||
Printed all double excitations greater than 0.199754
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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 0.3143101983 8.5528155669
|
||
2 0.3460831406 9.4174013085
|
||
3 0.4002971497 10.8926395399
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.799381014176319
|
||
@@ 3 2 -108.767608071830907
|
||
@@ 3 3 -108.713394062725911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.0259 %
|
||
|
||
Double Excitation Contribution : 88.9741 %
|
||
|
||
||T1||/||T2|| : 0.3520
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.106533 |
|
||
| 7 5 | 1 2 | 97 | | -0.304477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.196631 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.703735 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.529105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
Printed all single excitations greater than 0.066410
|
||
|
||
Printed all double excitations greater than 0.188652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0349 %
|
||
|
||
Double Excitation Contribution : 99.9651 %
|
||
|
||
||T1||/||T2|| : 0.0187
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 56 | | 0.005638 |
|
||
| 1 3 | 8 1 | 61 | | 0.008243 |
|
||
| 3 1 | 5 3 | 35 | | 0.010967 |
|
||
| 4 2 | 1 1 | 46 | | 0.005634 |
|
||
| 4 2 | 2 1 | 47 | | 0.008244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.461079 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.461106 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.461075 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.461082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9223
|
||
|
||
Printed all single excitations greater than 0.003735
|
||
|
||
Printed all double excitations greater than 0.199965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8926 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.3886 %
|
||
|
||
Double Excitation Contribution : 95.6114 %
|
||
|
||
||T1||/||T2|| : 0.2142
|
||
|
||
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 | 54 | | -0.056417 |
|
||
| 3 1 | 1 3 | 31 | | -0.055772 |
|
||
| 7 5 | 1 2 | 97 | | -0.188504 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.375352 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.269869 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.798891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9454
|
||
|
||
Printed all single excitations greater than 0.041898
|
||
|
||
Printed all double excitations greater than 0.195562
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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 0.2658851949 7.2351041941
|
||
2 0.3310308739 9.0078082948
|
||
3 0.3367918053 9.1645712122
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.847806017574698
|
||
@@ 3 2 -108.782660338581081
|
||
@@ 3 3 -108.776899407192175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0125 %
|
||
|
||
Double Excitation Contribution (+/-): 3.1010 % / 94.8865 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.122683 |
|
||
| 3 1 | 2 3 | 32 | | 0.043928 |
|
||
| 3 1 | 3 3 | 33 | | 0.039232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.205349 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.618155 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.644534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9264
|
||
|
||
|
||
Printed all single excitations greater than 0.028372
|
||
|
||
|
||
Printed all double excitations greater than 0.197977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0078 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.4143 %
|
||
|
||
Double Excitation Contribution (+/-): 24.3589 % / 44.2268 %
|
||
|
||
||T1||/||T2|| : 0.6768
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.544819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.490991 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.251476 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.482355 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.289151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
|
||
Printed all single excitations greater than 0.112097
|
||
|
||
|
||
Printed all double excitations greater than 0.165633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2456 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1525 % / 99.6019 %
|
||
|
||
||T1||/||T2|| : 0.0496
|
||
|
||
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 | 56 | | -0.026482 |
|
||
| 1 3 | 8 1 | 61 | | -0.011467 |
|
||
| 1 3 | 9 1 | 62 | | 0.010488 |
|
||
| 3 1 | 5 3 | 35 | | 0.022278 |
|
||
| 4 2 | 1 1 | 46 | | -0.026480 |
|
||
| 4 2 | 2 1 | 47 | | -0.011467 |
|
||
| 4 2 | 3 1 | 48 | | -0.010488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.477926 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.477912 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.477911 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | -0.477917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
|
||
Printed all single excitations greater than 0.009912
|
||
|
||
|
||
Printed all double excitations greater than 0.199754
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
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 0.2669994510 7.2654246438
|
||
2 0.3260110772 8.8712126790
|
||
3 0.3443728715 9.3708625190
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.846691761516425
|
||
@@ 4 2 -108.787680135247143
|
||
@@ 4 3 -108.769318340929132
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0289 %
|
||
|
||
Double Excitation Contribution : 99.9711 %
|
||
|
||
||T1||/||T2|| : 0.0170
|
||
|
||
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 | 44 | | 0.011500 |
|
||
| 2 3 | 11 1 | 50 | | -0.003482 |
|
||
| 3 2 | 5 1 | 29 | | -0.011500 |
|
||
| 3 2 | 11 1 | 35 | | 0.003482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.492521 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.492521 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.492521 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.492521 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.003402
|
||
|
||
Printed all double excitations greater than 0.199971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.4525 %
|
||
|
||
Double Excitation Contribution : 96.5475 %
|
||
|
||
||T1||/||T2|| : 0.1891
|
||
|
||
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 | 40 | | -0.119177 |
|
||
| 2 3 | 2 1 | 41 | | -0.042057 |
|
||
| 3 2 | 1 1 | 25 | | -0.119177 |
|
||
| 3 2 | 2 1 | 26 | | -0.042057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.213845 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.464776 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.437351 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.464776 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.437351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9446
|
||
|
||
Printed all single excitations greater than 0.037162
|
||
|
||
Printed all double excitations greater than 0.196517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0371 %
|
||
|
||
Double Excitation Contribution : 99.9629 %
|
||
|
||
||T1||/||T2|| : 0.0193
|
||
|
||
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 | 40 | | -0.011281 |
|
||
| 2 3 | 5 1 | 44 | | -0.006006 |
|
||
| 3 2 | 1 1 | 25 | | -0.011281 |
|
||
| 3 2 | 5 1 | 29 | | -0.006006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.476390 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.509296 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.476390 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.509296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.003852
|
||
|
||
Printed all double excitations greater than 0.199963
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
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 0.2016132652 5.4861760211
|
||
2 0.2632474641 7.1633278875
|
||
3 0.3556890874 9.6787924167
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.912077947275463
|
||
@@ 4 2 -108.850443748385274
|
||
@@ 4 3 -108.758002125063655
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2202 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0695 % / 99.7103 %
|
||
|
||
||T1||/||T2|| : 0.0470
|
||
|
||
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 | 40 | | 0.028064 |
|
||
| 2 3 | 5 1 | 44 | | 0.011089 |
|
||
| 3 2 | 1 1 | 25 | | 0.028064 |
|
||
| 3 2 | 5 1 | 29 | | 0.011089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.485454 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.483586 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.485454 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.483586 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
|
||
Printed all single excitations greater than 0.009385
|
||
|
||
|
||
Printed all double excitations greater than 0.199780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7740 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1544 % / 99.0716 %
|
||
|
||
||T1||/||T2|| : 0.0883
|
||
|
||
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 | 40 | | -0.057822 |
|
||
| 3 2 | 1 1 | 25 | | 0.057822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.489940 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.479576 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.489940 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.479576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.017596
|
||
|
||
|
||
Printed all double excitations greater than 0.199224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.3469 %
|
||
|
||
Double Excitation Contribution (+/-): 10.6784 % / 81.9747 %
|
||
|
||
||T1||/||T2|| : 0.2816
|
||
|
||
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 | 40 | | 0.174271 |
|
||
| 2 3 | 2 1 | 41 | | 0.062716 |
|
||
| 3 2 | 1 1 | 25 | | -0.174271 |
|
||
| 3 2 | 2 1 | 26 | | -0.062716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.266658 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.394345 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (+) 41367 | 0.212545 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.402681 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (+) 44087 | -0.212546 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.394345 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.402681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9303
|
||
|
||
|
||
Printed all single excitations greater than 0.054210
|
||
|
||
|
||
Printed all double excitations greater than 0.192513
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
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 0.1713822482 4.6635482026
|
||
2 0.2385345448 6.4908551447
|
||
3 0.5226100611 14.2209431634
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.942308964269699
|
||
@@ 5 2 -108.875156667715544
|
||
@@ 5 3 -108.591081151415196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6635 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9754 %
|
||
|
||
Double Excitation Contribution : 6.0246 %
|
||
|
||
||T1||/||T2|| : 3.9495
|
||
|
||
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 | 85 | | 0.679580 |
|
||
| 7 3 | 1 1 | 101 | | -0.679580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | 0.052517 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | 0.097606 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | -0.097606 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | -0.052517 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.062724 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.062724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.193882
|
||
|
||
Printed all double excitations greater than 0.049090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4589 %
|
||
|
||
Double Excitation Contribution : 5.5411 %
|
||
|
||
||T1||/||T2|| : 4.1288
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.727322 |
|
||
| 6 2 | 1 1 | 85 | | -0.435910 |
|
||
| 7 3 | 1 1 | 101 | | -0.435910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.072110 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.059807 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | -0.059807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.194380
|
||
|
||
Printed all double excitations greater than 0.047079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9068 %
|
||
|
||
Double Excitation Contribution : 8.0932 %
|
||
|
||
||T1||/||T2|| : 3.3699
|
||
|
||
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 | 29 | | 0.274547 |
|
||
| 5 1 | 1 3 | 57 | | 0.568143 |
|
||
| 5 1 | 2 3 | 58 | | 0.460968 |
|
||
| 6 2 | 1 1 | 85 | | 0.344858 |
|
||
| 7 3 | 1 1 | 101 | | 0.344858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.060487 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.103799 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.076557 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.076557 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.089422 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.089422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9437
|
||
|
||
Printed all single excitations greater than 0.191736
|
||
|
||
Printed all double excitations greater than 0.056897
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
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 -0.0090621534 -0.2465937378
|
||
2 0.0812669632 2.2113865602
|
||
3 0.2051931183 5.5835887785
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.122753365867425
|
||
@@ 5 2 -109.032424249234609
|
||
@@ 5 3 -108.908498094201605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : -0.2466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4443 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1569 % / 0.3988 %
|
||
|
||
||T1||/||T2|| : 13.3768
|
||
|
||
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 | 85 | | 0.685702 |
|
||
| 7 3 | 1 1 | 101 | | 0.685702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4763 | 0.003598 |
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003846 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 29 | (-) 4774 | 0.003718 |
|
||
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003103 |
|
||
| 5 1 1 1 | 18 2 1 2 | 18 29 | (-) 4778 | 0.003598 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.008171 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.004505 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003239 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006576 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004617 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.008171 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006576 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.004505 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003239 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004617 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003846 |
|
||
| 1 1 5 1 | 26 1 2 2 | 169 28 | (-) 4759 | 0.003718 |
|
||
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003103 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.004372 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003007 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005572 |
|
||
| 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003828 |
|
||
| 1 2 5 2 | 5 2 2 1 | 148 83 | (+) 14088 | 0.003399 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.005796 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003486 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003007 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005572 |
|
||
| 6 3 2 3 | 16 3 1 1 | 100 99 | (+) 16760 | 0.003399 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003486 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.004124 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003800 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.006732 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.004372 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.005736 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004247 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.005796 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006355 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004434 |
|
||
| 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003828 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003232 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003232 |
|
||
| 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | 0.003044 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010341 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006202 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003239 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006676 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010341 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006676 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003041 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.005015 |
|
||
| 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003882 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003007 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003356 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007800 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003342 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003041 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.010655 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004185 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.006355 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006266 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.004463 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003235 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.010538 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003108 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.004606 |
|
||
| 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | -0.005347 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006564 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003418 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010538 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.004606 |
|
||
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.005347 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003873 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010341 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006676 |
|
||
| 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | 0.003044 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010341 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006202 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.003239 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006676 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.005015 |
|
||
| 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003882 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003007 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003356 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007800 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003041 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003342 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003041 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010538 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.004606 |
|
||
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.005347 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.006355 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006266 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004463 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004185 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003235 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.006564 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | -0.003418 |
|
||
| 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | 0.005347 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.010655 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010538 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003108 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.004606 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003873 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.006732 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.005736 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004247 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006355 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004434 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.004124 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
|
||
Printed all single excitations greater than 0.199443
|
||
|
||
|
||
Printed all double excitations greater than 0.002982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2703 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0852 % / 0.6445 %
|
||
|
||
||T1||/||T2|| : 11.6640
|
||
|
||
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 | 85 | | 0.696797 |
|
||
| 7 3 | 1 1 | 101 | | -0.696797 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.022348 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.022348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.199269
|
||
|
||
|
||
Printed all double excitations greater than 0.017084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0829 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1361 % / 0.7810 %
|
||
|
||
||T1||/||T2|| : 10.3943
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.946394 |
|
||
| 5 1 | 2 3 | 58 | | -0.221544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.025718 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.025718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.199081
|
||
|
||
|
||
Printed all double excitations greater than 0.019153
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
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 0.1662198861 4.5230731843
|
||
2 0.2628162068 7.1515927788
|
||
3 0.5231069591 14.2344644478
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.947471326359732
|
||
@@ 6 2 -108.850875005708076
|
||
@@ 6 3 -108.590584253340964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5242 %
|
||
|
||
Double Excitation Contribution : 5.4758 %
|
||
|
||
||T1||/||T2|| : 4.1548
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.960926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.062720 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.054694 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.049824 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.100087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.194447
|
||
|
||
Printed all double excitations greater than 0.046801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5681 %
|
||
|
||
Double Excitation Contribution : 4.4319 %
|
||
|
||
||T1||/||T2|| : 4.6437
|
||
|
||
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 | 49 | | 0.953702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.044666 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.044283 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | 0.053579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
Printed all single excitations greater than 0.195518
|
||
|
||
Printed all double excitations greater than 0.042104
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.4762 %
|
||
|
||
Double Excitation Contribution : 43.5238 %
|
||
|
||
||T1||/||T2|| : 1.1391
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 2 1 | 50 | | -0.163187 |
|
||
| 6 1 | 1 2 | 17 | | -0.712691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.176067 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.469768 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.295481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9346
|
||
|
||
Printed all single excitations greater than 0.150301
|
||
|
||
Printed all double excitations greater than 0.131945
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
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 0.1187058298 3.2301499425
|
||
2 0.2151251846 5.8538540527
|
||
3 0.5380030529 14.6398077775
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.994985382676120
|
||
@@ 6 2 -108.898566027823477
|
||
@@ 6 3 -108.575688159610664
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2301 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8888 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1227 % / 0.9885 %
|
||
|
||
||T1||/||T2|| : 9.4337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.970789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.031823 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.029089 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.023048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
|
||
Printed all single excitations greater than 0.198886
|
||
|
||
|
||
Printed all double excitations greater than 0.021082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0100 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1094 % / 0.8806 %
|
||
|
||
||T1||/||T2|| : 10.0003
|
||
|
||
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 | 49 | | 0.956531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.022469 |
|
||
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.021783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
|
||
Printed all single excitations greater than 0.199008
|
||
|
||
|
||
Printed all double excitations greater than 0.019900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6398 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3793 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1272 % / 8.4935 %
|
||
|
||
||T1||/||T2|| : 3.2558
|
||
|
||
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 | 17 | | -0.933047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.072165 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.130008 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.076385 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.180861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
|
||
Printed all single excitations greater than 0.191185
|
||
|
||
|
||
Printed all double excitations greater than 0.058722
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
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 0.1662198861 4.5230731843
|
||
2 0.2628162068 7.1515927788
|
||
3 0.5231069591 14.2344644478
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.947471326359732
|
||
@@ 7 2 -108.850875005708076
|
||
@@ 7 3 -108.590584253340950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5242 %
|
||
|
||
Double Excitation Contribution : 5.4758 %
|
||
|
||
||T1||/||T2|| : 4.1548
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.960926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.062720 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.049824 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.100087 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.054694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.194447
|
||
|
||
Printed all double excitations greater than 0.046801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5681 %
|
||
|
||
Double Excitation Contribution : 4.4319 %
|
||
|
||
||T1||/||T2|| : 4.6437
|
||
|
||
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 | 57 | | 0.953702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.044666 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.044283 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | 0.053579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
Printed all single excitations greater than 0.195518
|
||
|
||
Printed all double excitations greater than 0.042104
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.4762 %
|
||
|
||
Double Excitation Contribution : 43.5238 %
|
||
|
||
||T1||/||T2|| : 1.1391
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 2 1 | 58 | | -0.163187 |
|
||
| 7 1 | 1 2 | 17 | | -0.712691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.469768 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.176067 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.295481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9346
|
||
|
||
Printed all single excitations greater than 0.150301
|
||
|
||
Printed all double excitations greater than 0.131945
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
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 0.1187058298 3.2301499425
|
||
2 0.2151251846 5.8538540527
|
||
3 0.5380030529 14.6398077775
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.994985382676106
|
||
@@ 7 2 -108.898566027823463
|
||
@@ 7 3 -108.575688159610664
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2301 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8888 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1227 % / 0.9885 %
|
||
|
||
||T1||/||T2|| : 9.4337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.970789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.029089 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.023048 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.031823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
|
||
Printed all single excitations greater than 0.198886
|
||
|
||
|
||
Printed all double excitations greater than 0.021082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0100 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1094 % / 0.8806 %
|
||
|
||
||T1||/||T2|| : 10.0003
|
||
|
||
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 | 57 | | 0.956531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.022469 |
|
||
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.021783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
|
||
Printed all single excitations greater than 0.199008
|
||
|
||
|
||
Printed all double excitations greater than 0.019900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6398 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3793 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1272 % / 8.4935 %
|
||
|
||
||T1||/||T2|| : 3.2558
|
||
|
||
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 | 17 | | -0.933047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.072165 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.130008 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.076385 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.180861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
|
||
Printed all single excitations greater than 0.191185
|
||
|
||
|
||
Printed all double excitations greater than 0.058722
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
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 0.1472179020 4.0060028943
|
||
2 0.1713826898 4.6635602191
|
||
3 0.6705049671 18.2453682743
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.966473310455470
|
||
@@ 8 2 -108.942308522669393
|
||
@@ 8 3 -108.443186245377930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0060 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8652 %
|
||
|
||
Double Excitation Contribution : 4.1348 %
|
||
|
||
||T1||/||T2|| : 4.8151
|
||
|
||
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 | 41 | | -0.686004 |
|
||
| 7 2 | 1 1 | 25 | | 0.686004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.047996 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.047996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.195822
|
||
|
||
Printed all double excitations greater than 0.040668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9753 %
|
||
|
||
Double Excitation Contribution : 6.0247 %
|
||
|
||
||T1||/||T2|| : 3.9495
|
||
|
||
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 | 41 | | 0.679580 |
|
||
| 7 2 | 1 1 | 25 | | 0.679580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.049417 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.053251 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.053251 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.049417 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.062726 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.062726 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.054784 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.054784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.193882
|
||
|
||
Printed all double excitations greater than 0.049090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.6358 %
|
||
|
||
Double Excitation Contribution : 22.3642 %
|
||
|
||
||T1||/||T2|| : 1.8632
|
||
|
||
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 | 42 | | 0.613315 |
|
||
| 7 2 | 2 1 | 26 | | 0.613323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.199005 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.115597 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.115598 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.199003 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.183248 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.183247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.176222
|
||
|
||
Printed all double excitations greater than 0.094582
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
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 0.0812672847 2.2113953084
|
||
2 0.1239771332 3.3735894056
|
||
3 0.6744795358 18.3535217898
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.032423927745882
|
||
@@ 8 2 -108.989714079239690
|
||
@@ 8 3 -108.439211676691556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2703 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0852 % / 0.6444 %
|
||
|
||
||T1||/||T2|| : 11.6641
|
||
|
||
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 | 41 | | 0.696796 |
|
||
| 7 2 | 1 1 | 25 | | 0.696796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | 0.009907 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.006841 |
|
||
| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.005531 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | 0.009907 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.006841 |
|
||
| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.005531 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | -0.004180 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.005694 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.003915 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | -0.004180 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.005694 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.003915 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005506 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003586 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.009617 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006301 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.005271 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.016679 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008009 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.008053 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.016679 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008009 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.008053 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.009617 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006301 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.005271 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005506 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003586 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010741 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006785 |
|
||
| 6 3 1 1 | 6 2 2 2 | 22 17 | (-) 13746 | 0.003431 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006359 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003776 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003780 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.007135 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003596 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.010872 |
|
||
| 5 4 2 2 | 1 3 1 1 | 49 48 | (+) 17307 | -0.004315 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.006067 |
|
||
| 5 4 2 2 | 3 3 1 1 | 51 48 | (+) 17309 | -0.003589 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003583 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | 0.003590 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.005099 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003504 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010719 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.004638 |
|
||
| 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.005441 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.003868 |
|
||
| 7 2 1 1 | 14 2 1 2 | 14 17 | (-) 26506 | 0.003431 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006359 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010741 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006785 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003776 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003780 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.007135 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003596 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010719 |
|
||
| 7 1 1 2 | 1 11 3 1 | 33 56 | (+) 30971 | -0.004315 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.006067 |
|
||
| 7 1 1 2 | 3 11 3 1 | 35 56 | (+) 30973 | -0.003589 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003583 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003504 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | -0.003590 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.004638 |
|
||
| 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.005441 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.010872 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | 0.005099 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | -0.003868 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005301 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005140 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003694 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.013911 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.006504 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.006069 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005654 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.004310 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.007024 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004846 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | -0.004092 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003808 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.005614 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003635 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.004485 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006020 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | 0.003753 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005301 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005140 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003694 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.004485 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006020 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | -0.004092 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.005614 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.013911 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.006504 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.006069 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005654 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003635 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.007024 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003808 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.004310 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004846 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | 0.003753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.199269
|
||
|
||
|
||
Printed all double excitations greater than 0.003417
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8184 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0989 % / 1.0826 %
|
||
|
||
||T1||/||T2|| : 9.1451
|
||
|
||
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 | 41 | | -0.696604 |
|
||
| 7 2 | 1 1 | 25 | | 0.696604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.023401 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.023401 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.030666 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.030666 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.021801 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.021801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.198815
|
||
|
||
|
||
Printed all double excitations greater than 0.021740
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4776 %
|
||
|
||
Double Excitation Contribution (+/-): 2.0558 % / 6.4666 %
|
||
|
||
||T1||/||T2|| : 3.2762
|
||
|
||
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 | 42 | | 0.663541 |
|
||
| 7 2 | 2 1 | 26 | | 0.663518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.089178 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.115916 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.092156 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.115913 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.089180 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.092158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
|
||
Printed all single excitations greater than 0.191288
|
||
|
||
|
||
Printed all double excitations greater than 0.058386
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.1136912124708260
|
||
Iter. 1: Coupled cluster CC3 energy : -109.2281508967478914
|
||
Iter. 2: Coupled cluster CC3 energy : -109.1830552419023093
|
||
Iter. 3: Coupled cluster CC3 energy : -109.1865109755798500
|
||
Iter. 4: Coupled cluster CC3 energy : -109.1903501533605123
|
||
Iter. 5: Coupled cluster CC3 energy : -109.1928662164428232
|
||
Iter. 6: Coupled cluster CC3 energy : -109.1950627363068946
|
||
Iter. 7: Coupled cluster CC3 energy : -109.1964010255816504
|
||
Iter. 8: Coupled cluster CC3 energy : -109.1965731668848605
|
||
Iter. 9: Coupled cluster CC3 energy : -109.1966072308985218
|
||
Iter. 10: Coupled cluster CC3 energy : -109.1965899122488395
|
||
Iter. 11: Coupled cluster CC3 energy : -109.1966053065263793
|
||
Iter. 12: Coupled cluster CC3 energy : -109.1966136411039798
|
||
Iter. 13: Coupled cluster CC3 energy : -109.1966246371299576
|
||
Iter. 14: Coupled cluster CC3 energy : -109.1966288896951625
|
||
Iter. 15: Coupled cluster CC3 energy : -109.1966299056438743
|
||
Iter. 16: Coupled cluster CC3 energy : -109.1966302862961271
|
||
Iter. 17: Coupled cluster CC3 energy : -109.1966303046722544
|
||
Iter. 18: Coupled cluster CC3 energy : -109.1966302605033547
|
||
Iter. 19: Coupled cluster CC3 energy : -109.1966302806967093
|
||
Iter. 20: Coupled cluster CC3 energy : -109.1966302742587516
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.196630274259
|
||
Final 2-norm of the CC vector function: 3.60356741D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.4858660686
|
||
|
||
Total RSTAR energy: -109.1136912125
|
||
|
||
Total CC3 energy: -109.1966302743
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59609
|
||
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= 0.326012
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1355230707 3.6877703448
|
||
2 0.2155878260 5.8664431643
|
||
3 0.2620995048 7.1320903271
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -109.061107203608273
|
||
@@ 1 2 -108.981042448259601
|
||
@@ 1 3 -108.934530769430836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8180 %
|
||
|
||
Double Excitation Contribution : 99.1820 %
|
||
|
||
||T1||/||T2|| : 0.0908
|
||
|
||
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 | 82 | | -0.054075 |
|
||
| 2 2 | 2 1 | 83 | | -0.022670 |
|
||
| 2 2 | 3 1 | 84 | | -0.018146 |
|
||
| 3 3 | 1 1 | 97 | | -0.054075 |
|
||
| 3 3 | 2 1 | 98 | | -0.022670 |
|
||
| 3 3 | 3 1 | 99 | | -0.018146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.399665 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.240946 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.399665 |
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | 44913 | -0.210863 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | 51888 | -0.210863 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.666576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.018088
|
||
|
||
Printed all double excitations greater than 0.199180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0351 %
|
||
|
||
Double Excitation Contribution : 99.9649 %
|
||
|
||
||T1||/||T2|| : 0.0187
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 5 1 | 86 | | -0.012609 |
|
||
| 2 2 | 11 1 | 92 | | 0.004014 |
|
||
| 3 3 | 5 1 | 101 | | -0.012609 |
|
||
| 3 3 | 11 1 | 107 | | 0.004014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.282498 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.565000 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.282499 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.282499 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.565001 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.282499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.003746
|
||
|
||
Printed all double excitations greater than 0.199965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1257 %
|
||
|
||
Double Excitation Contribution : 97.8743 %
|
||
|
||
||T1||/||T2|| : 0.1474
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | -0.090703 |
|
||
| 2 2 | 2 1 | 83 | | -0.035368 |
|
||
| 2 2 | 3 1 | 84 | | -0.029411 |
|
||
| 3 3 | 1 1 | 97 | | 0.090703 |
|
||
| 3 3 | 2 1 | 98 | | 0.035368 |
|
||
| 3 3 | 3 1 | 99 | | 0.029411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.214861 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | -0.214861 |
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.561047 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.561047 |
|
||
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.198922 |
|
||
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | -0.198922 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.225872 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.225872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.029160
|
||
|
||
Printed all double excitations greater than 0.197863
|
||
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= 0.262100
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138019 3.755687
|
||
2 0.217912 5.929695
|
||
3 0.264926 7.209011
|
||
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= 0.264926
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.137927 3.753184
|
||
2 0.217812 5.926961
|
||
3 0.264810 7.205837
|
||
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= 0.264810
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.137932 3.753308
|
||
2 0.217816 5.927074
|
||
3 0.264814 7.205966
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.931815881955799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8393 %
|
||
|
||
Double Excitation Contribution : 99.1607 %
|
||
|
||
||T1||/||T2|| : 0.0920
|
||
|
||
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 | 82 | | -0.054993 |
|
||
| 2 2 | 2 1 | 83 | | -0.022942 |
|
||
| 3 3 | 1 1 | 97 | | -0.054993 |
|
||
| 3 3 | 2 1 | 98 | | -0.022942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.399876 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.240684 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.399876 |
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | 44913 | -0.210452 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | 51888 | -0.210452 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.666574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9580
|
||
|
||
Printed all single excitations greater than 0.018323
|
||
|
||
Printed all double excitations greater than 0.199159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0352 %
|
||
|
||
Double Excitation Contribution : 99.9648 %
|
||
|
||
||T1||/||T2|| : 0.0188
|
||
|
||
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 | 86 | | -0.012623 |
|
||
| 2 2 | 11 1 | 92 | | 0.004015 |
|
||
| 3 3 | 5 1 | 101 | | -0.012623 |
|
||
| 3 3 | 11 1 | 107 | | 0.004015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.282494 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.564990 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.282494 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.282494 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.564991 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.282494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.003750
|
||
|
||
Printed all double excitations greater than 0.199965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2060 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2817 %
|
||
|
||
Double Excitation Contribution : 97.7183 %
|
||
|
||
||T1||/||T2|| : 0.1528
|
||
|
||
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 | 82 | | -0.094347 |
|
||
| 2 2 | 2 1 | 83 | | -0.036284 |
|
||
| 3 3 | 1 1 | 97 | | 0.094347 |
|
||
| 3 3 | 2 1 | 98 | | 0.036284 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.215986 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | -0.215986 |
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.564678 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.564678 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.215610 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.215610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9189
|
||
|
||
Printed all single excitations greater than 0.030211
|
||
|
||
Printed all double excitations greater than 0.197705
|
||
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= 0.217816
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.139678 3.800833
|
||
2 0.219453 5.971622
|
||
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= 0.219453
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.139616 3.799156
|
||
2 0.219397 5.970095
|
||
|
||
Converged root to diff. 0.000056 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.977233328222226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8552 %
|
||
|
||
Double Excitation Contribution : 99.1448 %
|
||
|
||
||T1||/||T2|| : 0.0929
|
||
|
||
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 | 82 | | -0.055652 |
|
||
| 2 2 | 2 1 | 83 | | -0.023146 |
|
||
| 3 3 | 1 1 | 97 | | -0.055652 |
|
||
| 3 3 | 2 1 | 98 | | -0.023146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.400035 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.240494 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.400035 |
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | 44913 | -0.210143 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | 51888 | -0.210143 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.666574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9580
|
||
|
||
Printed all single excitations greater than 0.018496
|
||
|
||
Printed all double excitations greater than 0.199143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0352 %
|
||
|
||
Double Excitation Contribution : 99.9648 %
|
||
|
||
||T1||/||T2|| : 0.0188
|
||
|
||
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 | 86 | | -0.012631 |
|
||
| 2 2 | 11 1 | 92 | | 0.004015 |
|
||
| 3 3 | 5 1 | 101 | | -0.012631 |
|
||
| 3 3 | 11 1 | 107 | | 0.004015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.282491 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.564983 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.282491 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.282491 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.564983 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.282491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.003752
|
||
|
||
Printed all double excitations greater than 0.199965
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.139616
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142467 3.876723
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.142467
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142384 3.874461
|
||
|
||
Converged root to diff. 0.000083 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -109.054246438422453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8796 %
|
||
|
||
Double Excitation Contribution : 99.1204 %
|
||
|
||
||T1||/||T2|| : 0.0942
|
||
|
||
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 | 82 | | -0.056638 |
|
||
| 2 2 | 2 1 | 83 | | -0.023450 |
|
||
| 3 3 | 1 1 | 97 | | -0.056638 |
|
||
| 3 3 | 2 1 | 98 | | -0.023450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.400319 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.240199 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.400319 |
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | 44913 | -0.209655 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | 51888 | -0.209655 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.666533 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
Printed all single excitations greater than 0.018757
|
||
|
||
Printed all double excitations greater than 0.199118
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
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= 0.498954
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2463527521 6.7035993887
|
||
2 0.3133025971 8.5253973431
|
||
3 0.4654841778 12.6664688057
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.950277522154266
|
||
@@ 1 2 -108.883327677178983
|
||
@@ 1 3 -108.731146096460790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7036 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6090 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2492 % / 97.1418 %
|
||
|
||
||T1||/||T2|| : 0.1637
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 140 | | -0.148114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.669478 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.669478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
|
||
Printed all single excitations greater than 0.032305
|
||
|
||
|
||
Printed all double excitations greater than 0.197374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.1901 %
|
||
|
||
Double Excitation Contribution (+/-): 58.1036 % / 37.7063 %
|
||
|
||
||T1||/||T2|| : 0.2091
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | -0.061251 |
|
||
| 3 3 | 1 1 | 97 | | -0.061251 |
|
||
| 5 5 | 1 2 | 140 | | 0.167589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | -0.315177 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.417949 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | -0.315177 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.417949 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.599093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.040939
|
||
|
||
|
||
Printed all double excitations greater than 0.195765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.9278 %
|
||
|
||
Double Excitation Contribution (+/-): 7.7713 % / 9.3010 %
|
||
|
||
||T1||/||T2|| : 2.2040
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.732182 |
|
||
| 5 5 | 1 2 | 140 | | 0.447440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 85 29 | (-) 32768 | 0.084465 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | -0.119202 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.161401 |
|
||
| 7 5 3 1 | 1 1 1 2 | 101 29 | (-) 34248 | 0.084465 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | -0.119202 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.161401 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.195238 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9323
|
||
|
||
|
||
Printed all single excitations greater than 0.182129
|
||
|
||
|
||
Printed all double excitations greater than 0.082637
|
||
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= 0.465484
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135149 3.677595
|
||
2 0.248081 6.750627
|
||
3 0.315415 8.582888
|
||
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= 0.315415
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141595 3.852996
|
||
2 0.255167 6.943439
|
||
3 0.308529 8.395499
|
||
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= 0.308529
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141871 3.860493
|
||
2 0.255468 6.951645
|
||
3 0.308871 8.404814
|
||
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= 0.308871
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141857 3.860119
|
||
2 0.255453 6.951241
|
||
3 0.308855 8.404378
|
||
|
||
Converged root to diff. 0.000016 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.887775071753708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8601 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2520 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0627 % / 99.6853 %
|
||
|
||
||T1||/||T2|| : 0.0503
|
||
|
||
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 | 82 | | -0.031053 |
|
||
| 2 2 | 5 1 | 86 | | 0.010622 |
|
||
| 3 3 | 1 1 | 97 | | 0.031053 |
|
||
| 3 3 | 5 1 | 101 | | -0.010622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.962780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
|
||
Printed all single excitations greater than 0.010041
|
||
|
||
|
||
Printed all double excitations greater than 0.199748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5721 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2129 % / 97.2150 %
|
||
|
||
||T1||/||T2|| : 0.1625
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 140 | | -0.146788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.669495 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.669495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
|
||
Printed all single excitations greater than 0.032076
|
||
|
||
|
||
Printed all double excitations greater than 0.197411
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5534 %
|
||
|
||
Double Excitation Contribution (+/-): 16.2773 % / 82.1693 %
|
||
|
||
||T1||/||T2|| : 0.1256
|
||
|
||
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 | 82 | | 0.076249 |
|
||
| 2 2 | 2 1 | 83 | | 0.031720 |
|
||
| 2 2 | 3 1 | 84 | | 0.026945 |
|
||
| 3 3 | 1 1 | 97 | | -0.076252 |
|
||
| 3 3 | 2 1 | 98 | | -0.031721 |
|
||
| 3 3 | 3 1 | 99 | | -0.026945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | -0.267740 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.221694 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.267725 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.221674 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.831712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
|
||
Printed all single excitations greater than 0.024927
|
||
|
||
|
||
Printed all double excitations greater than 0.198441
|
||
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= 0.255453
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143938 3.916743
|
||
2 0.257732 7.013248
|
||
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= 0.257732
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143850 3.914361
|
||
2 0.257637 7.010650
|
||
|
||
Converged root to diff. 0.000095 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.938993608821306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2503 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0626 % / 99.6871 %
|
||
|
||
||T1||/||T2|| : 0.0501
|
||
|
||
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 | 82 | | -0.030915 |
|
||
| 2 2 | 5 1 | 86 | | 0.010630 |
|
||
| 3 3 | 1 1 | 97 | | 0.030915 |
|
||
| 3 3 | 5 1 | 101 | | -0.010630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.962793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
|
||
Printed all single excitations greater than 0.010007
|
||
|
||
|
||
Printed all double excitations greater than 0.199750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5611 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2053 % / 97.2336 %
|
||
|
||
||T1||/||T2|| : 0.1621
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 140 | | -0.146405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.669498 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.669498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
|
||
Printed all single excitations greater than 0.032007
|
||
|
||
|
||
Printed all double excitations greater than 0.197422
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.143850
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148000 4.027289
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.148000
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147855 4.023351
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.147855
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147861 4.023489
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -109.048769756692607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2479 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0622 % / 99.6898 %
|
||
|
||
||T1||/||T2|| : 0.0499
|
||
|
||
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 | 82 | | -0.030708 |
|
||
| 2 2 | 5 1 | 86 | | 0.010650 |
|
||
| 3 3 | 1 1 | 97 | | 0.030708 |
|
||
| 3 3 | 5 1 | 101 | | -0.010650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.962822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
|
||
Printed all single excitations greater than 0.009958
|
||
|
||
|
||
Printed all double excitations greater than 0.199752
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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= 0.400297
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2319570198 6.3118715859
|
||
2 0.2729017942 7.4260355741
|
||
3 0.3201279348 8.7111242289
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.964673254463278
|
||
@@ 2 2 -108.923728480040111
|
||
@@ 2 3 -108.876502339505436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.8373 %
|
||
|
||
Double Excitation Contribution : 95.1627 %
|
||
|
||
||T1||/||T2|| : 0.2255
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.077303 |
|
||
| 6 5 | 1 2 | 97 | | -0.196742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.727544 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.246885 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.548085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.043988
|
||
|
||
Printed all double excitations greater than 0.195103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0299 %
|
||
|
||
Double Excitation Contribution : 99.9701 %
|
||
|
||
||T1||/||T2|| : 0.0173
|
||
|
||
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 | 48 | | 0.005387 |
|
||
| 1 2 | 8 1 | 53 | | 0.006720 |
|
||
| 2 1 | 5 3 | 35 | | -0.010904 |
|
||
| 2 1 | 11 3 | 41 | | 0.003474 |
|
||
| 4 3 | 1 1 | 73 | | -0.005387 |
|
||
| 4 3 | 2 1 | 74 | | -0.006720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.481700 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.481700 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.481700 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.481700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.003461
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5036 %
|
||
|
||
Double Excitation Contribution : 99.4964 %
|
||
|
||
||T1||/||T2|| : 0.0711
|
||
|
||
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 | 46 | | 0.019169 |
|
||
| 2 1 | 1 3 | 31 | | 0.035829 |
|
||
| 2 1 | 2 3 | 32 | | 0.016329 |
|
||
| 6 5 | 1 2 | 97 | | 0.051753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.434459 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.816486 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.215773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
Printed all single excitations greater than 0.014193
|
||
|
||
Printed all double excitations greater than 0.199496
|
||
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= 0.320128
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.236222 6.427935
|
||
2 0.276974 7.536844
|
||
3 0.324354 8.826124
|
||
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= 0.324354
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.236007 6.422074
|
||
2 0.276767 7.531215
|
||
3 0.324141 8.820316
|
||
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= 0.324141
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.236019 6.422397
|
||
2 0.276778 7.531501
|
||
3 0.324151 8.820610
|
||
|
||
Converged root to diff. -0.000011 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.872478805826702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.0520 %
|
||
|
||
Double Excitation Contribution : 94.9480 %
|
||
|
||
||T1||/||T2|| : 0.2307
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.079703 |
|
||
| 6 5 | 1 2 | 97 | | -0.200991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.727194 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.245331 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.547103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.044953
|
||
|
||
Printed all double excitations greater than 0.194883
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0301 %
|
||
|
||
Double Excitation Contribution : 99.9699 %
|
||
|
||
||T1||/||T2|| : 0.0174
|
||
|
||
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 | 48 | | 0.005400 |
|
||
| 1 2 | 8 1 | 53 | | 0.006780 |
|
||
| 2 1 | 5 3 | 35 | | -0.010907 |
|
||
| 4 3 | 1 1 | 73 | | -0.005400 |
|
||
| 4 3 | 2 1 | 74 | | -0.006780 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.481025 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.481025 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.481025 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.481025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
Printed all single excitations greater than 0.003471
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5361 %
|
||
|
||
Double Excitation Contribution : 99.4639 %
|
||
|
||
||T1||/||T2|| : 0.0734
|
||
|
||
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 | 46 | | 0.020118 |
|
||
| 2 1 | 1 3 | 31 | | 0.036631 |
|
||
| 2 1 | 2 3 | 32 | | 0.016436 |
|
||
| 6 5 | 1 2 | 97 | | 0.053832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.431663 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.816890 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.217867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
Printed all single excitations greater than 0.014643
|
||
|
||
Printed all double excitations greater than 0.199463
|
||
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= 0.276778
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238382 6.486711
|
||
2 0.279041 7.593098
|
||
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= 0.279041
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238272 6.483699
|
||
2 0.278935 7.590204
|
||
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= 0.278935
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238277 6.483850
|
||
2 0.278940 7.590340
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.917690387281169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.1720 %
|
||
|
||
Double Excitation Contribution : 94.8280 %
|
||
|
||
||T1||/||T2|| : 0.2335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.081000 |
|
||
| 6 5 | 1 2 | 97 | | -0.203330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.727008 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.244496 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.546515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
Printed all single excitations greater than 0.045484
|
||
|
||
Printed all double excitations greater than 0.194759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0302 %
|
||
|
||
Double Excitation Contribution : 99.9698 %
|
||
|
||
||T1||/||T2|| : 0.0174
|
||
|
||
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 | 48 | | 0.005417 |
|
||
| 1 2 | 8 1 | 53 | | 0.006812 |
|
||
| 2 1 | 5 3 | 35 | | -0.010911 |
|
||
| 4 3 | 1 1 | 73 | | -0.005417 |
|
||
| 4 3 | 2 1 | 74 | | -0.006812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.480664 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.480664 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.480664 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.480664 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
Printed all single excitations greater than 0.003478
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.238277
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.240223 6.536798
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.240223
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.240133 6.534347
|
||
|
||
Converged root to diff. 0.000090 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.956497444561336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.2707 %
|
||
|
||
Double Excitation Contribution : 94.7293 %
|
||
|
||
||T1||/||T2|| : 0.2359
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.082047 |
|
||
| 6 5 | 1 2 | 97 | | -0.205232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.726841 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.243844 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.546016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.045916
|
||
|
||
Printed all double excitations greater than 0.194658
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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= 0.336792
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1796741724 4.8891829370
|
||
2 0.2509712730 6.8292757357
|
||
3 0.2689781622 7.3192681146
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -109.016956101887729
|
||
@@ 2 2 -108.945659001243598
|
||
@@ 2 3 -108.927652112099580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8587 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8050 % / 96.3363 %
|
||
|
||
||T1||/||T2|| : 0.1376
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.098870 |
|
||
| 2 1 | 2 3 | 32 | | 0.041010 |
|
||
| 2 1 | 3 3 | 33 | | 0.036021 |
|
||
| 6 5 | 1 2 | 97 | | -0.069770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.240990 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.640057 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.645819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
|
||
Printed all single excitations greater than 0.027267
|
||
|
||
|
||
Printed all double excitations greater than 0.198133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.3579 %
|
||
|
||
Double Excitation Contribution (+/-): 33.8815 % / 56.7606 %
|
||
|
||
||T1||/||T2|| : 0.3213
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | -0.294655 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.243844 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.568803 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.598637 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.339129 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.061181
|
||
|
||
|
||
Printed all double excitations greater than 0.190412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3193 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1776 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1359 % / 99.6865 %
|
||
|
||
||T1||/||T2|| : 0.0422
|
||
|
||
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 | 48 | | -0.020482 |
|
||
| 1 2 | 8 1 | 53 | | -0.010548 |
|
||
| 1 2 | 9 1 | 54 | | 0.009301 |
|
||
| 2 1 | 5 3 | 35 | | -0.021648 |
|
||
| 4 3 | 1 1 | 73 | | 0.020482 |
|
||
| 4 3 | 2 1 | 74 | | 0.010548 |
|
||
| 4 3 | 3 1 | 75 | | 0.009301 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.486917 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.486917 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.486917 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.486917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.008428
|
||
|
||
|
||
Printed all double excitations greater than 0.199822
|
||
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= 0.268978
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183138 4.983446
|
||
2 0.254988 6.938589
|
||
3 0.272463 7.414103
|
||
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= 0.272463
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.182965 4.978744
|
||
2 0.254793 6.933260
|
||
3 0.272291 7.409404
|
||
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= 0.272291
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.182974 4.978977
|
||
2 0.254801 6.933501
|
||
3 0.272299 7.409637
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.924331102289869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8396 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8268 % / 96.3336 %
|
||
|
||
||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 3 | 31 | | 0.100805 |
|
||
| 2 1 | 2 3 | 32 | | 0.041220 |
|
||
| 2 1 | 3 3 | 33 | | 0.036245 |
|
||
| 6 5 | 1 2 | 97 | | -0.065122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.240832 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.639896 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.645117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9492
|
||
|
||
|
||
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 : 6.9335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.7356 %
|
||
|
||
Double Excitation Contribution (+/-): 33.6923 % / 56.5721 %
|
||
|
||
||T1||/||T2|| : 0.3284
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | -0.300405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.244630 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.567246 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.596970 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.337950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.062404
|
||
|
||
|
||
Printed all double excitations greater than 0.190015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1793 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1355 % / 99.6852 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 48 | | -0.020654 |
|
||
| 1 2 | 8 1 | 53 | | -0.010572 |
|
||
| 1 2 | 9 1 | 54 | | 0.009323 |
|
||
| 2 1 | 5 3 | 35 | | -0.021669 |
|
||
| 4 3 | 1 1 | 73 | | 0.020654 |
|
||
| 4 3 | 2 1 | 74 | | 0.010572 |
|
||
| 4 3 | 3 1 | 75 | | 0.009323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.486708 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.486708 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.486708 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.486708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.008469
|
||
|
||
|
||
Printed all double excitations greater than 0.199821
|
||
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= 0.254801
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183833 5.002345
|
||
2 0.255791 6.960436
|
||
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= 0.255791
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183785 5.001035
|
||
2 0.255742 6.959086
|
||
|
||
Converged root to diff. 0.000050 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.940888558660191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8380 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8319 % / 96.3302 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.101325 |
|
||
| 2 1 | 2 3 | 32 | | 0.041284 |
|
||
| 2 1 | 3 3 | 33 | | 0.036310 |
|
||
| 6 5 | 1 2 | 97 | | -0.064078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.240819 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.639843 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.644981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9491
|
||
|
||
|
||
Printed all single excitations greater than 0.027114
|
||
|
||
|
||
Printed all double excitations greater than 0.198153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9591 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.8281 %
|
||
|
||
Double Excitation Contribution (+/-): 33.6454 % / 56.5266 %
|
||
|
||
||T1||/||T2|| : 0.3301
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | -0.301783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.244768 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.566857 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.596603 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.337705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
|
||
Printed all single excitations greater than 0.062700
|
||
|
||
|
||
Printed all double excitations greater than 0.189918
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.183785
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187169 5.093118
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.187169
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187014 5.088915
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.187014
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187021 5.089106
|
||
|
||
Converged root to diff. -0.000007 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -109.009609051321291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8256 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8522 % / 96.3222 %
|
||
|
||
||T1||/||T2|| : 0.1364
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.103110 |
|
||
| 2 1 | 2 3 | 32 | | 0.041495 |
|
||
| 2 1 | 3 3 | 33 | | 0.036531 |
|
||
| 6 5 | 1 2 | 97 | | -0.059729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.240650 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.639726 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.644204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9484
|
||
|
||
|
||
Printed all single excitations greater than 0.027023
|
||
|
||
|
||
Printed all double excitations greater than 0.198166
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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= 0.400297
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2319570248 6.3118717211
|
||
2 0.2729017991 7.4260357073
|
||
3 0.3201279399 8.7111243684
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.964673249491554
|
||
@@ 3 2 -108.923728475144870
|
||
@@ 3 3 -108.876502334377975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.8373 %
|
||
|
||
Double Excitation Contribution : 95.1627 %
|
||
|
||
||T1||/||T2|| : 0.2255
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.077303 |
|
||
| 7 5 | 1 2 | 97 | | -0.196742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.246885 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.727544 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.548085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.043988
|
||
|
||
Printed all double excitations greater than 0.195103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0299 %
|
||
|
||
Double Excitation Contribution : 99.9701 %
|
||
|
||
||T1||/||T2|| : 0.0173
|
||
|
||
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 | 56 | | 0.005387 |
|
||
| 1 3 | 8 1 | 61 | | 0.006720 |
|
||
| 3 1 | 5 3 | 35 | | 0.010904 |
|
||
| 3 1 | 11 3 | 41 | | -0.003474 |
|
||
| 4 2 | 1 1 | 46 | | 0.005387 |
|
||
| 4 2 | 2 1 | 47 | | 0.006720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.481700 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.481701 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.481700 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.481700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.003461
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5036 %
|
||
|
||
Double Excitation Contribution : 99.4964 %
|
||
|
||
||T1||/||T2|| : 0.0711
|
||
|
||
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 | 54 | | -0.019169 |
|
||
| 3 1 | 1 3 | 31 | | -0.035829 |
|
||
| 3 1 | 2 3 | 32 | | -0.016329 |
|
||
| 7 5 | 1 2 | 97 | | -0.051753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.434459 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.215773 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.816486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
Printed all single excitations greater than 0.014193
|
||
|
||
Printed all double excitations greater than 0.199496
|
||
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= 0.320128
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.236222 6.427935
|
||
2 0.276974 7.536844
|
||
3 0.324354 8.826124
|
||
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= 0.324354
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.236007 6.422074
|
||
2 0.276767 7.531215
|
||
3 0.324141 8.820316
|
||
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= 0.324141
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.236019 6.422397
|
||
2 0.276778 7.531501
|
||
3 0.324151 8.820610
|
||
|
||
Converged root to diff. -0.000011 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.872478805827470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.0520 %
|
||
|
||
Double Excitation Contribution : 94.9480 %
|
||
|
||
||T1||/||T2|| : 0.2307
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.079703 |
|
||
| 7 5 | 1 2 | 97 | | -0.200991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.245331 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.727194 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.547103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.044953
|
||
|
||
Printed all double excitations greater than 0.194883
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0301 %
|
||
|
||
Double Excitation Contribution : 99.9699 %
|
||
|
||
||T1||/||T2|| : 0.0174
|
||
|
||
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 | 56 | | 0.005400 |
|
||
| 1 3 | 8 1 | 61 | | 0.006780 |
|
||
| 3 1 | 5 3 | 35 | | 0.010907 |
|
||
| 4 2 | 1 1 | 46 | | 0.005400 |
|
||
| 4 2 | 2 1 | 47 | | 0.006780 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.481025 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.481025 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.481025 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.481025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
Printed all single excitations greater than 0.003471
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5361 %
|
||
|
||
Double Excitation Contribution : 99.4639 %
|
||
|
||
||T1||/||T2|| : 0.0734
|
||
|
||
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 | 54 | | -0.020118 |
|
||
| 3 1 | 1 3 | 31 | | -0.036631 |
|
||
| 3 1 | 2 3 | 32 | | -0.016436 |
|
||
| 7 5 | 1 2 | 97 | | -0.053832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.431663 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.217867 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.816890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
Printed all single excitations greater than 0.014643
|
||
|
||
Printed all double excitations greater than 0.199463
|
||
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= 0.276778
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238382 6.486711
|
||
2 0.279041 7.593098
|
||
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= 0.279041
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238272 6.483699
|
||
2 0.278935 7.590204
|
||
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= 0.278935
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238277 6.483850
|
||
2 0.278940 7.590340
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.917690387281198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.1720 %
|
||
|
||
Double Excitation Contribution : 94.8280 %
|
||
|
||
||T1||/||T2|| : 0.2335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.081000 |
|
||
| 7 5 | 1 2 | 97 | | -0.203330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.244496 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.727008 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.546515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
Printed all single excitations greater than 0.045484
|
||
|
||
Printed all double excitations greater than 0.194759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0302 %
|
||
|
||
Double Excitation Contribution : 99.9698 %
|
||
|
||
||T1||/||T2|| : 0.0174
|
||
|
||
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 | 56 | | 0.005417 |
|
||
| 1 3 | 8 1 | 61 | | 0.006812 |
|
||
| 3 1 | 5 3 | 35 | | 0.010911 |
|
||
| 4 2 | 1 1 | 46 | | 0.005417 |
|
||
| 4 2 | 2 1 | 47 | | 0.006812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.480664 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.480664 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.480664 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.480664 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
Printed all single excitations greater than 0.003478
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.238277
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.240223 6.536798
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.240223
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.240133 6.534347
|
||
|
||
Converged root to diff. 0.000090 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.956497444561336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.2707 %
|
||
|
||
Double Excitation Contribution : 94.7293 %
|
||
|
||
||T1||/||T2|| : 0.2359
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.082047 |
|
||
| 7 5 | 1 2 | 97 | | -0.205232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.243844 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.726841 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.546016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.045916
|
||
|
||
Printed all double excitations greater than 0.194658
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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= 0.336792
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1796741726 4.8891829424
|
||
2 0.2509712732 6.8292757420
|
||
3 0.2689781624 7.3192681204
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -109.016956101688010
|
||
@@ 3 2 -108.945659001012658
|
||
@@ 3 3 -108.927652111885322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8587 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8050 % / 96.3363 %
|
||
|
||
||T1||/||T2|| : 0.1376
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.098870 |
|
||
| 3 1 | 2 3 | 32 | | 0.041010 |
|
||
| 3 1 | 3 3 | 33 | | 0.036021 |
|
||
| 7 5 | 1 2 | 97 | | -0.069770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.240990 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.640057 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.645819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
|
||
Printed all single excitations greater than 0.027267
|
||
|
||
|
||
Printed all double excitations greater than 0.198133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.3579 %
|
||
|
||
Double Excitation Contribution (+/-): 33.8815 % / 56.7606 %
|
||
|
||
||T1||/||T2|| : 0.3213
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.294655 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.598637 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.243844 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.568803 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.339129 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.061181
|
||
|
||
|
||
Printed all double excitations greater than 0.190412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3193 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1776 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1359 % / 99.6865 %
|
||
|
||
||T1||/||T2|| : 0.0422
|
||
|
||
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 | 56 | | -0.020482 |
|
||
| 1 3 | 8 1 | 61 | | -0.010548 |
|
||
| 1 3 | 9 1 | 62 | | 0.009301 |
|
||
| 3 1 | 5 3 | 35 | | 0.021648 |
|
||
| 4 2 | 1 1 | 46 | | -0.020482 |
|
||
| 4 2 | 2 1 | 47 | | -0.010548 |
|
||
| 4 2 | 3 1 | 48 | | -0.009301 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.486917 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.486917 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.486917 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | -0.486917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.008428
|
||
|
||
|
||
Printed all double excitations greater than 0.199822
|
||
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= 0.268978
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183138 4.983446
|
||
2 0.254988 6.938589
|
||
3 0.272463 7.414103
|
||
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= 0.272463
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.182965 4.978744
|
||
2 0.254793 6.933260
|
||
3 0.272291 7.409404
|
||
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= 0.272291
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.182974 4.978977
|
||
2 0.254801 6.933501
|
||
3 0.272299 7.409637
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.924331102298709
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8396 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8268 % / 96.3336 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.100805 |
|
||
| 3 1 | 2 3 | 32 | | 0.041220 |
|
||
| 3 1 | 3 3 | 33 | | 0.036245 |
|
||
| 7 5 | 1 2 | 97 | | -0.065122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.240832 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.639896 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.645117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9492
|
||
|
||
|
||
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 : 6.9335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.7356 %
|
||
|
||
Double Excitation Contribution (+/-): 33.6923 % / 56.5721 %
|
||
|
||
||T1||/||T2|| : 0.3284
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.300405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.596970 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.244630 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.567246 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.337950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.062404
|
||
|
||
|
||
Printed all double excitations greater than 0.190015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1793 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1355 % / 99.6852 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 56 | | -0.020654 |
|
||
| 1 3 | 8 1 | 61 | | -0.010572 |
|
||
| 1 3 | 9 1 | 62 | | 0.009323 |
|
||
| 3 1 | 5 3 | 35 | | 0.021669 |
|
||
| 4 2 | 1 1 | 46 | | -0.020654 |
|
||
| 4 2 | 2 1 | 47 | | -0.010572 |
|
||
| 4 2 | 3 1 | 48 | | -0.009323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.486708 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.486708 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.486708 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | -0.486708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.008469
|
||
|
||
|
||
Printed all double excitations greater than 0.199821
|
||
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= 0.254801
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183833 5.002345
|
||
2 0.255791 6.960436
|
||
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= 0.255791
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183785 5.001035
|
||
2 0.255742 6.959086
|
||
|
||
Converged root to diff. 0.000050 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.940888558660220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8380 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8319 % / 96.3302 %
|
||
|
||
||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 3 | 31 | | 0.101325 |
|
||
| 3 1 | 2 3 | 32 | | 0.041284 |
|
||
| 3 1 | 3 3 | 33 | | 0.036310 |
|
||
| 7 5 | 1 2 | 97 | | -0.064078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.240819 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.639843 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.644981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9491
|
||
|
||
|
||
Printed all single excitations greater than 0.027114
|
||
|
||
|
||
Printed all double excitations greater than 0.198153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9591 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.8281 %
|
||
|
||
Double Excitation Contribution (+/-): 33.6454 % / 56.5266 %
|
||
|
||
||T1||/||T2|| : 0.3301
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.301783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.596603 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.244768 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.566857 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.337705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
|
||
Printed all single excitations greater than 0.062700
|
||
|
||
|
||
Printed all double excitations greater than 0.189918
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.183785
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187169 5.093118
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.187169
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187014 5.088915
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.187014
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187021 5.089106
|
||
|
||
Converged root to diff. -0.000007 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -109.009609051321306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8256 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8522 % / 96.3222 %
|
||
|
||
||T1||/||T2|| : 0.1364
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.103110 |
|
||
| 3 1 | 2 3 | 32 | | 0.041495 |
|
||
| 3 1 | 3 3 | 33 | | 0.036531 |
|
||
| 7 5 | 1 2 | 97 | | -0.059729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.240650 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.639726 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.644204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9484
|
||
|
||
|
||
Printed all single excitations greater than 0.027023
|
||
|
||
|
||
Printed all double excitations greater than 0.198166
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
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= 0.344373
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2148966465 5.8476352143
|
||
2 0.2612522302 7.1090348120
|
||
3 0.2783615054 7.5746018714
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.981733627722505
|
||
@@ 4 2 -108.935378044047468
|
||
@@ 4 3 -108.918268768907225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8476 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0266 %
|
||
|
||
Double Excitation Contribution : 99.9734 %
|
||
|
||
||T1||/||T2|| : 0.0163
|
||
|
||
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 | 44 | | 0.010974 |
|
||
| 2 3 | 11 1 | 50 | | -0.003494 |
|
||
| 3 2 | 5 1 | 29 | | -0.010974 |
|
||
| 3 2 | 11 1 | 35 | | 0.003494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.491869 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.491869 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.491869 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.491869 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.003260
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1406 %
|
||
|
||
Double Excitation Contribution : 98.8594 %
|
||
|
||
||T1||/||T2|| : 0.1074
|
||
|
||
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 | 40 | | -0.066356 |
|
||
| 2 3 | 2 1 | 41 | | -0.025991 |
|
||
| 2 3 | 3 1 | 42 | | -0.021636 |
|
||
| 3 2 | 1 1 | 25 | | -0.066356 |
|
||
| 3 2 | 2 1 | 26 | | -0.025991 |
|
||
| 3 2 | 3 1 | 27 | | -0.021636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.295739 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.245195 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.584320 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.245195 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.584320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
Printed all single excitations greater than 0.021360
|
||
|
||
Printed all double excitations greater than 0.198856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5251 %
|
||
|
||
Double Excitation Contribution : 99.4749 %
|
||
|
||
||T1||/||T2|| : 0.0727
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.046409 |
|
||
| 2 3 | 2 1 | 41 | | -0.016138 |
|
||
| 3 2 | 1 1 | 25 | | -0.046409 |
|
||
| 3 2 | 2 1 | 26 | | -0.016138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.625740 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.284794 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.625740 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.284794 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.014493
|
||
|
||
Printed all double excitations greater than 0.199474
|
||
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= 0.278362
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217333 5.913920
|
||
2 0.264227 7.189992
|
||
3 0.281082 7.648629
|
||
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= 0.281082
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217234 5.911246
|
||
2 0.264110 7.186808
|
||
3 0.280972 7.645630
|
||
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= 0.280972
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217238 5.911355
|
||
2 0.264115 7.186938
|
||
3 0.280976 7.645752
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.915654052782770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0266 %
|
||
|
||
Double Excitation Contribution : 99.9734 %
|
||
|
||
||T1||/||T2|| : 0.0163
|
||
|
||
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 | 44 | | 0.010986 |
|
||
| 2 3 | 11 1 | 50 | | -0.003495 |
|
||
| 3 2 | 5 1 | 29 | | -0.010986 |
|
||
| 3 2 | 11 1 | 35 | | 0.003495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.491861 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.491861 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.491861 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.491861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.003264
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2307 %
|
||
|
||
Double Excitation Contribution : 98.7693 %
|
||
|
||
||T1||/||T2|| : 0.1116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.069223 |
|
||
| 2 3 | 2 1 | 41 | | -0.026712 |
|
||
| 3 2 | 1 1 | 25 | | -0.069223 |
|
||
| 3 2 | 2 1 | 26 | | -0.026712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.292394 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.255752 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.579884 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.255752 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.579884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9486
|
||
|
||
Printed all single excitations greater than 0.022188
|
||
|
||
Printed all double excitations greater than 0.198765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5119 %
|
||
|
||
Double Excitation Contribution : 99.4881 %
|
||
|
||
||T1||/||T2|| : 0.0717
|
||
|
||
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 | 40 | | -0.045892 |
|
||
| 2 3 | 2 1 | 41 | | -0.015814 |
|
||
| 3 2 | 1 1 | 25 | | -0.045892 |
|
||
| 3 2 | 2 1 | 26 | | -0.015814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.621405 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.295485 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.621405 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.295485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.014310
|
||
|
||
Printed all double excitations greater than 0.199487
|
||
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= 0.264115
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217841 5.927750
|
||
2 0.264838 7.206604
|
||
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= 0.264838
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217815 5.927048
|
||
2 0.264807 7.205774
|
||
|
||
Converged root to diff. 0.000031 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.931822949553705
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0266 %
|
||
|
||
Double Excitation Contribution : 99.9734 %
|
||
|
||
||T1||/||T2|| : 0.0163
|
||
|
||
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 | 44 | | 0.010985 |
|
||
| 2 3 | 11 1 | 50 | | -0.003495 |
|
||
| 3 2 | 5 1 | 29 | | -0.010985 |
|
||
| 3 2 | 11 1 | 35 | | 0.003495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.491860 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.491860 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.491860 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.491860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.003263
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2533 %
|
||
|
||
Double Excitation Contribution : 98.7467 %
|
||
|
||
||T1||/||T2|| : 0.1127
|
||
|
||
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 | 40 | | -0.069920 |
|
||
| 2 3 | 2 1 | 41 | | -0.026892 |
|
||
| 3 2 | 1 1 | 25 | | -0.069920 |
|
||
| 3 2 | 2 1 | 26 | | -0.026892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.291641 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.258511 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.578677 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.258511 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.578677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9485
|
||
|
||
Printed all single excitations greater than 0.022390
|
||
|
||
Printed all double excitations greater than 0.198743
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.217815
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219453 5.971625
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.219453
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219397 5.970092
|
||
|
||
Converged root to diff. 0.000056 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.977233411894247
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0267 %
|
||
|
||
Double Excitation Contribution : 99.9733 %
|
||
|
||
||T1||/||T2|| : 0.0163
|
||
|
||
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 | 44 | | 0.010996 |
|
||
| 2 3 | 11 1 | 50 | | -0.003496 |
|
||
| 3 2 | 5 1 | 29 | | -0.010996 |
|
||
| 3 2 | 11 1 | 35 | | 0.003496 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.491855 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.491855 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.491855 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.491855 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.003266
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
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= 0.355689
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1399512935 3.8082684168
|
||
2 0.1925483265 5.2395064916
|
||
3 0.2980549278 8.1104871571
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -109.056678980806751
|
||
@@ 4 2 -109.004081947750805
|
||
@@ 4 3 -108.898575346421268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2536 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0628 % / 99.6836 %
|
||
|
||
||T1||/||T2|| : 0.0504
|
||
|
||
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 | 40 | | 0.031179 |
|
||
| 2 3 | 5 1 | 44 | | 0.010615 |
|
||
| 3 2 | 1 1 | 25 | | 0.031179 |
|
||
| 3 2 | 5 1 | 29 | | 0.010615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.477118 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.485644 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.477118 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.485644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
|
||
Printed all single excitations greater than 0.010071
|
||
|
||
|
||
Printed all double excitations greater than 0.199746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7395 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2078 % / 99.0527 %
|
||
|
||
||T1||/||T2|| : 0.0863
|
||
|
||
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 | 40 | | -0.056987 |
|
||
| 3 2 | 1 1 | 25 | | 0.056987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.456339 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.500748 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.456339 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.500748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
|
||
Printed all single excitations greater than 0.017199
|
||
|
||
|
||
Printed all double excitations greater than 0.199259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4359 %
|
||
|
||
Double Excitation Contribution (+/-): 11.7866 % / 85.7774 %
|
||
|
||
||T1||/||T2|| : 0.1580
|
||
|
||
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 | 40 | | 0.096967 |
|
||
| 2 3 | 2 1 | 41 | | 0.040328 |
|
||
| 3 2 | 1 1 | 25 | | -0.096967 |
|
||
| 3 2 | 2 1 | 26 | | -0.040328 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.356085 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.421899 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (+) 41367 | 0.225950 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.198570 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.352465 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (+) 44087 | -0.225950 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.198570 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.421899 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.352465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.031215
|
||
|
||
|
||
Printed all double excitations greater than 0.197549
|
||
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= 0.298055
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142286 3.871786
|
||
2 0.195240 5.312738
|
||
3 0.300729 8.183242
|
||
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= 0.300729
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142179 3.868888
|
||
2 0.195118 5.309431
|
||
3 0.300609 8.179981
|
||
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= 0.300609
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142184 3.869018
|
||
2 0.195123 5.309579
|
||
3 0.300614 8.180117
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.896016486420436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2515 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0627 % / 99.6858 %
|
||
|
||
||T1||/||T2|| : 0.0502
|
||
|
||
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 | 40 | | 0.031014 |
|
||
| 2 3 | 5 1 | 44 | | 0.010622 |
|
||
| 3 2 | 1 1 | 25 | | 0.031014 |
|
||
| 3 2 | 5 1 | 29 | | 0.010622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.477235 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.485544 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.477235 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.485544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
|
||
Printed all single excitations greater than 0.010031
|
||
|
||
|
||
Printed all double excitations greater than 0.199748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7351 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2029 % / 99.0619 %
|
||
|
||
||T1||/||T2|| : 0.0861
|
||
|
||
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 | 40 | | -0.056785 |
|
||
| 3 2 | 1 1 | 25 | | 0.056785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.457502 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.499926 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.457502 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.499926 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
|
||
Printed all single excitations greater than 0.017148
|
||
|
||
|
||
Printed all double excitations greater than 0.199264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1801 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5960 %
|
||
|
||
Double Excitation Contribution (+/-): 11.7677 % / 85.6363 %
|
||
|
||
||T1||/||T2|| : 0.1633
|
||
|
||
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 | 40 | | 0.100574 |
|
||
| 2 3 | 2 1 | 41 | | 0.041027 |
|
||
| 3 2 | 1 1 | 25 | | -0.100574 |
|
||
| 3 2 | 2 1 | 26 | | -0.041027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.351999 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.420965 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (+) 41367 | 0.225713 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.198758 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.354641 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (+) 44087 | -0.225713 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.198758 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.420965 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.354641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.032224
|
||
|
||
|
||
Printed all double excitations greater than 0.197387
|
||
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= 0.195123
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146179 3.977739
|
||
2 0.199701 5.434146
|
||
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= 0.199701
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146013 3.973213
|
||
2 0.199511 5.428967
|
||
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= 0.199511
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146020 3.973403
|
||
2 0.199519 5.429181
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.997111542299805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2490 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0624 % / 99.6886 %
|
||
|
||
||T1||/||T2|| : 0.0500
|
||
|
||
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 | 40 | | 0.030803 |
|
||
| 2 3 | 5 1 | 44 | | 0.010642 |
|
||
| 3 2 | 1 1 | 25 | | 0.030803 |
|
||
| 3 2 | 5 1 | 29 | | 0.010642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.477559 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.485251 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.477559 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.485251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
|
||
Printed all single excitations greater than 0.009981
|
||
|
||
|
||
Printed all double excitations greater than 0.199751
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7296 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1950 % / 99.0754 %
|
||
|
||
||T1||/||T2|| : 0.0857
|
||
|
||
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 | 40 | | -0.056514 |
|
||
| 3 2 | 1 1 | 25 | | 0.056514 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.459479 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.498522 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.459479 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.498522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
|
||
Printed all single excitations greater than 0.017083
|
||
|
||
|
||
Printed all double excitations greater than 0.199269
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.146020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147926 4.025258
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.147926
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147859 4.023436
|
||
|
||
Converged root to diff. 0.000067 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -109.048771731365960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0234 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2480 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0623 % / 99.6897 %
|
||
|
||
||T1||/||T2|| : 0.0499
|
||
|
||
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 | 40 | | 0.030716 |
|
||
| 2 3 | 5 1 | 44 | | 0.010654 |
|
||
| 3 2 | 1 1 | 25 | | 0.030716 |
|
||
| 3 2 | 5 1 | 29 | | 0.010654 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.477637 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.485179 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.477637 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.485179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
|
||
Printed all single excitations greater than 0.009961
|
||
|
||
|
||
Printed all double excitations greater than 0.199752
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
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= 0.522610
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 -0.0520744651 -1.4170182772
|
||
2 0.0710687350 1.9338786544
|
||
3 0.3064875762 8.3399511902
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.248704739353656
|
||
@@ 5 2 -109.125561539221223
|
||
@@ 5 3 -108.890142698107638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : -1.4170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2410 %
|
||
|
||
Double Excitation Contribution : 3.7590 %
|
||
|
||
||T1||/||T2|| : 5.0599
|
||
|
||
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 | 85 | | -0.684179 |
|
||
| 7 3 | 1 1 | 101 | | -0.684179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | 14125 | 0.046718 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | 0.039961 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | 16782 | 0.046718 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.039961 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.056783 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.056783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.196205
|
||
|
||
Printed all double excitations greater than 0.038776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.9339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7420 %
|
||
|
||
Double Excitation Contribution : 3.2580 %
|
||
|
||
||T1||/||T2|| : 5.4492
|
||
|
||
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 | 85 | | 0.694491 |
|
||
| 7 3 | 1 1 | 101 | | -0.694491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.073433 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.073433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.196715
|
||
|
||
Printed all double excitations greater than 0.036100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2120 %
|
||
|
||
Double Excitation Contribution : 6.7880 %
|
||
|
||
||T1||/||T2|| : 3.7056
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.942581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 2 2 2 | 56 29 | 4816 | 0.062695 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.096820 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.060984 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | -0.060984 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.058871 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.058871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
Printed all single excitations greater than 0.193093
|
||
|
||
Printed all double excitations greater than 0.052108
|
||
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= 0.306488
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.065295 1.776781
|
||
2 0.105336 2.866328
|
||
3 0.337439 9.182171
|
||
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= 0.337439
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.053118 1.445423
|
||
2 0.101424 2.759880
|
||
3 0.333325 9.070223
|
||
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= 0.333325
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.054804 1.491301
|
||
2 0.101959 2.774458
|
||
3 0.333876 9.085231
|
||
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= 0.333876
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.054580 1.485204
|
||
2 0.101888 2.772513
|
||
3 0.333804 9.083265
|
||
|
||
Converged root to diff. 0.000072 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.862826410452996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4852 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5787 %
|
||
|
||
Double Excitation Contribution : 3.4213 %
|
||
|
||
||T1||/||T2|| : 5.3130
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.228502 |
|
||
| 6 2 | 1 1 | 85 | | -0.667578 |
|
||
| 7 3 | 1 1 | 101 | | -0.667578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.060292 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.060292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.196549
|
||
|
||
Printed all double excitations greater than 0.036994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5501 %
|
||
|
||
Double Excitation Contribution : 3.4499 %
|
||
|
||
||T1||/||T2|| : 5.2902
|
||
|
||
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 | 85 | | 0.693404 |
|
||
| 7 3 | 1 1 | 101 | | -0.693404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.073509 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.073509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.196520
|
||
|
||
Printed all double excitations greater than 0.037148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7934 %
|
||
|
||
Double Excitation Contribution : 7.2066 %
|
||
|
||
||T1||/||T2|| : 3.5883
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.921980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 2 2 2 | 56 29 | 4816 | 0.058194 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.103223 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.062699 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | -0.062699 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.064797 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.064797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9383
|
||
|
||
Printed all single excitations greater than 0.192659
|
||
|
||
Printed all double excitations greater than 0.053690
|
||
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= 0.101888
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.123396 3.357782
|
||
2 0.125998 3.428576
|
||
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= 0.125998
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.118106 3.213839
|
||
2 0.123942 3.372620
|
||
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= 0.123942
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.118570 3.226467
|
||
2 0.124121 3.377501
|
||
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= 0.124121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.118535 3.225510
|
||
2 0.124106 3.377091
|
||
|
||
Converged root to diff. 0.000015 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.072524444469011
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5331 %
|
||
|
||
Double Excitation Contribution : 3.4669 %
|
||
|
||
||T1||/||T2|| : 5.2767
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.355599 |
|
||
| 6 2 | 1 1 | 85 | | -0.637887 |
|
||
| 7 3 | 1 1 | 101 | | -0.637887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.060758 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.060758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.196502
|
||
|
||
Printed all double excitations greater than 0.037239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3116 %
|
||
|
||
Double Excitation Contribution : 3.6884 %
|
||
|
||
||T1||/||T2|| : 5.1100
|
||
|
||
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 | 85 | | 0.692173 |
|
||
| 7 3 | 1 1 | 101 | | -0.692173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.073199 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.073199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.196277
|
||
|
||
Printed all double excitations greater than 0.038410
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.118535
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.119778 3.259333
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.119778
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.119502 3.251825
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.119502
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.119556 3.253280
|
||
|
||
Converged root to diff. -0.000053 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.077074432235591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5296 %
|
||
|
||
Double Excitation Contribution : 3.4704 %
|
||
|
||
||T1||/||T2|| : 5.2740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.357785 |
|
||
| 6 2 | 1 1 | 85 | | -0.637253 |
|
||
| 7 3 | 1 1 | 101 | | -0.637253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.060740 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.060740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.196499
|
||
|
||
Printed all double excitations greater than 0.037258
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
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= 0.205193
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0111546650 0.3035338752
|
||
2 0.0612893794 1.6677688516
|
||
3 0.1917404475 5.2175229847
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.185475609251682
|
||
@@ 5 2 -109.135340894832510
|
||
@@ 5 3 -109.004889826789380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.3035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3415 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1498 % / 0.5087 %
|
||
|
||
||T1||/||T2|| : 12.2822
|
||
|
||
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 | 85 | | 0.691177 |
|
||
| 7 3 | 1 1 | 101 | | 0.691177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4763 | 0.003539 |
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003830 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 29 | (-) 4774 | 0.004322 |
|
||
| 5 1 1 1 | 18 2 1 2 | 18 29 | (-) 4778 | 0.003539 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.008291 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.004776 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003266 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006704 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004354 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.008291 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006704 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.004776 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003266 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004354 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003830 |
|
||
| 1 1 5 1 | 26 1 2 2 | 169 28 | (-) 4759 | 0.004322 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003949 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.009935 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003767 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.006255 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003247 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005819 |
|
||
| 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003828 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011271 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003766 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.006255 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003247 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005819 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003766 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.004776 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004423 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.009935 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003767 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011271 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003949 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006617 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004981 |
|
||
| 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003828 |
|
||
| 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | 0.003516 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011609 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006800 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003446 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.007023 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011609 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.007023 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003333 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.005192 |
|
||
| 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003949 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003530 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003374 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003604 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.008338 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003931 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003333 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013499 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003266 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004347 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.005881 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006414 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.004383 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003404 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011742 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.004891 |
|
||
| 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | -0.005589 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006933 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003687 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011742 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.004891 |
|
||
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.005589 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.004232 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011609 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.007023 |
|
||
| 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | 0.003516 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011609 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006800 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.003446 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.007023 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.005192 |
|
||
| 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003949 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003530 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003374 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003604 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.008338 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003333 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003931 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003333 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011742 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.004891 |
|
||
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.005589 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.005881 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006414 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004383 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004347 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003404 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.006933 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | -0.003687 |
|
||
| 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | 0.005589 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013499 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003266 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.011742 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.004891 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.004232 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006617 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004981 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.004776 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.199340
|
||
|
||
|
||
Printed all double excitations greater than 0.003246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.6678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3835 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1031 % / 0.5135 %
|
||
|
||
||T1||/||T2|| : 12.6963
|
||
|
||
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 | 85 | | 0.700560 |
|
||
| 7 3 | 1 1 | 101 | | -0.700560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003290 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.007189 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005036 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003452 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.005644 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003990 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007189 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005644 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005036 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.003452 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.003990 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003290 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003341 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.004409 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.005518 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.003986 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005860 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009432 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006378 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003401 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 86 | (-) 14460 | -0.003326 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004944 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.005908 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.005394 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003398 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009210 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003657 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.005860 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003401 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.004944 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.003398 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.003657 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.005908 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.005394 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005826 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.004409 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.005518 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003986 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009210 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.003341 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009432 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006378 |
|
||
| 1 3 5 3 | 1 5 1 1 | 117 101 | (-) 17117 | 0.003326 |
|
||
| 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | 0.003447 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011398 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006622 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003388 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006910 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.003835 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003504 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003789 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (-) 31991 | 0.003403 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007162 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003651 |
|
||
| 2 2 5 1 | 4 2 2 3 | 103 32 | (-) 32027 | -0.003273 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.007137 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.012137 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.004979 |
|
||
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.003330 |
|
||
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003460 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011433 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.004789 |
|
||
| 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | -0.005509 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003513 |
|
||
| 6 4 1 3 | 12 4 1 1 | 12 76 | (-) 36952 | -0.003145 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.004076 |
|
||
| 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | -0.003447 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.011398 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.006622 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003388 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006910 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003835 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003504 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003789 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (-) 44759 | -0.003403 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.007162 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003651 |
|
||
| 3 3 5 1 | 12 2 2 3 | 111 32 | (-) 44803 | -0.003273 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003513 |
|
||
| 5 4 3 2 | 20 3 1 1 | 76 48 | (-) 46592 | 0.003145 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004979 |
|
||
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.003330 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003460 |
|
||
| 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | -0.005509 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.007137 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.012137 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011433 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004789 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004076 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.005721 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005567 |
|
||
| 7 4 2 1 | 11 8 1 3 | 35 24 | (+) 55617 | 0.003143 |
|
||
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | 0.003820 |
|
||
| 6 4 3 1 | 2 8 1 3 | 42 24 | (-) 55624 | 0.003163 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.008791 |
|
||
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005693 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.005530 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006097 |
|
||
| 8 3 1 2 | 1 1 3 1 | 17 25 | (-) 55671 | 0.003308 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.005721 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005567 |
|
||
| 8 2 1 3 | 3 1 1 1 | 3 40 | (+) 56737 | -0.003143 |
|
||
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | -0.003820 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 40 | (-) 56744 | -0.003163 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005826 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.008791 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005693 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.005530 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006097 |
|
||
| 4 2 5 3 | 1 1 1 1 | 57 40 | (-) 56791 | -0.003308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199383
|
||
|
||
|
||
Printed all double excitations greater than 0.003141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0899 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1345 % / 0.7756 %
|
||
|
||
||T1||/||T2|| : 10.4342
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.953875 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.022775 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.022775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
|
||
Printed all single excitations greater than 0.199088
|
||
|
||
|
||
Printed all double excitations greater than 0.019080
|
||
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= 0.191740
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.011177 0.304136
|
||
2 0.062129 1.690617
|
||
3 0.192165 5.229080
|
||
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= 0.192165
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.011177 0.304135
|
||
2 0.062104 1.689929
|
||
3 0.192152 5.228730
|
||
|
||
Converged root to diff. 0.000013 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -109.004477965681701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.3041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3419 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1496 % / 0.5085 %
|
||
|
||
||T1||/||T2|| : 12.2860
|
||
|
||
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 | 85 | | 0.691089 |
|
||
| 7 3 | 1 1 | 101 | | 0.691089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4763 | 0.003541 |
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003833 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 29 | (-) 4774 | 0.004326 |
|
||
| 5 1 1 1 | 18 2 1 2 | 18 29 | (-) 4778 | 0.003541 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.008306 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.004774 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003265 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006718 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004362 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.008306 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006718 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.004774 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003265 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004362 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003833 |
|
||
| 1 1 5 1 | 26 1 2 2 | 169 28 | (-) 4759 | 0.004326 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003944 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.009922 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003761 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.006236 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005821 |
|
||
| 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003831 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011258 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003764 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.006236 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005821 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003764 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.004769 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004419 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.009922 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003761 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011258 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003944 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006605 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004974 |
|
||
| 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003831 |
|
||
| 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | 0.003512 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011605 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006799 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003446 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.007021 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011605 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.007021 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003336 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.005197 |
|
||
| 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003952 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003529 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003372 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003602 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.008341 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003929 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003336 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013505 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003266 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004347 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.005871 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006406 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.004375 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003403 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011738 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.004890 |
|
||
| 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | -0.005588 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006929 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003685 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011738 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.004890 |
|
||
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.005588 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.004232 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011605 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.007021 |
|
||
| 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | 0.003512 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011605 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006799 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.003446 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.007021 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.005197 |
|
||
| 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003952 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003529 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003372 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003602 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.008341 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003336 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003929 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003336 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011738 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.004890 |
|
||
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.005588 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.005871 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006406 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004375 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004347 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003403 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.006929 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | -0.003685 |
|
||
| 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | 0.005588 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013505 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003266 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.011738 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.004890 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.004232 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006605 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004974 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.004769 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.199341
|
||
|
||
|
||
Printed all double excitations greater than 0.003245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.6899 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3831 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1028 % / 0.5142 %
|
||
|
||
||T1||/||T2|| : 12.6922
|
||
|
||
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 | 85 | | 0.700536 |
|
||
| 7 3 | 1 1 | 101 | | -0.700536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003295 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.007221 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005044 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003457 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.005663 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004008 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007221 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005663 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005044 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.003457 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.004008 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003295 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003333 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.004567 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.005607 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004062 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005814 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009438 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006378 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003399 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 86 | (-) 14460 | -0.003325 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004946 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.005907 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.005392 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003381 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009191 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003655 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.005814 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003399 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.004946 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.003381 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.003655 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.005907 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.005392 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005790 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.004567 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.005607 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004062 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009191 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.003333 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009438 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006378 |
|
||
| 1 3 5 3 | 1 5 1 1 | 117 101 | (-) 17117 | 0.003325 |
|
||
| 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | 0.003446 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011397 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006622 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003389 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006911 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.003836 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003500 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003790 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (-) 31991 | 0.003403 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007164 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003655 |
|
||
| 2 2 5 1 | 4 2 2 3 | 103 32 | (-) 32027 | -0.003275 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.007087 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.012130 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.004988 |
|
||
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.003335 |
|
||
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003461 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011432 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.004789 |
|
||
| 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | -0.005510 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003514 |
|
||
| 6 4 1 3 | 12 4 1 1 | 12 76 | (-) 36952 | -0.003144 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.004078 |
|
||
| 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | -0.003446 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.011397 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.006622 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003389 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006911 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003836 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003500 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003790 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (-) 44759 | -0.003403 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.007164 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003655 |
|
||
| 3 3 5 1 | 12 2 2 3 | 111 32 | (-) 44803 | -0.003275 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003514 |
|
||
| 5 4 3 2 | 20 3 1 1 | 76 48 | (-) 46592 | 0.003144 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004988 |
|
||
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.003335 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003461 |
|
||
| 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | -0.005510 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.007087 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.012130 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011432 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004789 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004078 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.005722 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005568 |
|
||
| 7 4 2 1 | 11 8 1 3 | 35 24 | (+) 55617 | 0.003144 |
|
||
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | 0.003821 |
|
||
| 6 4 3 1 | 2 8 1 3 | 42 24 | (-) 55624 | 0.003165 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.008788 |
|
||
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005692 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.005531 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006098 |
|
||
| 8 3 1 2 | 1 1 3 1 | 17 25 | (-) 55671 | 0.003309 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.005722 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005568 |
|
||
| 8 2 1 3 | 3 1 1 1 | 3 40 | (+) 56737 | -0.003144 |
|
||
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | -0.003821 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 40 | (-) 56744 | -0.003165 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005790 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.008788 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005692 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.005531 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006098 |
|
||
| 4 2 5 3 | 1 1 1 1 | 57 40 | (-) 56791 | -0.003309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199382
|
||
|
||
|
||
Printed all double excitations greater than 0.003142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2287 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0895 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1344 % / 0.7761 %
|
||
|
||
||T1||/||T2|| : 10.4323
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.953751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.022819 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.022819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9543
|
||
|
||
|
||
Printed all single excitations greater than 0.199087
|
||
|
||
|
||
Printed all double excitations greater than 0.019084
|
||
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= 0.062104
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.011376 0.309549
|
||
2 0.069249 1.884366
|
||
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= 0.069249
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.011359 0.309081
|
||
2 0.068905 1.875004
|
||
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= 0.068905
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.011359 0.309089
|
||
2 0.068922 1.875456
|
||
|
||
Converged root to diff. -0.000017 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.127708541009810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.3091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3457 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1480 % / 0.5063 %
|
||
|
||
||T1||/||T2|| : 12.3223
|
||
|
||
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 | 85 | | 0.690304 |
|
||
| 7 3 | 1 1 | 101 | | 0.690304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4763 | 0.003566 |
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003879 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 29 | (-) 4774 | 0.004351 |
|
||
| 5 1 1 1 | 18 2 1 2 | 18 29 | (-) 4778 | 0.003566 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.008452 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.004782 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003259 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006803 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004416 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.008452 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006803 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.004782 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003259 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004416 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003879 |
|
||
| 1 1 5 1 | 26 1 2 2 | 169 28 | (-) 4759 | 0.004351 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003914 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.009884 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003733 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.006002 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005842 |
|
||
| 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003856 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011218 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003743 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.006002 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005842 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003743 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.004722 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004392 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.009884 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003733 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011218 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003914 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006497 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004918 |
|
||
| 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003856 |
|
||
| 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | 0.003474 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011556 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006774 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003436 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.007007 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011556 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.007007 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003353 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.005239 |
|
||
| 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003979 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003510 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003337 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003582 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.008358 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003899 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003353 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013392 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003242 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004325 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.005765 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006337 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.004330 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003397 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011693 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.004880 |
|
||
| 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | -0.005579 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006898 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003677 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011693 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.004880 |
|
||
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.005579 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.004225 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011556 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.007007 |
|
||
| 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | 0.003474 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011556 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006774 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.003436 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.007007 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.005239 |
|
||
| 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003979 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003510 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003337 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003582 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.008358 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003353 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003899 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003353 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011693 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.004880 |
|
||
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.005579 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.005765 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006337 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004330 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004325 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003397 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.006898 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | -0.003677 |
|
||
| 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | 0.005579 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013392 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003242 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.011693 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.004880 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.004225 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006497 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004918 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.004722 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004392 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.199345
|
||
|
||
|
||
Printed all double excitations greater than 0.003236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3791 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1003 % / 0.5206 %
|
||
|
||
||T1||/||T2|| : 12.6516
|
||
|
||
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 | 85 | | 0.700327 |
|
||
| 7 3 | 1 1 | 101 | | -0.700327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003351 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.007492 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005113 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003498 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.005807 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004150 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007492 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005807 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005113 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.003498 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.004150 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003351 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003283 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.005841 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.006319 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004653 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005372 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009496 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006377 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003390 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 86 | (-) 14460 | -0.003310 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004954 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.005909 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.005376 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003247 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009086 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003640 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.005372 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003390 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.004954 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.003247 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.003640 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.005909 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.005376 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005456 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005841 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.006319 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004653 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009086 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.003283 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009496 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006377 |
|
||
| 1 3 5 3 | 1 5 1 1 | 117 101 | (-) 17117 | 0.003310 |
|
||
| 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | 0.003450 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011385 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006627 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003395 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006915 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.003841 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003462 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003800 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (-) 31991 | 0.003403 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007184 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003682 |
|
||
| 2 2 5 1 | 4 2 2 3 | 103 32 | (-) 32027 | -0.003282 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.006634 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.012171 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.005059 |
|
||
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.003379 |
|
||
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003465 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011416 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.004788 |
|
||
| 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | -0.005514 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003520 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.004088 |
|
||
| 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | -0.003450 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.011385 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.006627 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003395 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006915 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003841 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003462 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003800 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (-) 44759 | -0.003403 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.007184 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003682 |
|
||
| 3 3 5 1 | 12 2 2 3 | 111 32 | (-) 44803 | -0.003282 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003520 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005059 |
|
||
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.003379 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003465 |
|
||
| 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | -0.005514 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.006634 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.012171 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011416 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004788 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004088 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.005726 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005571 |
|
||
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | 0.003824 |
|
||
| 6 4 3 1 | 2 8 1 3 | 42 24 | (-) 55624 | 0.003173 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.008771 |
|
||
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005684 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.005528 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006098 |
|
||
| 8 3 1 2 | 1 1 3 1 | 17 25 | (-) 55671 | 0.003312 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.005726 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005571 |
|
||
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | -0.003824 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 40 | (-) 56744 | -0.003173 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005456 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.008771 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005684 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.005528 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006098 |
|
||
| 4 2 5 3 | 1 1 1 1 | 57 40 | (-) 56791 | -0.003312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.199378
|
||
|
||
|
||
Printed all double excitations greater than 0.003152
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.011359
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.011461 0.311876
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.011461
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.011461 0.311874
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.185169113303203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.3119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3476 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1473 % / 0.5051 %
|
||
|
||
||T1||/||T2|| : 12.3403
|
||
|
||
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 | 85 | | 0.690004 |
|
||
| 7 3 | 1 1 | 101 | | 0.690004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4763 | 0.003573 |
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003897 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 29 | (-) 4774 | 0.004355 |
|
||
| 5 1 1 1 | 18 2 1 2 | 18 29 | (-) 4778 | 0.003573 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.008504 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.004785 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003258 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006834 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004437 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.008504 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006834 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.004785 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003258 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004437 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003897 |
|
||
| 1 1 5 1 | 26 1 2 2 | 169 28 | (-) 4759 | 0.004355 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003899 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.009861 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003718 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005904 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005848 |
|
||
| 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003864 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011194 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003731 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005904 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005848 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003731 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.004700 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004378 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.009861 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003718 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011194 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003899 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006449 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004893 |
|
||
| 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003864 |
|
||
| 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | 0.003460 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011535 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006764 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003432 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.007001 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011535 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.007001 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003357 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.005252 |
|
||
| 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003987 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003502 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003324 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003575 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.008362 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003886 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003357 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013340 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004311 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.005720 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006310 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.004309 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003392 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011675 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.004876 |
|
||
| 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | -0.005575 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006884 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003672 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011675 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.004876 |
|
||
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.005575 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.004222 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011535 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.007001 |
|
||
| 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | 0.003460 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011535 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006764 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.003432 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.007001 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.005252 |
|
||
| 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003987 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003502 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003324 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003575 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.008362 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003357 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003886 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003357 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011675 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.004876 |
|
||
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.005575 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.005720 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006310 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004309 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004311 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003392 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.006884 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | -0.003672 |
|
||
| 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | 0.005575 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013340 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.011675 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.004876 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.004222 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006449 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004893 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.004700 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.199347
|
||
|
||
|
||
Printed all double excitations greater than 0.003231
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
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= 0.523107
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1050236699 2.8578394335
|
||
2 0.1998868015 5.4391965536
|
||
3 0.4547135521 12.3733851710
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.091606604334174
|
||
@@ 6 2 -108.996743472779130
|
||
@@ 6 3 -108.741916722184087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4401 %
|
||
|
||
Double Excitation Contribution : 3.5599 %
|
||
|
||
||T1||/||T2|| : 5.2048
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.976884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.056723 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.057454 |
|
||
| 5 1 2 1 | 28 25 1 1 | 76 25 | 21852 | 0.041769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.196408
|
||
|
||
Printed all double excitations greater than 0.037736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4335 %
|
||
|
||
Double Excitation Contribution : 3.5665 %
|
||
|
||
||T1||/||T2|| : 5.1999
|
||
|
||
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 | 49 | | 0.968408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.055544 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.049165 |
|
||
| 5 1 2 1 | 28 25 1 1 | 76 25 | 21852 | 0.048120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.196401
|
||
|
||
Printed all double excitations greater than 0.037770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.8692 %
|
||
|
||
Double Excitation Contribution : 65.1308 %
|
||
|
||
||T1||/||T2|| : 0.7317
|
||
|
||
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 | 17 | | -0.569296 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.251643 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.596326 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | -0.175967 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.362822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
Printed all single excitations greater than 0.118100
|
||
|
||
Printed all double excitations greater than 0.161407
|
||
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= 0.454714
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.113548 3.089805
|
||
2 0.207607 5.649282
|
||
3 0.459203 12.495541
|
||
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= 0.459203
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.113038 3.075912
|
||
2 0.207137 5.636477
|
||
3 0.458924 12.487955
|
||
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= 0.458924
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.113068 3.076731
|
||
2 0.207164 5.637231
|
||
3 0.458945 12.488540
|
||
|
||
Converged root to diff. -0.000022 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.737684851248105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2818 %
|
||
|
||
Double Excitation Contribution : 3.7182 %
|
||
|
||
||T1||/||T2|| : 5.0887
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.975992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.058119 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.062999 |
|
||
| 5 1 2 1 | 28 25 1 1 | 76 25 | 21852 | 0.041407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.196247
|
||
|
||
Printed all double excitations greater than 0.038565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3931 %
|
||
|
||
Double Excitation Contribution : 3.6069 %
|
||
|
||
||T1||/||T2|| : 5.1696
|
||
|
||
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 | 49 | | 0.967863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.055228 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.049771 |
|
||
| 5 1 2 1 | 28 25 1 1 | 76 25 | 21852 | 0.047698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.196360
|
||
|
||
Printed all double excitations greater than 0.037984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.9221 %
|
||
|
||
Double Excitation Contribution : 64.0779 %
|
||
|
||
||T1||/||T2|| : 0.7487
|
||
|
||
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 | 17 | | -0.577644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.246437 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.591111 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | -0.174229 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.362819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9517
|
||
|
||
Printed all single excitations greater than 0.119870
|
||
|
||
Printed all double excitations greater than 0.160097
|
||
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= 0.207164
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.134651 3.664029
|
||
2 0.227782 6.198257
|
||
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= 0.227782
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.133290 3.626999
|
||
2 0.226438 6.161678
|
||
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= 0.226438
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.133376 3.629340
|
||
2 0.226526 6.164087
|
||
|
||
Converged root to diff. -0.000089 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.970104230420674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8243 %
|
||
|
||
Double Excitation Contribution : 4.1757 %
|
||
|
||
||T1||/||T2|| : 4.7904
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.973319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.061396 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.076496 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.041841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.195780
|
||
|
||
Printed all double excitations greater than 0.040869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2739 %
|
||
|
||
Double Excitation Contribution : 3.7261 %
|
||
|
||
||T1||/||T2|| : 5.0830
|
||
|
||
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 | 49 | | 0.966220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.054161 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.050898 |
|
||
| 5 1 2 1 | 28 25 1 1 | 76 25 | 21852 | 0.046369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.196238
|
||
|
||
Printed all double excitations greater than 0.038606
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.133376
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.139115 3.785515
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.139115
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138787 3.776581
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.138787
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138805 3.777068
|
||
|
||
Converged root to diff. -0.000018 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.057825560825634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6897 %
|
||
|
||
Double Excitation Contribution : 4.3103 %
|
||
|
||
||T1||/||T2|| : 4.7117
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.972498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.062203 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.079987 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.043040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.195642
|
||
|
||
Printed all double excitations greater than 0.041522
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
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= 0.538003
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0742437758 2.0202759077
|
||
2 0.1692861481 4.6065104179
|
||
3 0.4780796348 13.0092086258
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.122386498486591
|
||
@@ 6 2 -109.027344126137919
|
||
@@ 6 3 -108.718550639447145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0520 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1897 % / 0.7584 %
|
||
|
||
||T1||/||T2|| : 10.2217
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.981663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.025464 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.021318 |
|
||
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | -0.020031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.199050
|
||
|
||
|
||
Printed all double excitations greater than 0.019473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6065 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0758 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1318 % / 0.7924 %
|
||
|
||
||T1||/||T2|| : 10.3538
|
||
|
||
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 | 49 | | 0.970477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.028767 |
|
||
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.027336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.199074
|
||
|
||
|
||
Printed all double excitations greater than 0.019227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.2161 %
|
||
|
||
Double Excitation Contribution (+/-): 8.1592 % / 74.6248 %
|
||
|
||
||T1||/||T2|| : 0.4560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.150432 |
|
||
| 5 2 | 2 1 | 50 | | -0.112503 |
|
||
| 6 1 | 1 2 | 17 | | -0.345319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.631740 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.219861 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.494764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9202
|
||
|
||
|
||
Printed all single excitations greater than 0.082984
|
||
|
||
|
||
Printed all double excitations greater than 0.181971
|
||
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= 0.478080
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.080395 2.187670
|
||
2 0.174843 4.757719
|
||
3 0.483219 13.149045
|
||
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= 0.483219
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.079909 2.174442
|
||
2 0.174404 4.745761
|
||
3 0.482804 13.137756
|
||
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= 0.482804
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.079947 2.175477
|
||
2 0.174438 4.746698
|
||
3 0.482843 13.138824
|
||
|
||
Converged root to diff. -0.000039 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.713787346598622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0412 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1849 % / 0.7740 %
|
||
|
||
||T1||/||T2|| : 10.1634
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.981322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.025100 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.022609 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.019630 |
|
||
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | -0.019969 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.199039
|
||
|
||
|
||
Printed all double excitations greater than 0.019584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0748 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1299 % / 0.7953 %
|
||
|
||
||T1||/||T2|| : 10.3484
|
||
|
||
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 | 49 | | 0.970049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.028606 |
|
||
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.027208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
|
||
Printed all single excitations greater than 0.199073
|
||
|
||
|
||
Printed all double excitations greater than 0.019237
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1388 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.7750 %
|
||
|
||
Double Excitation Contribution (+/-): 7.4581 % / 71.7669 %
|
||
|
||
||T1||/||T2|| : 0.5121
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.153038 |
|
||
| 5 2 | 2 1 | 50 | | -0.114436 |
|
||
| 6 1 | 1 2 | 17 | | -0.394068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.610461 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.209637 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.498486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9257
|
||
|
||
|
||
Printed all single excitations greater than 0.091159
|
||
|
||
|
||
Printed all double excitations greater than 0.178017
|
||
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= 0.174438
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.100712 2.740508
|
||
2 0.194191 5.284198
|
||
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= 0.194191
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.099740 2.714062
|
||
2 0.193236 5.258216
|
||
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= 0.193236
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.099787 2.715332
|
||
2 0.193281 5.259439
|
||
|
||
Converged root to diff. -0.000045 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -109.003349435970549
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9967 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1684 % / 0.8350 %
|
||
|
||
||T1||/||T2|| : 9.9331
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.979978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023642 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.026765 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.022343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.198994
|
||
|
||
|
||
Printed all double excitations greater than 0.020033
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0705 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1233 % / 0.8062 %
|
||
|
||
||T1||/||T2|| : 10.3238
|
||
|
||
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 | 49 | | 0.968366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.027843 |
|
||
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.026557 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.199068
|
||
|
||
|
||
Printed all double excitations greater than 0.019283
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.099787
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.104071 2.831903
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.104071
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.103891 2.827025
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.103891
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.103899 2.827229
|
||
|
||
Converged root to diff. -0.000007 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.092731508880718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9874 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1650 % / 0.8476 %
|
||
|
||
||T1||/||T2|| : 9.8873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.979664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023307 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.027505 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.022846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.198985
|
||
|
||
|
||
Printed all double excitations greater than 0.020125
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
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= 0.523107
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1050236699 2.8578394335
|
||
2 0.1998868015 5.4391965536
|
||
3 0.4547135521 12.3733851710
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.091606604334189
|
||
@@ 7 2 -108.996743472779144
|
||
@@ 7 3 -108.741916722184101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4401 %
|
||
|
||
Double Excitation Contribution : 3.5599 %
|
||
|
||
||T1||/||T2|| : 5.2048
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.976884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.056723 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.057454 |
|
||
| 5 1 3 1 | 20 25 1 1 | 76 25 | 29832 | 0.041769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.196408
|
||
|
||
Printed all double excitations greater than 0.037736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4335 %
|
||
|
||
Double Excitation Contribution : 3.5665 %
|
||
|
||
||T1||/||T2|| : 5.1999
|
||
|
||
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 | 57 | | 0.968408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.055544 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.049165 |
|
||
| 5 1 3 1 | 20 25 1 1 | 76 25 | 29832 | 0.048120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.196401
|
||
|
||
Printed all double excitations greater than 0.037770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.8692 %
|
||
|
||
Double Excitation Contribution : 65.1308 %
|
||
|
||
||T1||/||T2|| : 0.7317
|
||
|
||
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 | 17 | | -0.569296 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.596326 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.251643 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | -0.175967 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.362822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
Printed all single excitations greater than 0.118100
|
||
|
||
Printed all double excitations greater than 0.161407
|
||
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= 0.454714
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.113548 3.089805
|
||
2 0.207607 5.649282
|
||
3 0.459203 12.495541
|
||
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= 0.459203
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.113038 3.075912
|
||
2 0.207137 5.636477
|
||
3 0.458924 12.487955
|
||
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= 0.458924
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.113068 3.076731
|
||
2 0.207164 5.637231
|
||
3 0.458945 12.488540
|
||
|
||
Converged root to diff. -0.000022 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.737684851248119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2818 %
|
||
|
||
Double Excitation Contribution : 3.7182 %
|
||
|
||
||T1||/||T2|| : 5.0887
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.975992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.058119 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.062999 |
|
||
| 5 1 3 1 | 20 25 1 1 | 76 25 | 29832 | 0.041407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.196247
|
||
|
||
Printed all double excitations greater than 0.038565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3931 %
|
||
|
||
Double Excitation Contribution : 3.6069 %
|
||
|
||
||T1||/||T2|| : 5.1696
|
||
|
||
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 | 57 | | 0.967863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.055228 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.049771 |
|
||
| 5 1 3 1 | 20 25 1 1 | 76 25 | 29832 | 0.047698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.196360
|
||
|
||
Printed all double excitations greater than 0.037984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.9221 %
|
||
|
||
Double Excitation Contribution : 64.0779 %
|
||
|
||
||T1||/||T2|| : 0.7487
|
||
|
||
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 | 17 | | -0.577644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.591111 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.246437 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | -0.174229 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.362819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9517
|
||
|
||
Printed all single excitations greater than 0.119870
|
||
|
||
Printed all double excitations greater than 0.160097
|
||
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= 0.207164
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.134651 3.664029
|
||
2 0.227782 6.198257
|
||
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= 0.227782
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.133290 3.626999
|
||
2 0.226438 6.161678
|
||
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= 0.226438
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.133376 3.629340
|
||
2 0.226526 6.164087
|
||
|
||
Converged root to diff. -0.000089 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.970104230420674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8243 %
|
||
|
||
Double Excitation Contribution : 4.1757 %
|
||
|
||
||T1||/||T2|| : 4.7904
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.973319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.061396 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.076496 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.041841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.195780
|
||
|
||
Printed all double excitations greater than 0.040869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2739 %
|
||
|
||
Double Excitation Contribution : 3.7261 %
|
||
|
||
||T1||/||T2|| : 5.0830
|
||
|
||
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 | 57 | | 0.966220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.054161 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.050898 |
|
||
| 5 1 3 1 | 20 25 1 1 | 76 25 | 29832 | 0.046369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.196238
|
||
|
||
Printed all double excitations greater than 0.038606
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.133376
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.139115 3.785515
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.139115
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138787 3.776581
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.138787
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138805 3.777068
|
||
|
||
Converged root to diff. -0.000018 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.057825560825634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6897 %
|
||
|
||
Double Excitation Contribution : 4.3103 %
|
||
|
||
||T1||/||T2|| : 4.7117
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.972498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.062203 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.079987 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.043040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.195642
|
||
|
||
Printed all double excitations greater than 0.041522
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
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= 0.538003
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0742437758 2.0202759077
|
||
2 0.1692861481 4.6065104179
|
||
3 0.4780796348 13.0092086258
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.122386498486591
|
||
@@ 7 2 -109.027344126137919
|
||
@@ 7 3 -108.718550639447145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0520 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1897 % / 0.7584 %
|
||
|
||
||T1||/||T2|| : 10.2217
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.981663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.025464 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.021318 |
|
||
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | -0.020031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.199050
|
||
|
||
|
||
Printed all double excitations greater than 0.019473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6065 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0758 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1318 % / 0.7924 %
|
||
|
||
||T1||/||T2|| : 10.3538
|
||
|
||
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 | 57 | | 0.970477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.028767 |
|
||
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.027336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.199074
|
||
|
||
|
||
Printed all double excitations greater than 0.019227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.2161 %
|
||
|
||
Double Excitation Contribution (+/-): 8.1592 % / 74.6248 %
|
||
|
||
||T1||/||T2|| : 0.4560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.150432 |
|
||
| 5 3 | 2 1 | 58 | | -0.112503 |
|
||
| 7 1 | 1 2 | 17 | | -0.345319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.631740 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.219861 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.494764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9202
|
||
|
||
|
||
Printed all single excitations greater than 0.082984
|
||
|
||
|
||
Printed all double excitations greater than 0.181971
|
||
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= 0.478080
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.080395 2.187670
|
||
2 0.174843 4.757719
|
||
3 0.483219 13.149045
|
||
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= 0.483219
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.079909 2.174442
|
||
2 0.174404 4.745761
|
||
3 0.482804 13.137756
|
||
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= 0.482804
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.079947 2.175477
|
||
2 0.174438 4.746698
|
||
3 0.482843 13.138824
|
||
|
||
Converged root to diff. -0.000039 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.713787346598636
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0412 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1849 % / 0.7740 %
|
||
|
||
||T1||/||T2|| : 10.1634
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.981322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.025100 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.019630 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.022609 |
|
||
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | -0.019969 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.199039
|
||
|
||
|
||
Printed all double excitations greater than 0.019584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0748 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1299 % / 0.7953 %
|
||
|
||
||T1||/||T2|| : 10.3484
|
||
|
||
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 | 57 | | 0.970049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.028606 |
|
||
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.027208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
|
||
Printed all single excitations greater than 0.199073
|
||
|
||
|
||
Printed all double excitations greater than 0.019237
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1388 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.7750 %
|
||
|
||
Double Excitation Contribution (+/-): 7.4581 % / 71.7669 %
|
||
|
||
||T1||/||T2|| : 0.5121
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.153038 |
|
||
| 5 3 | 2 1 | 58 | | -0.114436 |
|
||
| 7 1 | 1 2 | 17 | | -0.394068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.610461 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.209637 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.498486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9257
|
||
|
||
|
||
Printed all single excitations greater than 0.091159
|
||
|
||
|
||
Printed all double excitations greater than 0.178017
|
||
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= 0.174438
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.100712 2.740508
|
||
2 0.194191 5.284198
|
||
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= 0.194191
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.099740 2.714062
|
||
2 0.193236 5.258216
|
||
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= 0.193236
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.099787 2.715332
|
||
2 0.193281 5.259439
|
||
|
||
Converged root to diff. -0.000045 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -109.003349435970549
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9967 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1684 % / 0.8350 %
|
||
|
||
||T1||/||T2|| : 9.9331
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.979978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023642 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.022343 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.026765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.198994
|
||
|
||
|
||
Printed all double excitations greater than 0.020033
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0705 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1233 % / 0.8062 %
|
||
|
||
||T1||/||T2|| : 10.3238
|
||
|
||
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 | 57 | | 0.968366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.027843 |
|
||
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.026557 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.199068
|
||
|
||
|
||
Printed all double excitations greater than 0.019283
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.099787
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.104071 2.831903
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.104071
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.103891 2.827025
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.103891
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.103899 2.827229
|
||
|
||
Converged root to diff. -0.000007 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.092731508880732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9874 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1650 % / 0.8476 %
|
||
|
||
||T1||/||T2|| : 9.8873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.979664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023307 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.022846 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.027505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.198985
|
||
|
||
|
||
Printed all double excitations greater than 0.020125
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
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= 0.670505
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0010325501 0.0280971162
|
||
2 0.0323087631 0.8791661663
|
||
3 0.6054534604 16.4752267309
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.195597724207147
|
||
@@ 8 2 -109.164321511151641
|
||
@@ 8 3 -108.591176813906245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.0281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7775 %
|
||
|
||
Double Excitation Contribution : 2.2225 %
|
||
|
||
||T1||/||T2|| : 6.6329
|
||
|
||
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 | 41 | | -0.698067 |
|
||
| 7 2 | 1 1 | 25 | | 0.698067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.006390 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.006390 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.008270 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.006104 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.007724 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.006016 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010424 |
|
||
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | -0.007204 |
|
||
| 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | -0.006140 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.011006 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.011006 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011296 |
|
||
| 1 3 5 2 | 22 11 2 1 | 165 35 | 5945 | -0.006269 |
|
||
| 1 3 5 2 | 22 12 2 1 | 165 36 | 6115 | -0.006075 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010424 |
|
||
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | 0.007204 |
|
||
| 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | 0.006140 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.011006 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.011006 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011296 |
|
||
| 6 2 2 3 | 11 3 1 1 | 95 42 | 7065 | 0.006269 |
|
||
| 7 2 3 3 | 10 4 1 1 | 110 43 | 7250 | 0.006075 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.007724 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.006016 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.008270 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.006104 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.020808 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.013082 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.020808 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013082 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | 0.007315 |
|
||
| 6 3 1 1 | 7 8 2 3 | 23 38 | 16141 | 0.006236 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.007822 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | -0.006918 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | 0.006836 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.013205 |
|
||
| 5 4 2 2 | 22 6 1 1 | 70 51 | 17670 | -0.006278 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.021546 |
|
||
| 6 1 1 3 | 4 23 2 1 | 20 76 | 20470 | 0.006278 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.021546 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.009291 |
|
||
| 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | 0.010474 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.009291 |
|
||
| 2 1 5 3 | 13 4 1 1 | 97 57 | 18381 | -0.010474 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007436 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.020808 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013082 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.020808 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.013082 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | -0.007315 |
|
||
| 7 2 1 1 | 7 8 2 3 | 23 38 | 28909 | -0.006236 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.007822 |
|
||
| 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | 0.006918 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | -0.006836 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.013205 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.021546 |
|
||
| 7 1 1 2 | 14 14 3 1 | 46 59 | 31326 | -0.006278 |
|
||
| 5 1 3 2 | 12 3 1 1 | 68 48 | 30094 | -0.006278 |
|
||
| 5 1 3 2 | 25 20 1 1 | 81 65 | 32045 | -0.010474 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.009291 |
|
||
| 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | -0.010474 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.021546 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.009291 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007436 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010424 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007204 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.020533 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.008617 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.007900 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.011006 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.012040 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008267 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.012585 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | -0.009002 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.010313 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.007839 |
|
||
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.006140 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008356 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.024624 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.006837 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011296 |
|
||
| 6 1 3 1 | 13 4 1 3 | 53 58 | 41593 | -0.006269 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.007021 |
|
||
| 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.006787 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.021233 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.006935 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.011006 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.006284 |
|
||
| 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | -0.006634 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007155 |
|
||
| 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | -0.006815 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010424 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007204 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.021233 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.006935 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.011006 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.010313 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.007839 |
|
||
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | 0.006140 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.024624 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.006837 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011296 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.020533 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.008617 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.007900 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.011006 |
|
||
| 4 2 5 2 | 5 14 1 1 | 61 95 | 44265 | -0.006269 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.007021 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.012585 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008356 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.006284 |
|
||
| 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.006787 |
|
||
| 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | 0.006634 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.012040 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008267 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | 0.009002 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007155 |
|
||
| 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | 0.006815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
Printed all single excitations greater than 0.197765
|
||
|
||
Printed all double excitations greater than 0.005963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.8792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7504 %
|
||
|
||
Double Excitation Contribution : 3.2496 %
|
||
|
||
||T1||/||T2|| : 5.4565
|
||
|
||
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 | 41 | | 0.694864 |
|
||
| 7 2 | 1 1 | 25 | | 0.694864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.072729 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.072729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.196724
|
||
|
||
Printed all double excitations greater than 0.036053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.7867 %
|
||
|
||
Double Excitation Contribution : 31.2133 %
|
||
|
||
||T1||/||T2|| : 1.4845
|
||
|
||
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 | 42 | | 0.582346 |
|
||
| 7 2 | 2 1 | 26 | | 0.582347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.223876 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.135828 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.135829 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.223876 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.226054 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.226054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
Printed all single excitations greater than 0.165875
|
||
|
||
Printed all double excitations greater than 0.111738
|
||
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= 0.605453
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.022600 0.614979
|
||
2 0.051681 1.406319
|
||
3 0.610145 16.602894
|
||
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= 0.610145
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.021206 0.577052
|
||
2 0.050425 1.372139
|
||
3 0.609823 16.594136
|
||
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= 0.609823
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.021300 0.579607
|
||
2 0.050511 1.374461
|
||
3 0.609844 16.594697
|
||
|
||
Converged root to diff. -0.000021 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.586786361875610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.5796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8630 %
|
||
|
||
Double Excitation Contribution : 2.1370 %
|
||
|
||
||T1||/||T2|| : 6.7671
|
||
|
||
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 | 41 | | -0.698193 |
|
||
| 7 2 | 1 1 | 25 | | 0.698193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.006589 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.006589 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.008817 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.006272 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.008105 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.006159 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010526 |
|
||
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | -0.007253 |
|
||
| 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | -0.006189 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.010873 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.010873 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011407 |
|
||
| 1 3 5 2 | 22 11 2 1 | 165 35 | 5945 | -0.006313 |
|
||
| 1 3 5 2 | 22 12 2 1 | 165 36 | 6115 | -0.006181 |
|
||
| 1 3 5 2 | 24 12 2 1 | 167 36 | 6117 | -0.005898 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010526 |
|
||
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | 0.007253 |
|
||
| 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | 0.006189 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.010873 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.010873 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011407 |
|
||
| 6 2 2 3 | 11 3 1 1 | 95 42 | 7065 | 0.006313 |
|
||
| 7 2 3 3 | 10 4 1 1 | 110 43 | 7250 | 0.006181 |
|
||
| 7 2 3 3 | 12 4 1 1 | 112 43 | 7252 | 0.005898 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.008105 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.006159 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.008817 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.006272 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.021007 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.013170 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.021007 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013170 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | 0.007388 |
|
||
| 6 3 1 1 | 7 8 2 3 | 23 38 | 16141 | 0.006265 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.007760 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | -0.006830 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | 0.006908 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.013365 |
|
||
| 2 3 5 1 | 13 2 1 3 | 97 32 | 15531 | -0.005960 |
|
||
| 2 3 5 1 | 12 2 2 3 | 111 32 | 15545 | 0.005960 |
|
||
| 5 4 2 2 | 1 3 1 1 | 49 48 | 17307 | 0.006333 |
|
||
| 5 4 2 2 | 22 6 1 1 | 70 51 | 17670 | -0.006283 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.021734 |
|
||
| 6 1 1 3 | 4 23 2 1 | 20 76 | 20470 | 0.006283 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.021734 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.009346 |
|
||
| 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | 0.010552 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.009346 |
|
||
| 2 1 5 3 | 13 4 1 1 | 97 57 | 18381 | -0.010552 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007497 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.021007 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013170 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.021007 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.013170 |
|
||
| 7 2 1 1 | 10 3 1 3 | 10 33 | 28326 | 0.005960 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | -0.007388 |
|
||
| 7 2 1 1 | 7 8 2 3 | 23 38 | 28909 | -0.006265 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.007760 |
|
||
| 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | 0.006830 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | -0.006908 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.013365 |
|
||
| 3 2 5 1 | 4 2 2 3 | 103 32 | 28305 | 0.005960 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.021734 |
|
||
| 7 1 1 2 | 1 11 3 1 | 33 56 | 30971 | -0.006333 |
|
||
| 7 1 1 2 | 14 14 3 1 | 46 59 | 31326 | -0.006283 |
|
||
| 5 1 3 2 | 12 3 1 1 | 68 48 | 30094 | -0.006283 |
|
||
| 5 1 3 2 | 25 20 1 1 | 81 65 | 32045 | -0.010552 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.009346 |
|
||
| 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | -0.010552 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.021734 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.009346 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007497 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010526 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007253 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.015642 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.010873 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.012350 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008325 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.013062 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | -0.009092 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.009817 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.006920 |
|
||
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.006189 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008438 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.023049 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.006458 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011407 |
|
||
| 6 1 3 1 | 13 4 1 3 | 53 58 | 41593 | -0.006313 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.007047 |
|
||
| 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.006928 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.017349 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010873 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.006359 |
|
||
| 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | -0.006661 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007348 |
|
||
| 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | -0.006846 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010526 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007253 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.017349 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010873 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.009817 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.006920 |
|
||
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | 0.006189 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.023049 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.006458 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011407 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.015642 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.010873 |
|
||
| 4 2 5 2 | 5 14 1 1 | 61 95 | 44265 | -0.006313 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.007047 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.013062 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008438 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.006359 |
|
||
| 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.006928 |
|
||
| 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | 0.006661 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.012350 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008325 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | 0.009092 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007348 |
|
||
| 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | 0.006846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
Printed all single excitations greater than 0.197851
|
||
|
||
Printed all double excitations greater than 0.005847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.3745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7784 %
|
||
|
||
Double Excitation Contribution : 3.2216 %
|
||
|
||
||T1||/||T2|| : 5.4809
|
||
|
||
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 | 41 | | 0.694821 |
|
||
| 7 2 | 1 1 | 25 | | 0.694821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.073128 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.073128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.196752
|
||
|
||
Printed all double excitations greater than 0.035898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.6896 %
|
||
|
||
Double Excitation Contribution : 31.3104 %
|
||
|
||
||T1||/||T2|| : 1.4812
|
||
|
||
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 | 42 | | 0.581742 |
|
||
| 7 2 | 2 1 | 26 | | 0.581742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.227364 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.135099 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.135099 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.227364 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.225973 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.225973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
Printed all single excitations greater than 0.165758
|
||
|
||
Printed all double excitations greater than 0.111911
|
||
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= 0.050511
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.107909 2.936367
|
||
2 0.130115 3.540597
|
||
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= 0.130115
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.100933 2.746518
|
||
2 0.123582 3.362850
|
||
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= 0.123582
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.101542 2.763105
|
||
2 0.124153 3.378362
|
||
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= 0.124153
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.101491 2.761718
|
||
2 0.124103 3.377009
|
||
|
||
Converged root to diff. 0.000050 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.072527478124698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6360 %
|
||
|
||
Double Excitation Contribution : 2.3640 %
|
||
|
||
||T1||/||T2|| : 6.4266
|
||
|
||
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 | 41 | | -0.696276 |
|
||
| 7 2 | 1 1 | 25 | | 0.696276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | 3945 | 0.007939 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | 0.008448 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | 3960 | -0.007939 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | -0.008448 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.007610 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.007610 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011206 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.006989 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009702 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.006757 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010849 |
|
||
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | -0.007404 |
|
||
| 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | -0.006370 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.022500 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.009426 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.010240 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.010404 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.016430 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.012594 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.009828 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.010404 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011752 |
|
||
| 1 3 5 2 | 22 11 2 1 | 165 35 | 5945 | -0.006456 |
|
||
| 1 3 5 2 | 22 12 2 1 | 165 36 | 6115 | -0.006547 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010849 |
|
||
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | 0.007404 |
|
||
| 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | 0.006370 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.016430 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.012594 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.009828 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.010404 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.022500 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.009426 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.010240 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.010404 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011752 |
|
||
| 6 2 2 3 | 11 3 1 1 | 95 42 | 7065 | 0.006456 |
|
||
| 7 2 3 3 | 10 4 1 1 | 110 43 | 7250 | 0.006547 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009702 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.006757 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011206 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.006989 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.021645 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.013471 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.021645 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013471 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | 0.007651 |
|
||
| 6 3 1 1 | 7 8 2 3 | 23 38 | 16141 | 0.006343 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.007302 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | -0.006263 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | 0.007125 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.013957 |
|
||
| 5 4 2 2 | 1 3 1 1 | 49 48 | 17307 | 0.009161 |
|
||
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | 0.006459 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | -0.006459 |
|
||
| 5 4 2 2 | 22 6 1 1 | 70 51 | 17670 | -0.006233 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022318 |
|
||
| 6 1 1 3 | 4 23 2 1 | 20 76 | 20470 | 0.006233 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.022318 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.009523 |
|
||
| 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | 0.010830 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.009523 |
|
||
| 2 1 5 3 | 13 4 1 1 | 97 57 | 18381 | -0.010830 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007703 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.021645 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013471 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.021645 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.013471 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | -0.007651 |
|
||
| 7 2 1 1 | 7 8 2 3 | 23 38 | 28909 | -0.006343 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.007302 |
|
||
| 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | 0.006263 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | -0.007125 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.013957 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.022318 |
|
||
| 7 1 1 2 | 1 11 3 1 | 33 56 | 30971 | -0.009161 |
|
||
| 7 1 1 2 | 14 14 3 1 | 46 59 | 31326 | -0.006233 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | -0.006459 |
|
||
| 5 1 3 2 | 12 3 1 1 | 68 48 | 30094 | -0.006233 |
|
||
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | -0.006459 |
|
||
| 5 1 3 2 | 25 20 1 1 | 81 65 | 32045 | -0.010830 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.009523 |
|
||
| 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | -0.010830 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022318 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.009523 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007703 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010849 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007404 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.010404 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013398 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008419 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014902 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | -0.009416 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.007036 |
|
||
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.006370 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008651 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.015506 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011752 |
|
||
| 6 1 3 1 | 13 4 1 3 | 53 58 | 41593 | -0.006456 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.007034 |
|
||
| 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.007393 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.008971 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010404 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.006542 |
|
||
| 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | -0.006677 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.008056 |
|
||
| 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | -0.006884 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010849 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007404 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.008971 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010404 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.007036 |
|
||
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | 0.006370 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.015506 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011752 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.010404 |
|
||
| 4 2 5 2 | 5 14 1 1 | 61 95 | 44265 | -0.006456 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.007034 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014902 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008651 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.006542 |
|
||
| 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.007393 |
|
||
| 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | 0.006677 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013398 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008419 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | 0.009416 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.008056 |
|
||
| 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | 0.006884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
Printed all single excitations greater than 0.197622
|
||
|
||
Printed all double excitations greater than 0.006150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3117 %
|
||
|
||
Double Excitation Contribution : 3.6883 %
|
||
|
||
||T1||/||T2|| : 5.1101
|
||
|
||
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 | 41 | | 0.692174 |
|
||
| 7 2 | 1 1 | 25 | | 0.692174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.073200 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.073200 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.196277
|
||
|
||
Printed all double excitations greater than 0.038410
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.101491
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.103551 2.817774
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.103551
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.103370 2.812832
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.103370
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.103385 2.813259
|
||
|
||
Converged root to diff. -0.000016 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.093244904422889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6196 %
|
||
|
||
Double Excitation Contribution : 2.3804 %
|
||
|
||
||T1||/||T2|| : 6.4039
|
||
|
||
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 | 41 | | -0.696180 |
|
||
| 7 2 | 1 1 | 25 | | 0.696180 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | 3945 | 0.008053 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | 0.008510 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | 3960 | -0.008053 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | -0.008510 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.007636 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.007636 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011268 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007005 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009741 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.006770 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010854 |
|
||
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | -0.007406 |
|
||
| 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | -0.006373 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.023014 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.009678 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.010450 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.010394 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.016828 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.012819 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.010011 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.010394 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011757 |
|
||
| 1 3 5 2 | 22 11 2 1 | 165 35 | 5945 | -0.006458 |
|
||
| 1 3 5 2 | 22 12 2 1 | 165 36 | 6115 | -0.006555 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010854 |
|
||
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | 0.007406 |
|
||
| 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | 0.006373 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.016828 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.012819 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.010011 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.010394 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.023014 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.009678 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.010450 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.010394 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011757 |
|
||
| 6 2 2 3 | 11 3 1 1 | 95 42 | 7065 | 0.006458 |
|
||
| 7 2 3 3 | 10 4 1 1 | 110 43 | 7250 | 0.006555 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009741 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.006770 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011268 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007005 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.021654 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.013476 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.021654 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013476 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | 0.007656 |
|
||
| 6 3 1 1 | 7 8 2 3 | 23 38 | 16141 | 0.006343 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.007282 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | -0.006240 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | 0.007127 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.013968 |
|
||
| 5 4 2 2 | 1 3 1 1 | 49 48 | 17307 | 0.009238 |
|
||
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | 0.006490 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | -0.006490 |
|
||
| 5 4 2 2 | 22 6 1 1 | 70 51 | 17670 | -0.006230 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022324 |
|
||
| 6 1 1 3 | 4 23 2 1 | 20 76 | 20470 | 0.006230 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.022324 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.009525 |
|
||
| 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | 0.010835 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.009525 |
|
||
| 2 1 5 3 | 13 4 1 1 | 97 57 | 18381 | -0.010835 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007704 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.021654 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013476 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.021654 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.013476 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | -0.007656 |
|
||
| 7 2 1 1 | 7 8 2 3 | 23 38 | 28909 | -0.006343 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.007282 |
|
||
| 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | 0.006240 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | -0.007127 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.013968 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.022324 |
|
||
| 7 1 1 2 | 1 11 3 1 | 33 56 | 30971 | -0.009238 |
|
||
| 7 1 1 2 | 14 14 3 1 | 46 59 | 31326 | -0.006230 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | -0.006490 |
|
||
| 5 1 3 2 | 12 3 1 1 | 68 48 | 30094 | -0.006230 |
|
||
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | -0.006490 |
|
||
| 5 1 3 2 | 25 20 1 1 | 81 65 | 32045 | -0.010835 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.009525 |
|
||
| 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | -0.010835 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022324 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.009525 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007704 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010854 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007406 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.010394 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013418 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008417 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014944 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | -0.009422 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.006956 |
|
||
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.006373 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008652 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.015307 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011757 |
|
||
| 6 1 3 1 | 13 4 1 3 | 53 58 | 41593 | -0.006458 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.007029 |
|
||
| 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.007401 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.009202 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010394 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.006542 |
|
||
| 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | -0.006674 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.008072 |
|
||
| 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | -0.006882 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010854 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007406 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.009202 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010394 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.006956 |
|
||
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | 0.006373 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.015307 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011757 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.010394 |
|
||
| 4 2 5 2 | 5 14 1 1 | 61 95 | 44265 | -0.006458 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.007029 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014944 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008652 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.006542 |
|
||
| 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.007401 |
|
||
| 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | 0.006674 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013418 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008417 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | 0.009422 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.008072 |
|
||
| 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | 0.006882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
Printed all single excitations greater than 0.197605
|
||
|
||
Printed all double excitations greater than 0.006171
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
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= 0.674480
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0065521438 0.1782929015
|
||
2 0.0395503235 1.0762190479
|
||
3 0.5887084462 16.0195717164
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.190078130488089
|
||
@@ 8 2 -109.157079950775056
|
||
@@ 8 3 -108.607921828086717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.1783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3793 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1247 % / 0.4960 %
|
||
|
||
||T1||/||T2|| : 12.6536
|
||
|
||
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 | 41 | | 0.701741 |
|
||
| 7 2 | 1 1 | 25 | | 0.701741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | 0.005128 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.004476 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | 0.005128 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.004476 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.004545 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.004545 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005060 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003510 |
|
||
| 5 3 1 2 | 10 13 1 1 | 10 37 | (-) 6130 | -0.003251 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.006268 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008155 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.006268 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003853 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003684 |
|
||
| 6 2 2 3 | 11 4 1 1 | 95 43 | (-) 7235 | -0.003251 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005060 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003510 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011292 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006832 |
|
||
| 6 3 1 1 | 6 2 2 2 | 22 17 | (-) 13746 | 0.003359 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006519 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003324 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003765 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003701 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003686 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (-) 15501 | 0.003357 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.006960 |
|
||
| 2 3 5 1 | 13 2 1 3 | 97 32 | (-) 15531 | -0.003208 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003384 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.010391 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.011488 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.004354 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | 0.003443 |
|
||
| 5 4 2 2 | 22 6 1 1 | 70 51 | (-) 17670 | 0.003177 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.003930 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.005482 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003400 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011361 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.004762 |
|
||
| 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.005439 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.003959 |
|
||
| 7 2 1 1 | 14 2 1 2 | 14 17 | (-) 26506 | 0.003359 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006519 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003324 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011292 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006832 |
|
||
| 7 2 1 1 | 10 3 1 3 | 10 33 | (-) 28326 | -0.003208 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003765 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003701 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003686 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (-) 28269 | 0.003357 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.006960 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003384 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011361 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.004354 |
|
||
| 7 1 1 2 | 14 14 3 1 | 46 59 | (-) 31326 | -0.003177 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003400 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | -0.003443 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.004762 |
|
||
| 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.005439 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.010391 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.011488 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.003930 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | 0.005482 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | -0.003959 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005627 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005471 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003768 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.003737 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005789 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.003658 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.006793 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004837 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004230 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.003283 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004276 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.009113 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.006012 |
|
||
| 6 1 3 1 | 13 4 1 3 | 53 58 | (-) 41593 | 0.003263 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003706 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.012202 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.003589 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003381 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | 0.003991 |
|
||
| 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003563 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005627 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005471 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003768 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.012202 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.003589 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.004230 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.003283 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.009113 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.006012 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008155 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.003737 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003853 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003684 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005789 |
|
||
| 4 2 5 2 | 5 14 1 1 | 61 95 | (-) 44265 | -0.003263 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003706 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.006793 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004276 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003381 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003658 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004837 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | 0.003991 |
|
||
| 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.199378
|
||
|
||
|
||
Printed all double excitations greater than 0.003151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.0762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9647 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1380 % / 0.8973 %
|
||
|
||
||T1||/||T2|| : 9.7769
|
||
|
||
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 | 41 | | -0.701511 |
|
||
| 7 2 | 1 1 | 25 | | 0.701511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.038337 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.038337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.198962
|
||
|
||
|
||
Printed all double excitations greater than 0.020350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.5483 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8565 % / 93.5952 %
|
||
|
||
||T1||/||T2|| : 0.2424
|
||
|
||
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 | 42 | | -0.132105 |
|
||
| 7 2 | 2 1 | 26 | | -0.132105 |
|
||
| 8 1 | 1 3 | 17 | | -0.127854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.659826 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.659826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
|
||
Printed all single excitations greater than 0.047110
|
||
|
||
|
||
Printed all double excitations greater than 0.194373
|
||
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= 0.588708
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.022766 0.619494
|
||
2 0.055164 1.501090
|
||
3 0.595778 16.211932
|
||
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= 0.595778
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.021606 0.587934
|
||
2 0.054036 1.470404
|
||
3 0.595224 16.196864
|
||
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= 0.595224
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.021692 0.590276
|
||
2 0.054121 1.472699
|
||
3 0.595266 16.198013
|
||
|
||
Converged root to diff. -0.000042 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.601364234211459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.5903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3877 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1185 % / 0.4939 %
|
||
|
||
||T1||/||T2|| : 12.7400
|
||
|
||
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 | 41 | | 0.701496 |
|
||
| 7 2 | 1 1 | 25 | | 0.701496 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | 0.005660 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.004782 |
|
||
| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.003169 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | 0.005660 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.004782 |
|
||
| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.003169 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.004667 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.003223 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.004667 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.003223 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005190 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003552 |
|
||
| 5 3 1 2 | 10 13 1 1 | 10 37 | (-) 6130 | -0.003265 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.007653 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.003564 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007556 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.007653 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003643 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003509 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.003564 |
|
||
| 6 2 2 3 | 11 4 1 1 | 95 43 | (-) 7235 | -0.003265 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005190 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003552 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011342 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006858 |
|
||
| 6 3 1 1 | 6 2 2 2 | 22 17 | (-) 13746 | 0.003390 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006553 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003343 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003787 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003658 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003716 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (-) 15501 | 0.003374 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.007020 |
|
||
| 2 3 5 1 | 13 2 1 3 | 97 32 | (-) 15531 | -0.003225 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003466 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.009571 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.011701 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.004521 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | 0.003465 |
|
||
| 5 4 2 2 | 22 6 1 1 | 70 51 | (-) 17670 | 0.003173 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.003667 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.005502 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003420 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011402 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.004774 |
|
||
| 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.005462 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.003995 |
|
||
| 7 2 1 1 | 14 2 1 2 | 14 17 | (-) 26506 | 0.003390 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006553 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003343 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011342 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006858 |
|
||
| 7 2 1 1 | 10 3 1 3 | 10 33 | (-) 28326 | -0.003225 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003787 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003658 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003716 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (-) 28269 | 0.003374 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.007020 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003466 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011402 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.004521 |
|
||
| 7 1 1 2 | 14 14 3 1 | 46 59 | (-) 31326 | -0.003173 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003420 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | -0.003465 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.004774 |
|
||
| 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.005462 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.009571 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.011701 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.003667 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | 0.005502 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | -0.003995 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005660 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005505 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003785 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005757 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.003726 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.006884 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004870 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004044 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004269 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.008282 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.006044 |
|
||
| 6 1 3 1 | 13 4 1 3 | 53 58 | (-) 41593 | 0.003277 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003701 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.010762 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003398 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | 0.004040 |
|
||
| 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003565 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005660 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005505 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003785 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.010762 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.004044 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.008282 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.006044 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007556 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003643 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003509 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005757 |
|
||
| 4 2 5 2 | 5 14 1 1 | 61 95 | (-) 44265 | -0.003277 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003701 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.006884 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004269 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003398 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003726 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004870 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | 0.004040 |
|
||
| 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.199387
|
||
|
||
|
||
Printed all double excitations greater than 0.003130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9668 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1319 % / 0.9013 %
|
||
|
||
||T1||/||T2|| : 9.7873
|
||
|
||
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 | 41 | | -0.701284 |
|
||
| 7 2 | 1 1 | 25 | | 0.701284 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.038213 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.038213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.198964
|
||
|
||
|
||
Printed all double excitations greater than 0.020329
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.7752 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8565 % / 93.3683 %
|
||
|
||
||T1||/||T2|| : 0.2476
|
||
|
||
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 | 42 | | -0.135107 |
|
||
| 7 2 | 2 1 | 26 | | -0.135107 |
|
||
| 8 1 | 1 3 | 17 | | -0.130032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.658368 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.658368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
|
||
Printed all single excitations greater than 0.048063
|
||
|
||
|
||
Printed all double excitations greater than 0.194139
|
||
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= 0.054121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.069641 1.895020
|
||
2 0.102151 2.779660
|
||
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= 0.102151
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.067218 1.829091
|
||
2 0.099644 2.711465
|
||
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= 0.099644
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.067345 1.832556
|
||
2 0.099775 2.715027
|
||
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= 0.099775
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.067339 1.832376
|
||
2 0.099769 2.714841
|
||
|
||
Converged root to diff. 0.000007 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.096861701707681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3800 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1009 % / 0.5190 %
|
||
|
||
||T1||/||T2|| : 12.6610
|
||
|
||
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 | 41 | | 0.700381 |
|
||
| 7 2 | 1 1 | 25 | | 0.700381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | 0.007428 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.005773 |
|
||
| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.004115 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | 0.007428 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.005773 |
|
||
| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.004115 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | -0.003338 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.005098 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.003488 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | -0.003338 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.005098 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.003488 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005514 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003654 |
|
||
| 5 3 1 2 | 10 13 1 1 | 10 37 | (-) 6130 | -0.003243 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.011609 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.005265 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.005441 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005542 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.011609 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005265 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005441 |
|
||
| 6 2 2 3 | 11 4 1 1 | 95 43 | (-) 7235 | -0.003243 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005514 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003654 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011390 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006915 |
|
||
| 6 3 1 1 | 6 2 2 2 | 22 17 | (-) 13746 | 0.003450 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006627 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003394 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003840 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003472 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003798 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (-) 15501 | 0.003403 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.007179 |
|
||
| 2 3 5 1 | 13 2 1 3 | 97 32 | (-) 15531 | -0.003280 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003675 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.006747 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.012167 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.005044 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003368 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | 0.003519 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.005529 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003464 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011422 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.004788 |
|
||
| 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.005514 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.004086 |
|
||
| 7 2 1 1 | 14 2 1 2 | 14 17 | (-) 26506 | 0.003450 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006627 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003394 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011390 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006915 |
|
||
| 7 2 1 1 | 10 3 1 3 | 10 33 | (-) 28326 | -0.003280 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003840 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003472 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003798 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (-) 28269 | 0.003403 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.007179 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003675 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011422 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.005044 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003368 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003464 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | -0.003519 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.004788 |
|
||
| 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.005514 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.006747 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.012167 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | 0.005529 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | -0.004086 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005725 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005571 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003823 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005686 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.003852 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.007009 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004952 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.003282 |
|
||
| 7 1 2 1 | 14 3 1 3 | 38 57 | (-) 41506 | -0.003171 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004181 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.005480 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.006098 |
|
||
| 6 1 3 1 | 13 4 1 3 | 53 58 | (-) 41593 | 0.003312 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003644 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.006289 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003394 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | 0.004116 |
|
||
| 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003533 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005725 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005571 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003823 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.006289 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.003282 |
|
||
| 6 2 3 2 | 6 13 1 1 | 46 94 | (-) 44178 | 0.003171 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.005480 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.006098 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005542 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005686 |
|
||
| 4 2 5 2 | 5 14 1 1 | 61 95 | (-) 44265 | -0.003312 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003644 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.007009 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004181 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003394 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003852 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004952 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | 0.004116 |
|
||
| 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003533 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.199379
|
||
|
||
|
||
Printed all double excitations greater than 0.003150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9531 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1149 % / 0.9320 %
|
||
|
||
||T1||/||T2|| : 9.7220
|
||
|
||
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 | 41 | | -0.700272 |
|
||
| 7 2 | 1 1 | 25 | | 0.700272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.036993 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.036993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198950
|
||
|
||
|
||
Printed all double excitations greater than 0.020464
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.067339
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.068994 1.877433
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.068994
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.068915 1.875262
|
||
|
||
Converged root to diff. 0.000080 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.127715649598557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3790 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1004 % / 0.5207 %
|
||
|
||
||T1||/||T2|| : 12.6501
|
||
|
||
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 | 41 | | 0.700327 |
|
||
| 7 2 | 1 1 | 25 | | 0.700327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | 0.007494 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.005812 |
|
||
| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.004152 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | 0.007494 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.005812 |
|
||
| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.004152 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | -0.003350 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.005113 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.003499 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | -0.003350 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.005113 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.003499 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005520 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003656 |
|
||
| 5 3 1 2 | 10 13 1 1 | 10 37 | (-) 6130 | -0.003238 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.003194 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.011741 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.005348 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.005509 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005466 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.011741 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005348 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005509 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.003194 |
|
||
| 6 2 2 3 | 11 4 1 1 | 95 43 | (-) 7235 | -0.003238 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005520 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003656 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011387 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006916 |
|
||
| 6 3 1 1 | 6 2 2 2 | 22 17 | (-) 13746 | 0.003451 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006628 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003395 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003842 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003466 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003800 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (-) 15501 | 0.003403 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.007184 |
|
||
| 2 3 5 1 | 13 2 1 3 | 97 32 | (-) 15531 | -0.003283 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003680 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.006637 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.012165 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.005063 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003376 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | 0.003520 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.005529 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003465 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011418 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.004788 |
|
||
| 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.005515 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.004089 |
|
||
| 7 2 1 1 | 14 2 1 2 | 14 17 | (-) 26506 | 0.003451 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006628 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003395 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011387 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006916 |
|
||
| 7 2 1 1 | 10 3 1 3 | 10 33 | (-) 28326 | -0.003283 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003842 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003466 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003800 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (-) 28269 | 0.003403 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.007184 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003680 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011418 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.005063 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003376 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003465 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | -0.003520 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.004788 |
|
||
| 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.005515 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.006637 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.012165 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | 0.005529 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | -0.004089 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005726 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005571 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003824 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005685 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.003853 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.007006 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004955 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.003244 |
|
||
| 7 1 2 1 | 14 3 1 3 | 38 57 | (-) 41506 | -0.003174 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004176 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.005377 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.006099 |
|
||
| 6 1 3 1 | 13 4 1 3 | 53 58 | (-) 41593 | 0.003313 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003640 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.006113 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003390 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | 0.004114 |
|
||
| 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003530 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005726 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005571 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003824 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.006113 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.003244 |
|
||
| 6 2 3 2 | 6 13 1 1 | 46 94 | (-) 44178 | 0.003174 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.005377 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.006099 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005466 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005685 |
|
||
| 4 2 5 2 | 5 14 1 1 | 61 95 | (-) 44265 | -0.003313 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003640 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.007006 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004176 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003390 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003853 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004955 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | 0.004114 |
|
||
| 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.199378
|
||
|
||
|
||
Printed all double excitations greater than 0.003152
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.4858660686
|
||
Total MP2 energy: -109.3049276158
|
||
Total CC2 energy: -109.3916184704
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5414751 | 14.73429 | 118840.057 | 79.57 |
|
||
| ^1Ag | 2 | 0.5503877 | 14.97681 | 120796.138 | 86.46 |
|
||
| ^1Ag | 3 | 0.5881435 | 16.00420 | 129082.583 | 57.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5004631 | 13.61829 | 109838.953 | 93.68 |
|
||
| ^3Ag | 2 | 0.5405066 | 14.70793 | 118627.476 | 96.01 |
|
||
| ^3Ag | 3 | 0.6101230 | 16.60229 | 133906.509 | 86.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4441302 | 12.08540 | 97475.311 | 70.11 |
|
||
| ^1B3u | 2 | 0.5893112 | 16.03597 | 129338.861 | 93.18 |
|
||
| ^1B3u | 3 | 0.6342726 | 17.25943 | 139206.733 | 87.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4071873 | 11.08013 | 89367.287 | 92.46 |
|
||
| ^3B3u | 2 | 0.5739114 | 15.61692 | 125958.998 | 97.76 |
|
||
| ^3B3u | 3 | 0.6186665 | 16.83477 | 135781.596 | 93.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4441302 | 12.08540 | 97475.316 | 70.11 |
|
||
| ^1B2u | 2 | 0.5893113 | 16.03597 | 129338.869 | 93.18 |
|
||
| ^1B2u | 3 | 0.6342723 | 17.25943 | 139206.679 | 87.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4071856 | 11.08008 | 89366.898 | 92.46 |
|
||
| ^3B2u | 2 | 0.5739114 | 15.61692 | 125958.984 | 97.76 |
|
||
| ^3B2u | 3 | 0.6186669 | 16.83478 | 135781.684 | 93.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6073634 | 16.52720 | 133300.862 | 50.58 |
|
||
| ^1B1g | 2 | 0.6160613 | 16.76388 | 135209.824 | 51.32 |
|
||
| ^1B1g | 3 | 0.7419814 | 20.19034 | 162846.085 | 0.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6147286 | 16.72762 | 134917.329 | 82.55 |
|
||
| ^3B1g | 2 | 0.6150870 | 16.73737 | 134996.000 | 79.89 |
|
||
| ^3B1g | 3 | 0.7425115 | 20.20477 | 162962.439 | 0.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3172913 | 8.63394 | 69637.393 | 96.19 |
|
||
| ^1B1u | 2 | 0.3490478 | 9.49807 | 76607.127 | 94.62 |
|
||
| ^1B1u | 3 | 0.4088468 | 11.12529 | 89731.490 | 92.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1862648 | 5.06852 | 40880.400 | 99.13 |
|
||
| ^3B1u | 2 | 0.2388869 | 6.50044 | 52429.607 | 99.09 |
|
||
| ^3B1u | 3 | 0.3168168 | 8.62102 | 69533.244 | 98.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2697304 | 7.33974 | 59198.969 | 92.90 |
|
||
| ^1B2g | 2 | 0.4026606 | 10.95695 | 88373.792 | 96.53 |
|
||
| ^1B2g | 3 | 0.6073178 | 16.52596 | 133290.842 | 78.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2359408 | 6.42028 | 51783.019 | 98.04 |
|
||
| ^3B2g | 2 | 0.3615073 | 9.83711 | 79341.670 | 98.98 |
|
||
| ^3B2g | 3 | 0.6022469 | 16.38797 | 132177.919 | 94.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2697304 | 7.33974 | 59198.969 | 92.90 |
|
||
| ^1B3g | 2 | 0.4026606 | 10.95695 | 88373.792 | 96.53 |
|
||
| ^1B3g | 3 | 0.6073178 | 16.52596 | 133290.842 | 78.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2359408 | 6.42028 | 51783.019 | 98.04 |
|
||
| ^3B3g | 2 | 0.3615073 | 9.83711 | 79341.670 | 98.98 |
|
||
| ^3B3g | 3 | 0.6022469 | 16.38797 | 132177.919 | 94.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2839576 | 7.72688 | 62321.495 | 96.84 |
|
||
| ^1Au | 2 | 0.3172915 | 8.63394 | 69637.444 | 96.19 |
|
||
| ^1Au | 3 | 0.7554787 | 20.55762 | 165808.409 | 89.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2388846 | 6.50038 | 52429.104 | 99.09 |
|
||
| ^3Au | 2 | 0.2803328 | 7.62824 | 61525.935 | 98.81 |
|
||
| ^3Au | 3 | 0.7543348 | 20.52649 | 165557.352 | 97.10 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8501433244
|
||
2 ^1Ag -108.8412307656
|
||
3 ^1Ag -108.8034749432
|
||
1 ^3Ag -108.8911553733
|
||
2 ^3Ag -108.8511119136
|
||
3 ^3Ag -108.7814955193
|
||
1 ^1B3u -108.9474882706
|
||
2 ^1B3u -108.8023072531
|
||
3 ^1B3u -108.7573459186
|
||
1 ^3B3u -108.9844311468
|
||
2 ^3B3u -108.8177070409
|
||
3 ^3B3u -108.7729519910
|
||
1 ^1B2u -108.9474882487
|
||
2 ^1B2u -108.8023072166
|
||
3 ^1B2u -108.7573461658
|
||
1 ^3B2u -108.9844329186
|
||
2 ^3B2u -108.8177071067
|
||
3 ^3B2u -108.7729515900
|
||
1 ^1B1g -108.7842550460
|
||
2 ^1B1g -108.7755571773
|
||
3 ^1B1g -108.6496371070
|
||
1 ^3B1g -108.7768898822
|
||
2 ^3B1g -108.7765314300
|
||
3 ^3B1g -108.6491069568
|
||
1 ^1B1u -109.0743271605
|
||
2 ^1B1u -109.0425707132
|
||
3 ^1B1u -108.9827717168
|
||
1 ^3B1u -109.2053536597
|
||
2 ^3B1u -109.1527316009
|
||
3 ^3B1u -109.0748016961
|
||
1 ^1B2g -109.1218881164
|
||
2 ^1B2g -108.9889578415
|
||
3 ^1B2g -108.7843007044
|
||
1 ^3B2g -109.1556776713
|
||
2 ^3B2g -109.0301112203
|
||
3 ^3B2g -108.7893715528
|
||
1 ^1B3g -109.1218881164
|
||
2 ^1B3g -108.9889578415
|
||
3 ^1B3g -108.7843007044
|
||
1 ^3B3g -109.1556776713
|
||
2 ^3B3g -109.0301112203
|
||
3 ^3B3g -108.7893715528
|
||
1 ^1Au -109.1076608433
|
||
2 ^1Au -109.0743269270
|
||
3 ^1Au -108.6361397625
|
||
1 ^3Au -109.1527338937
|
||
2 ^3Au -109.1112856822
|
||
3 ^3Au -108.6372836624
|
||
|
||
|
||
Total SCF energy: -108.4858660686
|
||
Total RSTAR energy: -109.3916184704
|
||
Total CCSD energy: -109.1136912125
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.1998232 | 5.43747 | 43856.117 | 1.15 |
|
||
| ^1Ag | 2 | 0.2669995 | 7.26543 | 58599.619 | 0.04 |
|
||
| ^1Ag | 3 | 0.3260116 | 8.87123 | 71551.276 | 6.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.3467167 | 9.43464 | 76095.522 | 3.71 |
|
||
| ^3Ag | 2 | 0.3933594 | 10.70385 | 86332.399 | 5.79 |
|
||
| ^3Ag | 3 | 0.4989540 | 13.57723 | 109507.754 | 95.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3143102 | 8.55281 | 68983.110 | 11.03 |
|
||
| ^1B3u | 2 | 0.3460832 | 9.41740 | 75956.479 | 0.03 |
|
||
| ^1B3u | 3 | 0.4002972 | 10.89264 | 87855.089 | 4.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2658852 | 7.23510 | 58355.055 | 2.01 |
|
||
| ^3B3u | 2 | 0.3310309 | 9.00781 | 72652.879 | 31.41 |
|
||
| ^3B3u | 3 | 0.3367918 | 9.16457 | 73917.257 | 0.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3143102 | 8.55282 | 68983.114 | 11.03 |
|
||
| ^1B2u | 2 | 0.3460831 | 9.41740 | 75956.469 | 0.03 |
|
||
| ^1B2u | 3 | 0.4002971 | 10.89264 | 87855.069 | 4.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2658852 | 7.23510 | 58355.055 | 2.01 |
|
||
| ^3B2u | 2 | 0.3310309 | 9.00781 | 72652.878 | 31.41 |
|
||
| ^3B2u | 3 | 0.3367918 | 9.16457 | 73917.257 | 0.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.2669995 | 7.26542 | 58599.606 | 0.03 |
|
||
| ^1B1g | 2 | 0.3260111 | 8.87121 | 71551.160 | 3.45 |
|
||
| ^1B1g | 3 | 0.3443729 | 9.37086 | 75581.108 | 0.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.2016133 | 5.48618 | 44248.997 | 0.22 |
|
||
| ^3B1g | 2 | 0.2632475 | 7.16333 | 57776.140 | 0.77 |
|
||
| ^3B1g | 3 | 0.3556891 | 9.67879 | 78064.731 | 7.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.1713822 | 4.66355 | 37614.055 | 93.98 |
|
||
| ^1B1u | 2 | 0.2385345 | 6.49086 | 52352.281 | 94.46 |
|
||
| ^1B1u | 3 | 0.5226101 | 14.22094 | 114699.649 | 91.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | -0.0090622 | -0.24659 | -1988.913 | 99.44 |
|
||
| ^3B1u | 2 | 0.0812670 | 2.21139 | 17836.037 | 99.27 |
|
||
| ^3B1u | 3 | 0.2051931 | 5.58359 | 45034.684 | 99.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1662199 | 4.52307 | 36481.048 | 94.52 |
|
||
| ^1B2g | 2 | 0.2628162 | 7.15159 | 57681.490 | 95.57 |
|
||
| ^1B2g | 3 | 0.5231070 | 14.23446 | 114808.706 | 56.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1187058 | 3.23015 | 26052.918 | 98.89 |
|
||
| ^3B2g | 2 | 0.2151252 | 5.85385 | 47214.520 | 99.01 |
|
||
| ^3B2g | 3 | 0.5380031 | 14.63981 | 118078.021 | 91.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1662199 | 4.52307 | 36481.048 | 94.52 |
|
||
| ^1B3g | 2 | 0.2628162 | 7.15159 | 57681.490 | 95.57 |
|
||
| ^1B3g | 3 | 0.5231070 | 14.23446 | 114808.706 | 56.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1187058 | 3.23015 | 26052.918 | 98.89 |
|
||
| ^3B3g | 2 | 0.2151252 | 5.85385 | 47214.520 | 99.01 |
|
||
| ^3B3g | 3 | 0.5380031 | 14.63981 | 118078.021 | 91.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1472179 | 4.00600 | 32310.594 | 95.87 |
|
||
| ^1Au | 2 | 0.1713827 | 4.66356 | 37614.152 | 93.98 |
|
||
| ^1Au | 3 | 0.6705050 | 18.24537 | 147158.829 | 77.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.0812673 | 2.21140 | 17836.107 | 99.27 |
|
||
| ^3Au | 2 | 0.1239771 | 3.37359 | 27209.835 | 98.82 |
|
||
| ^3Au | 3 | 0.6744795 | 18.35352 | 148031.146 | 91.48 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.9138680365
|
||
2 ^1Ag -108.8466916989
|
||
3 ^1Ag -108.7876796095
|
||
1 ^3Ag -108.7669745001
|
||
2 ^3Ag -108.7203318550
|
||
3 ^3Ag -108.6147371690
|
||
1 ^1B3u -108.7993810351
|
||
2 ^1B3u -108.7676080268
|
||
3 ^1B3u -108.7133939700
|
||
1 ^3B3u -108.8478060176
|
||
2 ^3B3u -108.7826603337
|
||
3 ^3B3u -108.7768994034
|
||
1 ^1B2u -108.7993810142
|
||
2 ^1B2u -108.7676080718
|
||
3 ^1B2u -108.7133940627
|
||
1 ^3B2u -108.8478060176
|
||
2 ^3B2u -108.7826603386
|
||
3 ^3B2u -108.7768994072
|
||
1 ^1B1g -108.8466917615
|
||
2 ^1B1g -108.7876801352
|
||
3 ^1B1g -108.7693183409
|
||
1 ^3B1g -108.9120779473
|
||
2 ^3B1g -108.8504437484
|
||
3 ^3B1g -108.7580021251
|
||
1 ^1B1u -108.9423089643
|
||
2 ^1B1u -108.8751566677
|
||
3 ^1B1u -108.5910811514
|
||
1 ^3B1u -109.1227533659
|
||
2 ^3B1u -109.0324242492
|
||
3 ^3B1u -108.9084980942
|
||
1 ^1B2g -108.9474713264
|
||
2 ^1B2g -108.8508750057
|
||
3 ^1B2g -108.5905842533
|
||
1 ^3B2g -108.9949853827
|
||
2 ^3B2g -108.8985660278
|
||
3 ^3B2g -108.5756881596
|
||
1 ^1B3g -108.9474713264
|
||
2 ^1B3g -108.8508750057
|
||
3 ^1B3g -108.5905842533
|
||
1 ^3B3g -108.9949853827
|
||
2 ^3B3g -108.8985660278
|
||
3 ^3B3g -108.5756881596
|
||
1 ^1Au -108.9664733105
|
||
2 ^1Au -108.9423085227
|
||
3 ^1Au -108.4431862454
|
||
1 ^3Au -109.0324239277
|
||
2 ^3Au -108.9897140792
|
||
3 ^3Au -108.4392116767
|
||
|
||
|
||
Total SCF energy: -108.4858660686
|
||
Total RSTAR energy: -109.1136912125
|
||
Total CC3 energy: -109.1966302743
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.1423838 | 3.87446 | 31249.640 | 0.88 |
|
||
| ^1Ag | 2 | 0.2193969 | 5.97009 | 48152.063 | 0.04 |
|
||
| ^1Ag | 3 | 0.2648144 | 7.20597 | 58120.041 | 2.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.1478605 | 4.02349 | 32451.632 | 0.25 |
|
||
| ^3Ag | 2 | 0.2576367 | 7.01065 | 56544.712 | 2.56 |
|
||
| ^3Ag | 3 | 0.3088552 | 8.40438 | 67785.881 | 1.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2401328 | 6.53435 | 52703.064 | 5.27 |
|
||
| ^1B3u | 2 | 0.2789399 | 7.59034 | 61220.228 | 0.03 |
|
||
| ^1B3u | 3 | 0.3241515 | 8.82061 | 71143.023 | 0.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.1870212 | 5.08911 | 41046.414 | 1.83 |
|
||
| ^3B3u | 2 | 0.2557417 | 6.95909 | 56128.818 | 9.83 |
|
||
| ^3B3u | 3 | 0.2722992 | 7.40964 | 59762.760 | 0.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2401328 | 6.53435 | 52703.064 | 5.27 |
|
||
| ^1B2u | 2 | 0.2789399 | 7.59034 | 61220.228 | 0.03 |
|
||
| ^1B2u | 3 | 0.3241515 | 8.82061 | 71143.023 | 0.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.1870212 | 5.08911 | 41046.414 | 1.83 |
|
||
| ^3B2u | 2 | 0.2557417 | 6.95909 | 56128.818 | 9.83 |
|
||
| ^3B2u | 3 | 0.2722992 | 7.40964 | 59762.760 | 0.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.2193969 | 5.97009 | 48152.045 | 0.03 |
|
||
| ^1B1g | 2 | 0.2648073 | 7.20577 | 58118.489 | 1.25 |
|
||
| ^1B1g | 3 | 0.2809762 | 7.64575 | 61667.152 | 0.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.1478585 | 4.02344 | 32451.199 | 0.25 |
|
||
| ^3B1g | 2 | 0.1995187 | 5.42918 | 43789.300 | 0.73 |
|
||
| ^3B1g | 3 | 0.3006138 | 8.18012 | 65977.100 | 2.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.1195558 | 3.25328 | 26239.474 | 96.53 |
|
||
| ^1B1u | 2 | 0.1241058 | 3.37709 | 27238.081 | 96.31 |
|
||
| ^1B1u | 3 | 0.3338039 | 9.08327 | 73261.479 | 92.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0114612 | 0.31187 | 2515.434 | 99.35 |
|
||
| ^3B1u | 2 | 0.0689217 | 1.87546 | 15126.572 | 99.38 |
|
||
| ^3B1u | 3 | 0.1921523 | 5.22873 | 42172.557 | 99.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1388047 | 3.77707 | 30464.113 | 95.69 |
|
||
| ^1B2g | 2 | 0.2265260 | 6.16409 | 49716.720 | 96.27 |
|
||
| ^1B2g | 3 | 0.4589454 | 12.48854 | 100726.877 | 35.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1038988 | 2.82723 | 22803.143 | 98.99 |
|
||
| ^3B2g | 2 | 0.1932808 | 5.25944 | 42420.240 | 99.07 |
|
||
| ^3B2g | 3 | 0.4828429 | 13.13882 | 105971.773 | 20.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1388047 | 3.77707 | 30464.113 | 95.69 |
|
||
| ^1B3g | 2 | 0.2265260 | 6.16409 | 49716.720 | 96.27 |
|
||
| ^1B3g | 3 | 0.4589454 | 12.48854 | 100726.877 | 35.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1038988 | 2.82723 | 22803.143 | 98.99 |
|
||
| ^3B3g | 2 | 0.1932808 | 5.25944 | 42420.240 | 99.07 |
|
||
| ^3B3g | 3 | 0.4828429 | 13.13882 | 105971.773 | 20.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1033854 | 2.81326 | 22690.466 | 97.62 |
|
||
| ^1Au | 2 | 0.1241028 | 3.37701 | 27237.415 | 96.31 |
|
||
| ^1Au | 3 | 0.6098439 | 16.59470 | 133845.267 | 68.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.0689146 | 1.87526 | 15125.012 | 99.38 |
|
||
| ^3Au | 2 | 0.0997686 | 2.71484 | 21896.670 | 98.95 |
|
||
| ^3Au | 3 | 0.5952660 | 16.19801 | 130645.793 | 5.78 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -109.0542464384
|
||
2 ^1Ag -108.9772333282
|
||
3 ^1Ag -108.9318158820
|
||
1 ^3Ag -109.0487697567
|
||
2 ^3Ag -108.9389936088
|
||
3 ^3Ag -108.8877750718
|
||
1 ^1B3u -108.9564974446
|
||
2 ^1B3u -108.9176903873
|
||
3 ^1B3u -108.8724788058
|
||
1 ^3B3u -109.0096090513
|
||
2 ^3B3u -108.9408885587
|
||
3 ^3B3u -108.9243311023
|
||
1 ^1B2u -108.9564974446
|
||
2 ^1B2u -108.9176903873
|
||
3 ^1B2u -108.8724788058
|
||
1 ^3B2u -109.0096090513
|
||
2 ^3B2u -108.9408885587
|
||
3 ^3B2u -108.9243311023
|
||
1 ^1B1g -108.9772334119
|
||
2 ^1B1g -108.9318229496
|
||
3 ^1B1g -108.9156540528
|
||
1 ^3B1g -109.0487717314
|
||
2 ^3B1g -108.9971115423
|
||
3 ^3B1g -108.8960164864
|
||
1 ^1B1u -109.0770744322
|
||
2 ^1B1u -109.0725244445
|
||
3 ^1B1u -108.8628264105
|
||
1 ^3B1u -109.1851691133
|
||
2 ^3B1u -109.1277085410
|
||
3 ^3B1u -109.0044779657
|
||
1 ^1B2g -109.0578255608
|
||
2 ^1B2g -108.9701042304
|
||
3 ^1B2g -108.7376848512
|
||
1 ^3B2g -109.0927315089
|
||
2 ^3B2g -109.0033494360
|
||
3 ^3B2g -108.7137873466
|
||
1 ^1B3g -109.0578255608
|
||
2 ^1B3g -108.9701042304
|
||
3 ^1B3g -108.7376848512
|
||
1 ^3B3g -109.0927315089
|
||
2 ^3B3g -109.0033494360
|
||
3 ^3B3g -108.7137873466
|
||
1 ^1Au -109.0932449044
|
||
2 ^1Au -109.0725274781
|
||
3 ^1Au -108.5867863619
|
||
1 ^3Au -109.1277156496
|
||
2 ^3Au -109.0968617017
|
||
3 ^3Au -108.6013642342
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 157238.164 42839.646
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 01:49:59 2020
|
||
Host name : nazare121
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 43 hours 40 minutes 42 seconds
|
||
Total wall time used in DALTON: 11 hours 54 minutes 2 seconds
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 01:49:59 2020
|
||
Host name : nazare121
|