16388 lines
663 KiB
Plaintext
16388 lines
663 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Jan 22 20:04:09 2020
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Host name : nazare089.cluster
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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/F2/QZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-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=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 1.300
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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: 9.00000
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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 = 9 :
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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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9 : 0.00000000 0.00000000 0.65000000 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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|
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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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|
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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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Isotopic Masses
|
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|
---------------
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|
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F _1 18.998403
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F _2 18.998403
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|
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Total mass: 37.996806 amu
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Natural abundance: 100.000 %
|
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|
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Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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|
|||
|
|
|||
|
Atoms and basis sets
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of atom types : 1
|
|||
|
Total number of atoms: 2
|
|||
|
|
|||
|
Basis set used is "cc-pVQZ" from the basis set library.
|
|||
|
|
|||
|
label atoms charge prim cont basis
|
|||
|
----------------------------------------------------------------------
|
|||
|
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 18.0000 166 140
|
|||
|
----------------------------------------------------------------------
|
|||
|
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
|
|||
|
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.6500000000
|
|||
|
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6500000000
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 F z [ 3 - 6 ]/2
|
|||
|
|
|||
|
Symmetry B3u ( 2)
|
|||
|
|
|||
|
2 F x [ 1 + 4 ]/2
|
|||
|
|
|||
|
Symmetry B2u ( 3)
|
|||
|
|
|||
|
3 F y [ 2 + 5 ]/2
|
|||
|
|
|||
|
Symmetry B1u ( 5)
|
|||
|
|
|||
|
4 F z [ 3 + 6 ]/2
|
|||
|
|
|||
|
Symmetry B2g ( 6)
|
|||
|
|
|||
|
5 F x [ 1 - 4 ]/2
|
|||
|
|
|||
|
Symmetry B3g ( 7)
|
|||
|
|
|||
|
6 F y [ 2 - 5 ]/2
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
F _1 F _2
|
|||
|
------ ------
|
|||
|
F _1: 0.000000
|
|||
|
F _2: 0.687930 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
|
|||
|
between atoms 2 and 1, "F _2" and "F _1".
|
|||
|
|
|||
|
Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
|
|||
|
|
|||
|
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
|||
|
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
|||
|
@ WARNING: but "Angstrom" was not specified in .mol file
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: F _2 F _1 0.687930
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 4.495480 0.000000 1.000000 0.000000
|
|||
|
IC 4.495480 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 112419.36 MHz ( 3.749906 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 62.307692307692 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
|||
|
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 F s 1 + 2
|
|||
|
2 F s 3 + 4
|
|||
|
3 F s 5 + 6
|
|||
|
4 F s 7 + 8
|
|||
|
5 F s 9 + 10
|
|||
|
6 F pz 15 - 16
|
|||
|
7 F pz 21 - 22
|
|||
|
8 F pz 27 - 28
|
|||
|
9 F pz 33 - 34
|
|||
|
10 F dxx 35 + 36
|
|||
|
11 F dyy 41 + 42
|
|||
|
12 F dzz 45 + 46
|
|||
|
13 F dxx 47 + 48
|
|||
|
14 F dyy 53 + 54
|
|||
|
15 F dzz 57 + 58
|
|||
|
16 F dxx 59 + 60
|
|||
|
17 F dyy 65 + 66
|
|||
|
18 F dzz 69 + 70
|
|||
|
19 F fxxz 75 - 76
|
|||
|
20 F fyyz 85 - 86
|
|||
|
21 F fzzz 89 - 90
|
|||
|
22 F fxxz 95 - 96
|
|||
|
23 F fyyz 105 - 106
|
|||
|
24 F fzzz 109 - 110
|
|||
|
25 F g500 111 + 112
|
|||
|
26 F g500 117 + 118
|
|||
|
27 F g500 121 + 122
|
|||
|
28 F g500 131 + 132
|
|||
|
29 F g500 135 + 136
|
|||
|
30 F g500 139 + 140
|
|||
|
|
|||
|
|
|||
|
Symmetry B3u( 2)
|
|||
|
|
|||
|
31 F px 11 + 12
|
|||
|
32 F px 17 + 18
|
|||
|
33 F px 23 + 24
|
|||
|
34 F px 29 + 30
|
|||
|
35 F dxz 39 - 40
|
|||
|
36 F dxz 51 - 52
|
|||
|
37 F dxz 63 - 64
|
|||
|
38 F fxxx 71 + 72
|
|||
|
39 F fxyy 77 + 78
|
|||
|
40 F fxzz 81 + 82
|
|||
|
41 F fxxx 91 + 92
|
|||
|
42 F fxyy 97 + 98
|
|||
|
43 F fxzz 101 + 102
|
|||
|
44 F g500 115 - 116
|
|||
|
45 F g500 125 - 126
|
|||
|
46 F g500 129 - 130
|
|||
|
|
|||
|
|
|||
|
Symmetry B2u( 3)
|
|||
|
|
|||
|
47 F py 13 + 14
|
|||
|
48 F py 19 + 20
|
|||
|
49 F py 25 + 26
|
|||
|
50 F py 31 + 32
|
|||
|
51 F dyz 43 - 44
|
|||
|
52 F dyz 55 - 56
|
|||
|
53 F dyz 67 - 68
|
|||
|
54 F fxxy 73 + 74
|
|||
|
55 F fyyy 83 + 84
|
|||
|
56 F fyzz 87 + 88
|
|||
|
57 F fxxy 93 + 94
|
|||
|
58 F fyyy 103 + 104
|
|||
|
59 F fyzz 107 + 108
|
|||
|
60 F g500 119 - 120
|
|||
|
61 F g500 133 - 134
|
|||
|
62 F g500 137 - 138
|
|||
|
|
|||
|
|
|||
|
Symmetry B1g( 4)
|
|||
|
|
|||
|
63 F dxy 37 + 38
|
|||
|
64 F dxy 49 + 50
|
|||
|
65 F dxy 61 + 62
|
|||
|
66 F fxyz 79 - 80
|
|||
|
67 F fxyz 99 - 100
|
|||
|
68 F g500 113 + 114
|
|||
|
69 F g500 123 + 124
|
|||
|
70 F g500 127 + 128
|
|||
|
|
|||
|
|
|||
|
Symmetry B1u( 5)
|
|||
|
|
|||
|
71 F s 1 - 2
|
|||
|
72 F s 3 - 4
|
|||
|
73 F s 5 - 6
|
|||
|
74 F s 7 - 8
|
|||
|
75 F s 9 - 10
|
|||
|
76 F pz 15 + 16
|
|||
|
77 F pz 21 + 22
|
|||
|
78 F pz 27 + 28
|
|||
|
79 F pz 33 + 34
|
|||
|
80 F dxx 35 - 36
|
|||
|
81 F dyy 41 - 42
|
|||
|
82 F dzz 45 - 46
|
|||
|
83 F dxx 47 - 48
|
|||
|
84 F dyy 53 - 54
|
|||
|
85 F dzz 57 - 58
|
|||
|
86 F dxx 59 - 60
|
|||
|
87 F dyy 65 - 66
|
|||
|
88 F dzz 69 - 70
|
|||
|
89 F fxxz 75 + 76
|
|||
|
90 F fyyz 85 + 86
|
|||
|
91 F fzzz 89 + 90
|
|||
|
92 F fxxz 95 + 96
|
|||
|
93 F fyyz 105 + 106
|
|||
|
94 F fzzz 109 + 110
|
|||
|
95 F g500 111 - 112
|
|||
|
96 F g500 117 - 118
|
|||
|
97 F g500 121 - 122
|
|||
|
98 F g500 131 - 132
|
|||
|
99 F g500 135 - 136
|
|||
|
100 F g500 139 - 140
|
|||
|
|
|||
|
|
|||
|
Symmetry B2g( 6)
|
|||
|
|
|||
|
101 F px 11 - 12
|
|||
|
102 F px 17 - 18
|
|||
|
103 F px 23 - 24
|
|||
|
104 F px 29 - 30
|
|||
|
105 F dxz 39 + 40
|
|||
|
106 F dxz 51 + 52
|
|||
|
107 F dxz 63 + 64
|
|||
|
108 F fxxx 71 - 72
|
|||
|
109 F fxyy 77 - 78
|
|||
|
110 F fxzz 81 - 82
|
|||
|
111 F fxxx 91 - 92
|
|||
|
112 F fxyy 97 - 98
|
|||
|
113 F fxzz 101 - 102
|
|||
|
114 F g500 115 + 116
|
|||
|
115 F g500 125 + 126
|
|||
|
116 F g500 129 + 130
|
|||
|
|
|||
|
|
|||
|
Symmetry B3g( 7)
|
|||
|
|
|||
|
117 F py 13 - 14
|
|||
|
118 F py 19 - 20
|
|||
|
119 F py 25 - 26
|
|||
|
120 F py 31 - 32
|
|||
|
121 F dyz 43 + 44
|
|||
|
122 F dyz 55 + 56
|
|||
|
123 F dyz 67 + 68
|
|||
|
124 F fxxy 73 - 74
|
|||
|
125 F fyyy 83 - 84
|
|||
|
126 F fyzz 87 - 88
|
|||
|
127 F fxxy 93 - 94
|
|||
|
128 F fyyy 103 - 104
|
|||
|
129 F fyzz 107 - 108
|
|||
|
130 F g500 119 + 120
|
|||
|
131 F g500 133 + 134
|
|||
|
132 F g500 137 + 138
|
|||
|
|
|||
|
|
|||
|
Symmetry Au ( 8)
|
|||
|
|
|||
|
133 F dxy 37 - 38
|
|||
|
134 F dxy 49 - 50
|
|||
|
135 F dxy 61 - 62
|
|||
|
136 F fxyz 79 + 80
|
|||
|
137 F fxyz 99 + 100
|
|||
|
138 F g500 113 - 114
|
|||
|
139 F g500 123 - 124
|
|||
|
140 F 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 0.12 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 2.94 seconds
|
|||
|
Total CPU time used in HERMIT: 3.27 seconds
|
|||
|
Total wall time used in HERMIT: 1.19 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
|
|||
|
-26.540400 -2.292514 -0.595222
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 2
|
|||
|
-0.986717
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 3
|
|||
|
-0.986717
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 5
|
|||
|
-26.470129 -1.243635 -0.228500
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 6
|
|||
|
-0.473283
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 7
|
|||
|
-0.473283
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 20:04:11 2020
|
|||
|
Host name : nazare089.cluster
|
|||
|
|
|||
|
Title lines from ".mol" input file:
|
|||
|
N2/Scan
|
|||
|
Dalton Run w/o symmetry
|
|||
|
|
|||
|
Print level on unit LUPRI = 2 is 0
|
|||
|
Print level on unit LUW4 = 2 is 5
|
|||
|
|
|||
|
@ (Integral direct) CC calculation.
|
|||
|
|
|||
|
@ This is a combination run starting with
|
|||
|
@ a restricted, closed shell Hartree-Fock calculation
|
|||
|
|
|||
|
|
|||
|
Initial molecular orbitals are obtained according to
|
|||
|
".MOSTART EHT " input option
|
|||
|
|
|||
|
Wave function specification
|
|||
|
============================
|
|||
|
|
|||
|
For the specification of the Coupled Cluster: see later.
|
|||
|
|
|||
|
@ Wave function type --- CC ---
|
|||
|
@ Number of closed shell electrons 18
|
|||
|
@ 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 9 | 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
|
|||
|
-Implicit frozen core calculation
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 18 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 -195.088809699 7.68D+00 -1.95D+02 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.945596
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -196.359641199 2.00D+00 -1.27D+00 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.934577
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -196.478329637 6.93D-01 -1.19D-01 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.954991
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -196.492622916 1.01D-01 -1.43D-02 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.948886
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -196.493418656 2.18D-02 -7.96D-04 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.949632
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -196.493446242 2.74D-03 -2.76D-05 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.949483
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -196.493446762 5.01D-04 -5.19D-07 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.949496
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -196.493446770 2.46D-05 -8.94D-09 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.949492
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -196.493446770 1.69D-06 -2.61D-11 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.949492
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 10 -196.493446770 2.66D-07 -2.27D-13 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 10 iterations !
|
|||
|
@ Converged SCF energy, gradient: -196.493446770489 2.66D-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 : 18
|
|||
|
Orbital occupations : 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 Ag -26.47065260 -2.91626559 -1.14467587 0.46562981 0.58798631
|
|||
|
1.28302052 1.69779590 1.99751652 2.65791768 4.18341120
|
|||
|
4.25156975 5.03016795 5.18916510 5.65186398 8.13549421
|
|||
|
10.91240702 11.14441548 11.97626241 12.46370285 14.68243731
|
|||
|
14.87418271 15.34392730 15.45943113
|
|||
|
|
|||
|
2 B3u -1.42862390 0.46277096 1.82342043 1.97726168 3.98886622
|
|||
|
4.70145922 4.94775554 6.29144923 11.15942018 12.73039033
|
|||
|
14.16564646 14.60366078 14.80876993 18.28693954 31.23740133
|
|||
|
34.04053361
|
|||
|
|
|||
|
3 B2u -1.42862390 0.46277096 1.82342043 1.97726168 3.98886622
|
|||
|
4.70145922 4.94775554 6.29144923 11.15942018 12.73039033
|
|||
|
14.16564646 14.60366078 14.80876993 18.28693954 31.23740133
|
|||
|
34.04053361
|
|||
|
|
|||
|
4 B1g 1.28302052 4.25156975 5.18916510 11.14441548 12.46370285
|
|||
|
14.87418271 15.34392730 30.81467077
|
|||
|
|
|||
|
5 B1u -26.44704660 -1.23800077 0.39590483 1.07278387 1.51071901
|
|||
|
1.96311310 2.36298854 2.96652704 4.25398019 5.10789574
|
|||
|
5.84722479 5.95490831 6.66358603 7.28952219 10.52257265
|
|||
|
11.88704867 12.48370404 13.63802404 13.91402402 15.14409780
|
|||
|
17.05318294 19.51080392
|
|||
|
|
|||
|
6 B2g -0.27572119 0.72498465 2.16717655 2.68114483 4.87009542
|
|||
|
5.06316956 5.74748716 8.88951433 12.93968716 14.33772699
|
|||
|
14.82277317 15.59062816 16.62059611 23.72704240 32.00704177
|
|||
|
38.49708548
|
|||
|
|
|||
|
7 B3g -0.27572119 0.72498465 2.16717655 2.68114483 4.87009542
|
|||
|
5.06316956 5.74748716 8.88951433 12.93968716 14.33772699
|
|||
|
14.82277317 15.59062816 16.62059611 23.72704240 32.00704177
|
|||
|
38.49708548
|
|||
|
|
|||
|
8 Au 1.96311310 5.10789574 6.66358603 12.48370404 13.63802404
|
|||
|
15.14409780 19.83052768 31.57837841
|
|||
|
|
|||
|
E(LUMO) : 0.39590483 au (symmetry 5)
|
|||
|
- E(HOMO) : -0.27572119 au (symmetry 6)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.67162602 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.653 0.345
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -196.493446770489
|
|||
|
@ Nuclear repulsion: 62.307692307692
|
|||
|
@ Electronic energy: -258.801139078181
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000265740
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 20:04:11 2020
|
|||
|
Host name : nazare089.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 22Jan20 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (Ag )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :s 0.7081 -0.0188 0.0037 0.0839 0.0246 0.0000 -0.1073
|
|||
|
2 F :s 0.0117 0.6860 0.2631 0.0830 0.0133 0.0000 -0.6618
|
|||
|
3 F :s 0.0011 0.0046 -0.0244 -0.8048 -0.6560 0.0000 2.1467
|
|||
|
4 F :s -0.0023 -0.1606 0.0977 0.0998 -0.0941 -0.0000 -0.4859
|
|||
|
5 F :s -0.0036 -0.1590 0.1723 2.8452 0.7097 -0.0000 -2.1473
|
|||
|
6 F :pz -0.0211 -0.5112 0.7209 -0.2125 0.0935 0.0000 0.2398
|
|||
|
7 F :pz 0.0086 0.0043 -0.0064 0.2125 -0.1010 -0.0000 0.0259
|
|||
|
8 F :pz 0.0123 0.2039 -0.1350 -0.9885 0.7996 -0.0000 -1.0354
|
|||
|
9 F :pz 0.0050 0.1176 -0.1111 0.4066 -1.9781 0.0000 1.7241
|
|||
|
10 F :dxx -0.0008 -0.0017 0.0027 -0.0303 -0.0118 -0.0077 0.0532
|
|||
|
11 F :dyy -0.0008 -0.0017 0.0027 -0.0303 -0.0118 0.0077 0.0532
|
|||
|
12 F :dzz 0.0006 0.0097 -0.0088 -0.0304 -0.0038 -0.0000 -0.0038
|
|||
|
13 F :dxx -0.0003 -0.0092 0.0072 -0.0581 -0.0269 -0.0234 0.1291
|
|||
|
14 F :dyy -0.0003 -0.0092 0.0072 -0.0581 -0.0269 0.0234 0.1291
|
|||
|
15 F :dzz -0.0022 0.0197 -0.0124 -0.0541 -0.1083 0.0000 0.2664
|
|||
|
16 F :dxx -0.0001 -0.0013 -0.0044 -0.5258 -0.2975 -0.2869 1.0307
|
|||
|
17 F :dyy -0.0001 -0.0013 -0.0044 -0.5258 -0.2975 0.2869 1.0307
|
|||
|
18 F :dzz -0.0004 0.0031 -0.0192 -0.5649 0.0706 -0.0000 -0.3669
|
|||
|
21 F :fzzz -0.0004 -0.0033 0.0022 0.0049 -0.0057 0.0000 0.0104
|
|||
|
22 F :fxxz -0.0004 -0.0060 0.0021 0.1045 -0.0782 0.0010 0.0645
|
|||
|
23 F :fyyz -0.0004 -0.0060 0.0021 0.1045 -0.0782 -0.0010 0.0645
|
|||
|
24 F :fzzz -0.0003 -0.0092 0.0047 0.1090 -0.1620 0.0000 0.3278
|
|||
|
25 F :g500 -0.0001 0.0005 -0.0003 -0.0097 -0.0065 0.0054 0.0216
|
|||
|
26 F :g500 -0.0002 0.0010 -0.0005 -0.0195 -0.0129 0.0000 0.0432
|
|||
|
27 F :g500 0.0000 0.0000 -0.0001 -0.0199 -0.0050 0.0027 0.0226
|
|||
|
28 F :g500 -0.0001 0.0005 -0.0003 -0.0097 -0.0065 -0.0054 0.0216
|
|||
|
29 F :g500 0.0000 0.0000 -0.0001 -0.0199 -0.0050 -0.0027 0.0226
|
|||
|
30 F :g500 0.0001 0.0004 -0.0010 -0.0102 0.0075 -0.0000 -0.0195
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13
|
|||
|
1 F :s 0.2000 0.0349 0.1749 0.0000 0.3640 -0.0000
|
|||
|
2 F :s 1.1377 0.1641 0.4367 0.0000 0.7991 -0.0000
|
|||
|
3 F :s -1.4221 1.0908 -5.1001 -0.0000 -3.7265 0.0000
|
|||
|
4 F :s 2.8857 5.5537 5.2348 0.0000 8.1073 -0.0000
|
|||
|
5 F :s 2.5790 -0.9053 1.7068 0.0000 2.2240 -0.0000
|
|||
|
6 F :pz 0.4329 -0.2481 0.1273 -0.0000 -0.3624 -0.0000
|
|||
|
7 F :pz 0.3108 -3.6312 -0.5566 -0.0000 -0.1004 0.0000
|
|||
|
8 F :pz -1.7522 14.4383 3.9931 0.0000 -0.6671 -0.0000
|
|||
|
9 F :pz 0.6585 0.6673 -1.3109 -0.0000 0.4848 -0.0000
|
|||
|
10 F :dxx -0.0586 -0.0006 -0.0838 -0.0359 -0.1431 -0.0577
|
|||
|
11 F :dyy -0.0586 -0.0006 -0.0838 0.0359 -0.1431 0.0577
|
|||
|
12 F :dzz -0.0832 -0.0547 -0.0434 0.0000 -0.1784 0.0000
|
|||
|
13 F :dxx -0.1211 -0.0320 -0.2569 -0.0416 -0.3495 -0.0188
|
|||
|
14 F :dyy -0.1211 -0.0320 -0.2569 0.0416 -0.3495 0.0188
|
|||
|
15 F :dzz -0.0190 0.4362 -0.7540 -0.0000 -0.0771 -0.0000
|
|||
|
16 F :dxx -0.8098 0.6947 -1.1283 0.1865 -1.0190 0.1314
|
|||
|
17 F :dyy -0.8098 0.6947 -1.1283 -0.1865 -1.0190 -0.1314
|
|||
|
18 F :dzz -1.6632 -3.2864 0.1208 -0.0000 -1.9358 0.0000
|
|||
|
19 F :fxxz 0.0117 -0.0425 -0.0380 -0.0141 0.0210 0.0281
|
|||
|
20 F :fyyz 0.0117 -0.0425 -0.0380 0.0141 0.0210 -0.0281
|
|||
|
21 F :fzzz 0.0139 -0.0300 -0.0297 -0.0000 0.0291 0.0000
|
|||
|
22 F :fxxz 0.1942 -1.4453 -0.4549 0.2190 0.1549 -0.2659
|
|||
|
23 F :fyyz 0.1942 -1.4453 -0.4549 -0.2190 0.1549 0.2659
|
|||
|
24 F :fzzz 0.3297 -0.9341 -1.0314 -0.0000 0.4902 -0.0000
|
|||
|
25 F :g500 -0.0185 0.0060 -0.0458 -0.0236 -0.0456 -0.0386
|
|||
|
26 F :g500 -0.0371 0.0120 -0.0917 -0.0000 -0.0912 -0.0000
|
|||
|
27 F :g500 -0.0466 -0.0165 -0.0438 -0.0189 -0.1119 -0.0404
|
|||
|
28 F :g500 -0.0185 0.0060 -0.0458 0.0236 -0.0456 0.0386
|
|||
|
29 F :g500 -0.0466 -0.0165 -0.0438 0.0189 -0.1119 0.0404
|
|||
|
30 F :g500 -0.0406 -0.0832 0.0382 0.0000 -0.0971 0.0000
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B3u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :px 0.7344 -0.2261 0.3100 0.5492 -0.0000 0.1574 -0.6010
|
|||
|
2 F :px -0.0001 0.3891 0.8872 1.1502 0.0000 0.3450 1.2219
|
|||
|
3 F :px -0.1034 -1.8845 -4.3142 -4.6412 -0.0000 -2.4015 -6.3000
|
|||
|
4 F :px -0.1276 0.9364 0.5618 0.3794 0.0000 0.2008 0.6152
|
|||
|
5 F :dxz -0.0112 0.0063 -0.0239 0.0079 0.0000 0.1014 -0.0150
|
|||
|
6 F :dxz -0.0418 0.0188 -0.0124 -0.0687 -0.0000 0.3709 -0.0574
|
|||
|
7 F :dxz -0.0137 0.0018 -0.6998 0.6377 -0.0000 -0.7653 0.3022
|
|||
|
8 F :fxxx -0.0002 0.0108 0.0174 0.0233 0.0121 0.0169 0.0658
|
|||
|
9 F :fxyy -0.0002 0.0108 0.0174 0.0233 -0.0363 0.0169 0.0658
|
|||
|
10 F :fxzz 0.0056 0.0094 0.0190 0.0368 0.0000 -0.0122 0.0811
|
|||
|
11 F :fxxx 0.0024 0.2031 0.4269 0.5528 -0.1281 0.2472 1.0144
|
|||
|
12 F :fxyy 0.0024 0.2031 0.4269 0.5528 0.3844 0.2472 1.0144
|
|||
|
13 F :fxzz 0.0082 0.1984 0.4871 0.4916 0.0000 0.4664 0.7934
|
|||
|
14 F :g500 0.0010 0.0013 0.0124 -0.0059 -0.0007 0.0698 -0.0194
|
|||
|
15 F :g500 0.0010 0.0013 0.0124 -0.0059 0.0020 0.0698 -0.0194
|
|||
|
16 F :g500 -0.0001 0.0007 -0.0030 0.0042 0.0000 0.0222 -0.0021
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 F :px 0.1000 -0.0000 0.7283 -4.8512
|
|||
|
2 F :px 1.0899 -0.0000 -0.2847 2.7605
|
|||
|
3 F :px -0.7279 -0.0000 0.3762 4.9500
|
|||
|
4 F :px -0.0392 0.0000 -0.2433 0.9885
|
|||
|
5 F :dxz 0.0476 0.0000 0.0011 0.1641
|
|||
|
6 F :dxz -0.4530 -0.0000 1.7258 -0.7884
|
|||
|
7 F :dxz 0.8299 0.0000 0.2926 0.3581
|
|||
|
8 F :fxxx -0.0227 0.0217 0.0359 -0.0516
|
|||
|
9 F :fxyy -0.0227 -0.0650 0.0359 -0.0516
|
|||
|
10 F :fxzz 0.0567 0.0000 -0.1260 0.1187
|
|||
|
11 F :fxxx 0.3215 -0.0305 -0.0782 -0.3766
|
|||
|
12 F :fxyy 0.3215 0.0914 -0.0782 -0.3766
|
|||
|
13 F :fxzz -0.8321 -0.0000 -0.1790 -0.8713
|
|||
|
14 F :g500 0.0013 -0.1217 -0.3420 -0.0044
|
|||
|
15 F :g500 0.0013 0.3650 -0.3420 -0.0044
|
|||
|
16 F :g500 0.0587 0.0000 -0.1030 0.1959
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :py 0.7344 -0.2261 0.3100 0.5492 0.0000 0.1574 -0.6010
|
|||
|
2 F :py -0.0001 0.3891 0.8872 1.1502 -0.0000 0.3450 1.2219
|
|||
|
3 F :py -0.1034 -1.8845 -4.3142 -4.6412 -0.0000 -2.4015 -6.3000
|
|||
|
4 F :py -0.1276 0.9364 0.5618 0.3794 0.0000 0.2008 0.6152
|
|||
|
5 F :dyz -0.0112 0.0063 -0.0239 0.0079 0.0000 0.1014 -0.0150
|
|||
|
6 F :dyz -0.0418 0.0188 -0.0124 -0.0687 -0.0000 0.3709 -0.0574
|
|||
|
7 F :dyz -0.0137 0.0018 -0.6998 0.6377 -0.0000 -0.7653 0.3022
|
|||
|
8 F :fxxy -0.0002 0.0108 0.0174 0.0233 -0.0363 0.0169 0.0658
|
|||
|
9 F :fyyy -0.0002 0.0108 0.0174 0.0233 0.0121 0.0169 0.0658
|
|||
|
10 F :fyzz 0.0056 0.0094 0.0190 0.0368 0.0000 -0.0122 0.0811
|
|||
|
11 F :fxxy 0.0024 0.2031 0.4269 0.5528 0.3844 0.2472 1.0144
|
|||
|
12 F :fyyy 0.0024 0.2031 0.4269 0.5528 -0.1281 0.2472 1.0144
|
|||
|
13 F :fyzz 0.0082 0.1984 0.4871 0.4916 0.0000 0.4664 0.7934
|
|||
|
14 F :g500 0.0010 0.0013 0.0124 -0.0059 0.0020 0.0698 -0.0194
|
|||
|
15 F :g500 0.0010 0.0013 0.0124 -0.0059 -0.0007 0.0698 -0.0194
|
|||
|
16 F :g500 -0.0001 0.0007 -0.0030 0.0042 0.0000 0.0222 -0.0021
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 F :py 0.1000 0.0000 0.7283 -4.8512
|
|||
|
2 F :py 1.0899 -0.0000 -0.2847 2.7605
|
|||
|
3 F :py -0.7279 -0.0000 0.3762 4.9500
|
|||
|
4 F :py -0.0392 -0.0000 -0.2433 0.9885
|
|||
|
5 F :dyz 0.0476 0.0000 0.0011 0.1641
|
|||
|
6 F :dyz -0.4530 -0.0000 1.7258 -0.7884
|
|||
|
7 F :dyz 0.8299 0.0000 0.2926 0.3581
|
|||
|
8 F :fxxy -0.0227 -0.0650 0.0359 -0.0516
|
|||
|
9 F :fyyy -0.0227 0.0217 0.0359 -0.0516
|
|||
|
10 F :fyzz 0.0567 0.0000 -0.1260 0.1187
|
|||
|
11 F :fxxy 0.3215 0.0914 -0.0782 -0.3766
|
|||
|
12 F :fyyy 0.3215 -0.0305 -0.0782 -0.3766
|
|||
|
13 F :fyzz -0.8321 0.0000 -0.1790 -0.8713
|
|||
|
14 F :g500 0.0013 0.3650 -0.3420 -0.0044
|
|||
|
15 F :g500 0.0013 -0.1217 -0.3420 -0.0044
|
|||
|
16 F :g500 0.0587 0.0000 -0.1030 0.1959
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (B1g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :dxy 0.0154 0.0717 0.1155 -0.0000 -0.0136 -0.1812 -0.0620
|
|||
|
2 F :dxy 0.0467 0.0831 0.0376 0.0000 0.5651 3.9413 1.0237
|
|||
|
3 F :dxy 0.5738 -0.3730 -0.2629 -0.0000 0.1236 0.0619 -0.0191
|
|||
|
4 F :fxyz -0.0061 0.0283 -0.0563 0.0000 -0.3630 0.1942 -0.7048
|
|||
|
5 F :fxyz -0.0020 -0.4381 0.5319 -0.0000 0.1449 -0.1309 0.3721
|
|||
|
6 F :g500 -0.0109 0.0473 0.0773 -0.1917 -0.1527 -0.4895 -0.0394
|
|||
|
7 F :g500 -0.0109 0.0473 0.0773 0.1917 -0.1527 -0.4895 -0.0394
|
|||
|
8 F :g500 -0.0055 0.0378 0.0808 -0.0000 0.2218 -0.5162 -0.4654
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :dxy -3.7716
|
|||
|
2 F :dxy 15.3057
|
|||
|
3 F :dxy -0.4239
|
|||
|
4 F :fxyz -0.0162
|
|||
|
5 F :fxyz 0.0169
|
|||
|
6 F :g500 -1.6363
|
|||
|
7 F :g500 -1.6363
|
|||
|
8 F :g500 -1.6294
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 5 (B1u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :s 0.7092 -0.0022 0.0359 -0.0964 0.0297 -0.0000 0.1086
|
|||
|
2 F :s 0.0101 0.6125 0.3226 -0.1885 -0.2030 -0.0000 0.4155
|
|||
|
3 F :s -0.0007 0.0031 -0.3785 1.7030 -0.2163 0.0000 -2.2414
|
|||
|
4 F :s 0.0074 0.0090 6.4811 15.3611 27.3567 -0.0000 -33.6841
|
|||
|
5 F :s -0.0049 0.1427 12.8823 -31.0951 7.8005 -0.0000 21.4468
|
|||
|
6 F :pz -0.0197 0.3654 0.0979 0.1438 0.0500 -0.0000 0.8097
|
|||
|
7 F :pz 0.0152 -0.0032 0.3476 0.7557 1.3455 -0.0000 -1.9886
|
|||
|
8 F :pz -0.0053 -0.0609 -6.4676 -10.5505 -23.9225 0.0000 29.2818
|
|||
|
9 F :pz 0.0049 -0.0615 -4.0757 5.9068 -2.7089 0.0000 -3.1431
|
|||
|
10 F :dxx -0.0008 0.0027 -0.0144 0.0371 -0.0275 -0.0037 -0.0422
|
|||
|
11 F :dyy -0.0008 0.0027 -0.0144 0.0371 -0.0275 0.0037 -0.0422
|
|||
|
12 F :dzz 0.0004 -0.0014 -0.0097 0.0349 0.0038 0.0000 -0.0328
|
|||
|
13 F :dxx -0.0000 0.0034 -0.0418 0.0819 -0.0931 -0.0367 -0.0887
|
|||
|
14 F :dyy -0.0000 0.0034 -0.0418 0.0819 -0.0931 0.0367 -0.0887
|
|||
|
15 F :dzz -0.0048 0.0003 0.1184 0.4693 0.5752 0.0000 -0.9531
|
|||
|
16 F :dxx 0.0008 0.0095 -0.2296 2.2747 0.5732 -0.6823 -3.3577
|
|||
|
17 F :dyy 0.0008 0.0095 -0.2296 2.2747 0.5732 0.6823 -3.3577
|
|||
|
18 F :dzz 0.0020 -0.0085 0.8686 3.7806 4.7410 0.0000 -7.1078
|
|||
|
19 F :fxxz -0.0003 0.0002 0.0069 0.0116 0.0252 -0.0045 -0.0357
|
|||
|
20 F :fyyz -0.0003 0.0002 0.0069 0.0116 0.0252 0.0045 -0.0357
|
|||
|
21 F :fzzz -0.0002 0.0004 -0.0038 -0.0126 -0.0169 -0.0000 0.0236
|
|||
|
22 F :fxxz 0.0010 0.0031 0.2665 0.4877 0.9859 0.1103 -1.3197
|
|||
|
23 F :fyyz 0.0010 0.0031 0.2665 0.4877 0.9859 -0.1103 -1.3197
|
|||
|
24 F :fzzz 0.0011 0.0046 0.1760 0.3549 0.6567 -0.0000 -0.9731
|
|||
|
25 F :g500 -0.0001 0.0004 -0.0068 0.0132 -0.0128 0.0076 -0.0107
|
|||
|
26 F :g500 -0.0002 0.0008 -0.0135 0.0264 -0.0257 0.0000 -0.0213
|
|||
|
27 F :g500 0.0001 -0.0001 -0.0103 0.0249 -0.0124 -0.0088 -0.0309
|
|||
|
28 F :g500 -0.0001 0.0004 -0.0068 0.0132 -0.0128 -0.0076 -0.0107
|
|||
|
29 F :g500 0.0001 -0.0001 -0.0103 0.0249 -0.0124 0.0088 -0.0309
|
|||
|
30 F :g500 0.0002 -0.0003 0.0011 0.0166 0.0149 0.0000 -0.0306
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 F :s 0.2083 -0.0643 -0.0000 -0.3308 0.1299
|
|||
|
2 F :s 1.3796 -0.3473 -0.0000 -0.5949 0.1706
|
|||
|
3 F :s -3.0002 2.1473 0.0000 9.1326 -1.1911
|
|||
|
4 F :s 23.1523 62.8918 0.0000 -20.9234 -6.0905
|
|||
|
5 F :s 24.1904 -8.6854 -0.0000 -20.8488 13.5365
|
|||
|
6 F :pz -0.3439 0.9331 0.0000 -0.1658 0.2834
|
|||
|
7 F :pz 0.7657 5.2241 0.0000 -0.1751 -2.2981
|
|||
|
8 F :pz -19.1916 -63.9958 -0.0000 6.0285 9.9165
|
|||
|
9 F :pz -4.6792 0.0457 0.0000 3.4180 -2.2595
|
|||
|
10 F :dxx -0.0738 -0.0001 0.0345 0.1812 -0.0561
|
|||
|
11 F :dyy -0.0738 -0.0001 -0.0345 0.1812 -0.0561
|
|||
|
12 F :dzz -0.0624 0.0578 0.0000 0.0987 -0.0974
|
|||
|
13 F :dxx -0.2352 -0.0417 0.0424 0.6346 -0.1458
|
|||
|
14 F :dyy -0.2352 -0.0417 -0.0424 0.6346 -0.1458
|
|||
|
15 F :dzz 0.0467 1.8423 0.0000 1.3533 0.1365
|
|||
|
16 F :dxx -1.7946 3.8078 -0.7047 2.9335 -2.3321
|
|||
|
17 F :dyy -1.7946 3.8078 0.7047 2.9335 -2.3321
|
|||
|
18 F :dzz 1.7290 11.4236 0.0000 1.5471 -2.3785
|
|||
|
19 F :fxxz 0.0150 0.0849 -0.0139 -0.0034 -0.0245
|
|||
|
20 F :fyyz 0.0150 0.0849 0.0139 -0.0034 -0.0245
|
|||
|
21 F :fzzz -0.0025 -0.0439 0.0000 -0.0260 -0.0188
|
|||
|
22 F :fxxz 0.6455 3.2100 0.6075 0.4237 -0.0987
|
|||
|
23 F :fyyz 0.6455 3.2100 -0.6075 0.4237 -0.0987
|
|||
|
24 F :fzzz 0.4109 2.4277 0.0000 0.0079 -0.9980
|
|||
|
25 F :g500 -0.0359 -0.0098 0.0228 0.0816 -0.0128
|
|||
|
26 F :g500 -0.0718 -0.0195 -0.0000 0.1632 -0.0257
|
|||
|
27 F :g500 -0.0525 0.0332 -0.0414 0.0776 -0.1252
|
|||
|
28 F :g500 -0.0359 -0.0098 -0.0228 0.0816 -0.0128
|
|||
|
29 F :g500 -0.0525 0.0332 0.0414 0.0776 -0.1252
|
|||
|
30 F :g500 -0.0063 0.0603 0.0000 0.0304 -0.0347
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 6 (B2g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :px 0.7559 -0.4312 -0.5213 -0.3137 0.7135 -0.0000 0.3946
|
|||
|
2 F :px 0.0220 0.6183 -0.8864 -3.0249 -2.0462 -0.0000 -1.9051
|
|||
|
3 F :px 0.0598 -2.1142 -0.8723 19.1135 2.2633 0.0000 16.2625
|
|||
|
4 F :px 0.3819 2.7418 -2.0249 -0.1242 -1.6811 0.0000 -0.1635
|
|||
|
5 F :dxz 0.0052 -0.0146 0.0464 -0.0268 0.0645 -0.0000 -0.0243
|
|||
|
6 F :dxz 0.0061 0.0142 0.1322 -0.4162 0.0723 0.0000 -0.4277
|
|||
|
7 F :dxz -0.0184 -0.4391 3.1697 -4.8936 2.5284 -0.0000 -3.9235
|
|||
|
8 F :fxxx 0.0006 0.0099 -0.0123 -0.0398 -0.0395 0.0145 -0.0668
|
|||
|
9 F :fxyy 0.0006 0.0099 -0.0123 -0.0398 -0.0395 -0.0436 -0.0668
|
|||
|
10 F :fxzz -0.0002 0.0086 -0.0227 0.0143 -0.0649 -0.0000 -0.0221
|
|||
|
11 F :fxxx 0.0067 0.2501 -0.2545 -1.4213 -0.7575 -0.1940 -1.5242
|
|||
|
12 F :fxyy 0.0067 0.2501 -0.2545 -1.4213 -0.7575 0.5819 -1.5242
|
|||
|
13 F :fxzz 0.0082 0.3332 -0.7126 -0.7701 -1.7381 -0.0000 -0.3195
|
|||
|
14 F :g500 -0.0000 -0.0085 0.0247 -0.0058 0.0577 0.0058 -0.0121
|
|||
|
15 F :g500 -0.0000 -0.0085 0.0247 -0.0058 0.0577 -0.0175 -0.0121
|
|||
|
16 F :g500 0.0001 -0.0126 0.0573 -0.0727 0.1161 -0.0000 -0.0851
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 F :px -0.5405 2.1652 -0.0000 3.7875
|
|||
|
2 F :px -1.6932 0.2086 0.0000 -1.5965
|
|||
|
3 F :px -1.0613 -1.5109 -0.0000 -8.2877
|
|||
|
4 F :px -0.7657 -0.0868 0.0000 -0.9260
|
|||
|
5 F :dxz 0.3868 0.1376 -0.0000 -0.1124
|
|||
|
6 F :dxz 0.7700 -2.1470 0.0000 2.3169
|
|||
|
7 F :dxz 2.6230 -0.9999 0.0000 1.4809
|
|||
|
8 F :fxxx -0.0268 0.0348 0.0503 -0.0511
|
|||
|
9 F :fxyy -0.0268 0.0348 -0.1509 -0.0511
|
|||
|
10 F :fxzz -0.0662 0.2872 -0.0000 0.1503
|
|||
|
11 F :fxxx -0.3470 0.2780 -0.1039 0.7033
|
|||
|
12 F :fxyy -0.3470 0.2780 0.3116 0.7033
|
|||
|
13 F :fxzz -1.7724 0.9939 0.0000 0.0601
|
|||
|
14 F :g500 0.2248 0.2661 0.1948 -0.2883
|
|||
|
15 F :g500 0.2248 0.2661 -0.5845 -0.2883
|
|||
|
16 F :g500 0.2970 -0.2744 -0.0000 -0.0572
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 7 (B3g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :py 0.7559 -0.4312 -0.5213 -0.3137 0.7135 0.0000 0.3946
|
|||
|
2 F :py 0.0220 0.6183 -0.8864 -3.0249 -2.0462 -0.0000 -1.9051
|
|||
|
3 F :py 0.0598 -2.1142 -0.8723 19.1135 2.2633 0.0000 16.2625
|
|||
|
4 F :py 0.3819 2.7418 -2.0249 -0.1242 -1.6811 0.0000 -0.1635
|
|||
|
5 F :dyz 0.0052 -0.0146 0.0464 -0.0268 0.0645 -0.0000 -0.0243
|
|||
|
6 F :dyz 0.0061 0.0142 0.1322 -0.4162 0.0723 0.0000 -0.4277
|
|||
|
7 F :dyz -0.0184 -0.4391 3.1697 -4.8936 2.5284 -0.0000 -3.9235
|
|||
|
8 F :fxxy 0.0006 0.0099 -0.0123 -0.0398 -0.0395 -0.0436 -0.0668
|
|||
|
9 F :fyyy 0.0006 0.0099 -0.0123 -0.0398 -0.0395 0.0145 -0.0668
|
|||
|
10 F :fyzz -0.0002 0.0086 -0.0227 0.0143 -0.0649 -0.0000 -0.0221
|
|||
|
11 F :fxxy 0.0067 0.2501 -0.2545 -1.4213 -0.7575 0.5819 -1.5242
|
|||
|
12 F :fyyy 0.0067 0.2501 -0.2545 -1.4213 -0.7575 -0.1940 -1.5242
|
|||
|
13 F :fyzz 0.0082 0.3332 -0.7126 -0.7701 -1.7381 -0.0000 -0.3195
|
|||
|
14 F :g500 -0.0000 -0.0085 0.0247 -0.0058 0.0577 -0.0175 -0.0121
|
|||
|
15 F :g500 -0.0000 -0.0085 0.0247 -0.0058 0.0577 0.0058 -0.0121
|
|||
|
16 F :g500 0.0001 -0.0126 0.0573 -0.0727 0.1161 -0.0000 -0.0851
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 F :py -0.5405 2.1652 0.0000 3.7875
|
|||
|
2 F :py -1.6932 0.2086 0.0000 -1.5965
|
|||
|
3 F :py -1.0613 -1.5109 -0.0000 -8.2877
|
|||
|
4 F :py -0.7657 -0.0868 0.0000 -0.9260
|
|||
|
5 F :dyz 0.3868 0.1376 -0.0000 -0.1124
|
|||
|
6 F :dyz 0.7700 -2.1470 0.0000 2.3169
|
|||
|
7 F :dyz 2.6230 -0.9999 0.0000 1.4809
|
|||
|
8 F :fxxy -0.0268 0.0348 -0.1509 -0.0511
|
|||
|
9 F :fyyy -0.0268 0.0348 0.0503 -0.0511
|
|||
|
10 F :fyzz -0.0662 0.2872 -0.0000 0.1503
|
|||
|
11 F :fxxy -0.3470 0.2780 0.3116 0.7033
|
|||
|
12 F :fyyy -0.3470 0.2780 -0.1039 0.7033
|
|||
|
13 F :fyzz -1.7724 0.9939 0.0000 0.0601
|
|||
|
14 F :g500 0.2248 0.2661 -0.5845 -0.2883
|
|||
|
15 F :g500 0.2248 0.2661 0.1948 -0.2883
|
|||
|
16 F :g500 0.2970 -0.2744 -0.0000 -0.0572
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 8 (Au )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :dxy 0.0074 0.0689 -0.2079 -0.0000 -0.0586 -0.3001 -0.1348
|
|||
|
2 F :dxy 0.0734 0.0848 0.0811 0.0000 -1.3562 4.0458 0.5101
|
|||
|
3 F :dxy 1.3646 -1.4094 -0.6743 0.0000 -0.8793 -0.2924 -0.3084
|
|||
|
4 F :fxyz 0.0090 -0.0278 -0.0321 -0.0000 -0.1855 -0.1846 1.0469
|
|||
|
5 F :fxyz -0.2207 1.2151 1.5748 0.0000 1.4555 0.7990 0.7521
|
|||
|
6 F :g500 -0.0152 0.0456 -0.1261 -0.2194 0.1678 -0.5290 -0.0775
|
|||
|
7 F :g500 -0.0152 0.0456 -0.1261 0.2194 0.1678 -0.5290 -0.0775
|
|||
|
8 F :g500 0.0176 -0.0828 -0.2192 -0.0000 -0.6392 -0.7880 -0.8801
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :dxy -3.8004
|
|||
|
2 F :dxy 15.3052
|
|||
|
3 F :dxy -0.4641
|
|||
|
4 F :fxyz 0.0204
|
|||
|
5 F :fxyz -0.0852
|
|||
|
6 F :g500 -1.6228
|
|||
|
7 F :g500 -1.6228
|
|||
|
8 F :g500 -1.6056
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.67 seconds
|
|||
|
Total wall time used in SIRIUS : 0.36 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 20:04:11 2020
|
|||
|
Host name : nazare089.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
NOTE: 1 warnings have been issued.
|
|||
|
Check output, result, and error files for "WARNING".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
I am freezing!
|
|||
|
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4707
|
|||
|
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4470
|
|||
|
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 142
|
|||
|
Number of t2 amplitudes : 54733
|
|||
|
Total number of amplitudes in ccsd : 54875
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -197.0238372419694599
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -197.0237946653101346
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -197.0255540744763607
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -197.0257956567353972
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -197.0257408225962195
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -197.0257375901231001
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -197.0257389863485571
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -197.0257389829876900
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -197.025738982988
|
|||
|
Final 2-norm of the CC vector function: 6.10738426D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -196.4934467705
|
|||
|
|
|||
|
Total MP2 energy: -197.0238372420
|
|||
|
|
|||
|
Total CC2 energy: -197.0257389830
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 54875
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.113
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.128
|
|||
|
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 0.6272348410 17.0679282474
|
|||
|
2 0.7231347177 19.6774966385
|
|||
|
3 1.1728057071 31.9136667001
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -196.398504142023228
|
|||
|
@@ 1 2 -196.302604265300459
|
|||
|
@@ 1 3 -195.852933275866860
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0679 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7026 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2974 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5213
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | -0.697496 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.697496 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.058394 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.058394 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197689
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030314
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6775 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4194 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5806 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1892
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.685700 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.685700 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.063550 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.105442 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.063550 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196387
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037845
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.9137 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5534 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4466 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6356
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.928280 |
|
|||
|
| 5 5 | 1 1 | 85 | | -0.262164 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.044082 |
|
|||
|
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.076486 |
|
|||
|
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.076487 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9716
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195503
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042174
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 109608
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.113
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.128
|
|||
|
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 0.5887417009 16.0204766226
|
|||
|
2 0.6096680386 16.5899112400
|
|||
|
3 1.0974143871 29.8621645254
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -196.436997282126669
|
|||
|
@@ 1 2 -196.416070944344881
|
|||
|
@@ 1 3 -195.928324595869952
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0205 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2607 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3905 % / 0.3489 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5868
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.698173 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.698173 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.041778 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9882
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199259
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017197
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5899 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1477 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2311 % / 0.6212 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7855
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.701560 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.701560 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.047767 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9933
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199146
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018464
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.8622 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7668 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3959 % / 0.8373 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9493
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | -0.878281 |
|
|||
|
| 5 5 | 1 1 | 85 | | 0.430564 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 6 1 | 1 1 1 2 | 113 28 | (+) 6356 | 0.024266 |
|
|||
|
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.033690 |
|
|||
|
| 7 1 7 1 | 1 1 1 2 | 128 28 | (+) 8156 | 0.024266 |
|
|||
|
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.033690 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198763
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022210
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 81
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 82
|
|||
|
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 0.3284793447 8.9383776549
|
|||
|
2 0.9633209327 26.2132960175
|
|||
|
3 1.1567035586 31.4755049497
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -196.697259638242173
|
|||
|
@@ 2 2 -196.062418050276847
|
|||
|
@@ 2 3 -195.869035424401829
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9384 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1151 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8849 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9740
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.977327 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.040491 |
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.087807 |
|
|||
|
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.039612 |
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.105066 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196077
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039420
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.2133 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2499 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7501 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0661
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 2 1 | 82 | | 0.975930 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.097263 |
|
|||
|
| 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | -0.076397 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196214
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038730
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.4755 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6540 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3460 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6915
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 16 | | -0.970616 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 9 20 1 1 | 39 20 | 2243 | 0.079919 |
|
|||
|
| 1 1 2 1 | 24 20 1 1 | 54 20 | 2258 | 0.075839 |
|
|||
|
| 6 1 5 1 | 5 19 1 1 | 70 19 | 2158 | 0.058779 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9786
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195606
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041694
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 81
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 82
|
|||
|
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 0.3165512146 8.6137967221
|
|||
|
2 0.9418978123 25.6303432559
|
|||
|
3 1.1462913942 31.1921755453
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -196.709187768406196
|
|||
|
@@ 2 2 -196.083841170728306
|
|||
|
@@ 2 3 -195.879447588745052
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6138 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7295 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4023 % / 0.8682 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8151
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.988086 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.037895 |
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.043791 |
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.045943 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198725
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022544
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.6303 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8468 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3647 % / 0.7885 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2582
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 2 1 | 82 | | 0.981023 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.037850 |
|
|||
|
| 2 5 1 5 | 15 17 2 1 | 30 101 | (+) 11630 | -0.030060 |
|
|||
|
| 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.037623 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198843
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021478
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.1922 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5343 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4431 % / 1.0226 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1993
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 16 | | 0.976262 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 9 20 1 1 | 39 20 | (+) 2243 | -0.028924 |
|
|||
|
| 1 1 2 1 | 9 20 1 1 | 39 20 | (-) 2243 | 0.040658 |
|
|||
|
| 1 1 2 1 | 24 20 1 1 | 54 20 | (+) 2258 | -0.031614 |
|
|||
|
| 1 1 2 1 | 24 20 1 1 | 54 20 | (-) 2258 | 0.037717 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198529
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024213
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 89
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 90
|
|||
|
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 0.3284792197 8.9383742531
|
|||
|
2 0.9633206967 26.2132895963
|
|||
|
3 1.1567034463 31.4755018949
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -196.697259763255460
|
|||
|
@@ 3 2 -196.062418286251301
|
|||
|
@@ 3 3 -195.869035536664825
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9384 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1152 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8848 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9740
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.977327 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.039614 |
|
|||
|
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.087808 |
|
|||
|
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.040493 |
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.105064 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196077
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039420
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.2133 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2499 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7501 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0662
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 2 1 | 90 | | 0.975930 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.097261 |
|
|||
|
| 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | -0.076396 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196214
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038730
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.4755 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6539 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3461 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6914
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 16 | | -0.970615 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 1 20 1 1 | 39 20 | 2243 | 0.075840 |
|
|||
|
| 1 1 3 1 | 16 20 1 1 | 54 20 | 2258 | 0.079920 |
|
|||
|
| 7 1 5 1 | 5 19 1 1 | 70 19 | 2158 | 0.058779 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9786
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195606
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041695
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 89
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 90
|
|||
|
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 0.3165513948 8.6138016266
|
|||
|
2 0.9418976489 25.6303388097
|
|||
|
3 1.1462906101 31.1921542085
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -196.709187588168135
|
|||
|
@@ 3 2 -196.083841334123463
|
|||
|
@@ 3 3 -195.879448372858263
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6138 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7294 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4023 % / 0.8682 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8151
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.988086 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.043792 |
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.045943 |
|
|||
|
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.037895 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198725
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022544
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.6303 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8468 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3647 % / 0.7885 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2581
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 2 1 | 90 | | 0.981022 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.037851 |
|
|||
|
| 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.037623 |
|
|||
|
| 3 5 2 6 | 6 17 1 1 | 22 97 | (+) 24558 | 0.030060 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198843
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021478
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.1922 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5344 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4431 % / 1.0226 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1994
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 16 | | 0.976263 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 1 20 1 1 | 39 20 | (+) 2243 | -0.031613 |
|
|||
|
| 1 1 3 1 | 1 20 1 1 | 39 20 | (-) 2243 | 0.037716 |
|
|||
|
| 1 1 3 1 | 16 20 1 1 | 54 20 | (+) 2258 | -0.028924 |
|
|||
|
| 1 1 3 1 | 16 20 1 1 | 54 20 | (-) 2258 | 0.040656 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198529
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024213
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 50936
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 70
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
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 0.6253454291 17.0165147341
|
|||
|
2 0.6272347291 17.0679252040
|
|||
|
3 1.3433678255 36.5548980340
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -196.400393553928836
|
|||
|
@@ 4 2 -196.398504253865752
|
|||
|
@@ 4 3 -195.682371157525296
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0165 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2338 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7662 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9288
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.695470 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.695470 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.053025 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.053025 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.053025 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.053025 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197214
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033264
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0679 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9106 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0894 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6008
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.694664 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.694664 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.060693 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.055619 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.060693 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.055619 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196886
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035153
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.5549 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0357 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9643 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0189
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 32 | | 0.005783 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.005783 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.010473 |
|
|||
|
| 6 7 | 3 1 | 72 | | 0.005161 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.010473 |
|
|||
|
| 7 6 | 3 1 | 57 | | 0.005161 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.999802 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003780
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199964
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101788
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 70
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
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 0.6096680386 16.5899112400
|
|||
|
2 0.6251045136 17.0099590918
|
|||
|
3 1.3433663164 36.5548569698
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -196.416070944345478
|
|||
|
@@ 4 2 -196.400634469356390
|
|||
|
@@ 4 3 -195.682372666605914
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5899 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1477 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2311 % / 0.6212 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7855
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.701560 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.701560 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.025155 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.022612 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.025155 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.022612 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9933
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199146
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018464
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0100 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0373 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2403 % / 0.7224 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1430
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | -0.701944 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.701944 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.029325 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.024196 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.029325 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.024196 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9942
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199035
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019623
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.5549 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1427 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0004 % / 99.8569 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0378
|
|||
|
|
|||
|
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 | 32 | | -0.011464 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.011464 |
|
|||
|
| 6 7 | 1 1 | 70 | | -0.020848 |
|
|||
|
| 6 7 | 3 1 | 72 | | -0.010365 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.020848 |
|
|||
|
| 7 6 | 3 1 | 57 | | 0.010365 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.999269 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9999
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007556
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199857
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 54417
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.114
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.129
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3466261214 9.4321765661
|
|||
|
2 0.3663229402 9.9681542694
|
|||
|
3 1.1210732832 30.5059558380
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -196.679112861608360
|
|||
|
@@ 5 2 -196.659416042837023
|
|||
|
@@ 5 3 -195.904665699739240
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4322 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8661 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1339 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5596
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.694513 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.694510 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.045144 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.068756 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.045144 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.068755 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196841
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035406
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9682 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5205 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4795 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2668
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.693666 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.693664 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.056073 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.070131 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.056073 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.070131 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196490
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037307
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.5060 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9729 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0271 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3465
|
|||
|
|
|||
|
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 | | 0.943393 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.052379 |
|
|||
|
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.088982 |
|
|||
|
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.088982 |
|
|||
|
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.056371 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9549
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194908
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044842
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108691
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.114
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.129
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
3 1.20208331D+00 1.41884206D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.31954371
|
|||
|
2 0.33788586
|
|||
|
3 1.20208331
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
3 0.01418842
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3195233142 8.6946716673
|
|||
|
2 0.3378852827 9.1943262469
|
|||
|
3 1.0896496444 29.6508751276
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -196.706215668765225
|
|||
|
@@ 5 2 -196.687853700271404
|
|||
|
@@ 5 3 -195.936089338602869
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6947 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0734 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3166 % / 0.6100 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3405
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.699910 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.699911 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.023616 |
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.022164 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.026012 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.022164 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.026012 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.023617 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9916
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199071
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019252
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1943 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9941 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2973 % / 0.7086 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9204
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.701501 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.701497 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.020845 |
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.027501 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.026499 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.027501 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.026499 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.020845 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9940
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198992
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020059
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.6509 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5315 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4963 % / 0.9721 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1913
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 87 | | -0.385548 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.897247 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | -0.033540 |
|
|||
|
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.040761 |
|
|||
|
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | -0.033540 |
|
|||
|
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.040761 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9794
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198526
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024236
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 82
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 83
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3346598420 9.1065575402
|
|||
|
2 0.4733095149 12.8794070593
|
|||
|
3 1.0292860201 28.0082973550
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -196.691079140989956
|
|||
|
@@ 6 2 -196.552429468118817
|
|||
|
@@ 6 3 -195.996452962883211
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1066 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9385 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0615 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6271
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.963006 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.082142 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.066929 |
|
|||
|
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.037079 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9695
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196915
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034994
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8794 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4928 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5072 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2453
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | 0.960391 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.090132 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.076729 |
|
|||
|
| 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.038262 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9684
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196462
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037455
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.0083 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9729 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0271 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9522
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 3 1 | 84 | | -0.699367 |
|
|||
|
| 4 7 | 1 1 | 109 | | -0.699376 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 5 | 1 19 1 1 | 67 103 | 28487 | 0.030168 |
|
|||
|
| 5 7 2 7 | 6 7 1 1 | 36 134 | 32052 | 0.030168 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9900
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197963
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028475
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 82
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 83
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3178618969 8.6494622012
|
|||
|
2 0.4703689528 12.7993902941
|
|||
|
3 1.0094880169 27.4695662838
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -196.707877086127496
|
|||
|
@@ 6 2 -196.555370030222576
|
|||
|
@@ 6 3 -196.016250966064518
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6495 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0290 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3032 % / 0.6678 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0988
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.976225 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.035971 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.028392 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.033404 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199027
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019708
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7994 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8216 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3660 % / 0.8124 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1576
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | 0.975572 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.042404 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.034595 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.038765 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198818
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021711
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.4696 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3756 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1919 % / 0.4325 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6161
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 3 1 | 84 | | 0.701445 |
|
|||
|
| 4 7 | 1 1 | 109 | | -0.701369 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 13 5 2 1 | 41 5 | (-) 613 | 0.003826 |
|
|||
|
| 5 2 1 1 | 27 12 1 2 | 27 27 | (-) 3745 | 0.004509 |
|
|||
|
| 5 2 1 1 | 24 12 2 2 | 52 27 | (-) 3770 | -0.004509 |
|
|||
|
| 6 2 2 1 | 10 5 1 1 | 66 5 | (-) 638 | -0.003826 |
|
|||
|
| 6 1 2 2 | 11 17 1 1 | 67 47 | (-) 6645 | -0.004183 |
|
|||
|
| 1 1 5 2 | 8 16 1 1 | 94 46 | (-) 6529 | -0.007129 |
|
|||
|
| 1 1 5 2 | 6 17 1 1 | 92 47 | (-) 6670 | 0.003296 |
|
|||
|
| 2 1 6 2 | 6 16 1 1 | 119 46 | (-) 6554 | 0.005638 |
|
|||
|
| 1 4 5 3 | 5 2 1 1 | 91 59 | (-) 8385 | -0.003272 |
|
|||
|
| 2 4 6 3 | 5 1 1 1 | 118 58 | (+) 8269 | -0.004880 |
|
|||
|
| 2 4 6 3 | 5 1 1 1 | 118 58 | (-) 8269 | -0.005637 |
|
|||
|
| 2 4 6 3 | 3 2 1 1 | 116 59 | (-) 8410 | 0.004158 |
|
|||
|
| 3 4 7 3 | 15 1 1 1 | 143 58 | (-) 8294 | 0.007126 |
|
|||
|
| 5 6 1 5 | 24 6 1 1 | 24 71 | (-) 10034 | 0.005227 |
|
|||
|
| 5 6 1 5 | 21 8 1 1 | 21 73 | (-) 10317 | -0.004243 |
|
|||
|
| 5 6 1 5 | 6 9 2 1 | 34 74 | (-) 10473 | 0.003433 |
|
|||
|
| 6 6 2 5 | 3 9 1 1 | 59 74 | (-) 10498 | -0.003432 |
|
|||
|
| 7 6 3 5 | 1 7 1 1 | 72 72 | (-) 10225 | 0.003282 |
|
|||
|
| 7 6 3 5 | 15 7 1 1 | 86 72 | (+) 10239 | 0.004938 |
|
|||
|
| 1 6 5 5 | 27 7 1 1 | 113 72 | (-) 10266 | -0.004973 |
|
|||
|
| 3 6 7 5 | 14 5 1 1 | 142 70 | (-) 10009 | -0.005227 |
|
|||
|
| 3 6 7 5 | 9 7 1 1 | 137 72 | (+) 10290 | -0.004628 |
|
|||
|
| 3 6 7 5 | 10 7 1 1 | 138 72 | (-) 10291 | 0.003837 |
|
|||
|
| 3 6 7 5 | 11 7 1 1 | 139 72 | (-) 10292 | 0.004070 |
|
|||
|
| 3 6 7 5 | 12 7 1 1 | 140 72 | (+) 10293 | -0.004879 |
|
|||
|
| 5 5 1 6 | 6 14 2 1 | 34 94 | (+) 13333 | -0.003781 |
|
|||
|
| 5 5 1 6 | 6 14 2 1 | 34 94 | (-) 13333 | -0.003611 |
|
|||
|
| 5 5 1 6 | 7 15 1 1 | 7 95 | (+) 13449 | 0.003194 |
|
|||
|
| 5 5 1 6 | 7 15 1 1 | 7 95 | (-) 13449 | 0.003937 |
|
|||
|
| 5 5 1 6 | 19 15 2 1 | 47 95 | (-) 13489 | -0.003789 |
|
|||
|
| 5 5 1 6 | 20 16 1 1 | 20 96 | (-) 13605 | 0.003782 |
|
|||
|
| 5 5 1 6 | 7 26 1 1 | 7 106 | (-) 15022 | 0.004062 |
|
|||
|
| 5 5 1 6 | 5 26 2 1 | 33 106 | (-) 15048 | 0.003561 |
|
|||
|
| 5 5 1 6 | 6 27 1 1 | 6 107 | (-) 15164 | -0.003966 |
|
|||
|
| 5 5 1 6 | 3 27 2 1 | 31 107 | (-) 15189 | 0.004927 |
|
|||
|
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.004145 |
|
|||
|
| 6 5 2 6 | 2 25 1 1 | 58 105 | (-) 14930 | 0.004878 |
|
|||
|
| 6 5 2 6 | 15 27 1 1 | 71 107 | (-) 15229 | 0.003784 |
|
|||
|
| 6 5 2 6 | 13 28 1 1 | 69 108 | (-) 15370 | -0.003792 |
|
|||
|
| 7 5 3 6 | 3 14 1 1 | 74 94 | (+) 13373 | 0.003855 |
|
|||
|
| 1 5 5 6 | 15 13 1 1 | 101 93 | (+) 13257 | -0.004320 |
|
|||
|
| 1 5 5 6 | 15 13 1 1 | 101 93 | (-) 13257 | -0.004009 |
|
|||
|
| 1 5 5 6 | 13 14 1 1 | 99 94 | (-) 13398 | -0.003737 |
|
|||
|
| 1 5 5 6 | 12 26 1 1 | 98 106 | (+) 15113 | 0.007387 |
|
|||
|
| 1 5 5 6 | 12 26 1 1 | 98 106 | (-) 15113 | 0.003732 |
|
|||
|
| 2 5 6 6 | 13 13 1 1 | 126 93 | (-) 13282 | 0.003252 |
|
|||
|
| 2 5 6 6 | 12 14 1 1 | 125 94 | (-) 13424 | -0.004899 |
|
|||
|
| 2 5 6 6 | 10 15 1 1 | 123 95 | (+) 13565 | -0.004795 |
|
|||
|
| 2 5 6 6 | 12 25 1 1 | 125 105 | (-) 14997 | -0.003305 |
|
|||
|
| 1 1 6 1 | 21 15 1 2 | 102 42 | (+) 21446 | -0.005010 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.004497 |
|
|||
|
| 6 5 1 5 | 9 19 1 1 | 9 103 | (-) 28429 | 0.006769 |
|
|||
|
| 6 5 1 5 | 11 19 1 1 | 11 103 | (-) 28431 | -0.006366 |
|
|||
|
| 6 5 1 5 | 9 19 2 1 | 24 103 | (-) 28444 | 0.005606 |
|
|||
|
| 6 5 1 5 | 11 19 2 1 | 26 103 | (-) 28446 | -0.005920 |
|
|||
|
| 5 5 2 5 | 9 19 1 1 | 39 103 | (-) 28459 | -0.004697 |
|
|||
|
| 5 5 2 5 | 10 19 1 1 | 40 103 | (-) 28460 | -0.004657 |
|
|||
|
| 5 5 2 5 | 13 19 1 1 | 43 103 | (-) 28463 | -0.003847 |
|
|||
|
| 5 5 2 5 | 6 21 1 1 | 36 105 | (+) 28688 | -0.003234 |
|
|||
|
| 2 5 5 5 | 1 19 1 1 | 67 103 | (-) 28487 | 0.015502 |
|
|||
|
| 2 5 5 5 | 2 19 1 1 | 68 103 | (-) 28488 | 0.005059 |
|
|||
|
| 2 5 5 5 | 3 19 1 1 | 69 103 | (-) 28489 | 0.003813 |
|
|||
|
| 1 5 6 5 | 17 18 1 1 | 98 102 | (+) 28402 | -0.005773 |
|
|||
|
| 1 5 6 5 | 17 18 1 1 | 98 102 | (-) 28402 | 0.008618 |
|
|||
|
| 1 5 6 5 | 21 18 1 1 | 102 102 | (-) 28406 | -0.004985 |
|
|||
|
| 1 5 6 5 | 1 19 1 1 | 82 103 | (+) 28502 | -0.010279 |
|
|||
|
| 1 5 6 5 | 1 19 1 1 | 82 103 | (-) 28502 | 0.011996 |
|
|||
|
| 1 5 6 5 | 2 19 1 1 | 83 103 | (+) 28503 | -0.004111 |
|
|||
|
| 1 5 6 5 | 2 19 1 1 | 83 103 | (-) 28503 | 0.004511 |
|
|||
|
| 1 5 6 5 | 3 19 1 1 | 84 103 | (+) 28504 | -0.004124 |
|
|||
|
| 1 5 6 5 | 3 19 1 1 | 84 103 | (-) 28504 | 0.004525 |
|
|||
|
| 6 7 1 7 | 6 7 2 1 | 21 134 | (-) 32037 | -0.012015 |
|
|||
|
| 6 7 1 7 | 7 7 2 1 | 22 134 | (-) 32038 | -0.004521 |
|
|||
|
| 6 7 1 7 | 8 7 2 1 | 23 134 | (-) 32039 | -0.004552 |
|
|||
|
| 5 7 2 7 | 22 6 1 1 | 52 133 | (+) 31952 | 0.005773 |
|
|||
|
| 5 7 2 7 | 22 6 1 1 | 52 133 | (-) 31952 | -0.008617 |
|
|||
|
| 5 7 2 7 | 24 6 1 1 | 54 133 | (-) 31954 | 0.004626 |
|
|||
|
| 5 7 2 7 | 26 6 1 1 | 56 133 | (+) 31956 | -0.003233 |
|
|||
|
| 5 7 2 7 | 26 6 1 1 | 56 133 | (-) 31956 | 0.004984 |
|
|||
|
| 5 7 2 7 | 6 7 1 1 | 36 134 | (-) 32052 | -0.015480 |
|
|||
|
| 5 7 2 7 | 7 7 1 1 | 37 134 | (-) 32053 | -0.005049 |
|
|||
|
| 5 7 2 7 | 8 7 1 1 | 38 134 | (-) 32054 | -0.003785 |
|
|||
|
| 2 7 5 7 | 13 6 1 1 | 79 133 | (+) 31979 | 0.003313 |
|
|||
|
| 2 7 5 7 | 13 6 1 1 | 79 133 | (-) 31979 | -0.005947 |
|
|||
|
| 2 7 5 7 | 15 6 1 1 | 81 133 | (-) 31981 | 0.005981 |
|
|||
|
| 1 7 6 7 | 13 6 1 1 | 94 133 | (-) 31994 | -0.006426 |
|
|||
|
| 1 7 6 7 | 14 6 1 1 | 95 133 | (+) 31995 | -0.004338 |
|
|||
|
| 1 7 6 7 | 15 6 1 1 | 96 133 | (+) 31996 | 0.003839 |
|
|||
|
| 1 7 6 7 | 15 6 1 1 | 96 133 | (-) 31996 | 0.006304 |
|
|||
|
| 4 7 7 7 | 1 6 1 1 | 109 133 | (-) 32009 | 0.004696 |
|
|||
|
| 4 7 7 7 | 2 6 1 1 | 110 133 | (-) 32010 | 0.004657 |
|
|||
|
| 4 7 7 7 | 5 6 1 1 | 113 133 | (-) 32013 | 0.003846 |
|
|||
|
| 5 3 3 2 | 19 15 1 1 | 57 31 | (+) 36597 | 0.005009 |
|
|||
|
| 7 7 1 6 | 15 6 2 1 | 30 60 | (+) 39934 | -0.010278 |
|
|||
|
| 8 7 2 6 | 1 6 1 1 | 31 60 | (+) 39935 | -0.004110 |
|
|||
|
| 8 7 2 6 | 2 6 1 1 | 32 60 | (+) 39936 | -0.004124 |
|
|||
|
| 1 7 7 6 | 21 5 1 1 | 110 59 | (+) 39898 | 0.007401 |
|
|||
|
| 1 7 7 6 | 18 11 1 1 | 107 65 | (-) 40591 | -0.003324 |
|
|||
|
| 1 7 7 6 | 24 12 1 1 | 113 66 | (-) 40713 | -0.004625 |
|
|||
|
| 8 1 1 3 | 7 6 2 1 | 15 44 | (+) 46431 | -0.004879 |
|
|||
|
| 8 1 1 3 | 1 27 1 1 | 1 65 | (+) 48181 | -0.005775 |
|
|||
|
| 8 1 1 3 | 1 27 1 1 | 1 65 | (-) 48181 | 0.004973 |
|
|||
|
| 6 1 3 3 | 10 27 1 1 | 41 65 | (-) 48221 | 0.004069 |
|
|||
|
| 4 1 5 3 | 4 27 1 1 | 50 65 | (+) 48230 | 0.004627 |
|
|||
|
| 4 1 5 3 | 5 27 1 1 | 51 65 | (-) 48231 | -0.003836 |
|
|||
|
| 4 1 5 3 | 6 27 1 1 | 52 65 | (-) 48232 | 0.004243 |
|
|||
|
| 4 1 5 3 | 7 27 1 1 | 53 65 | (+) 48233 | 0.004879 |
|
|||
|
| 3 1 6 3 | 7 26 1 1 | 61 64 | (-) 48157 | -0.003281 |
|
|||
|
| 2 1 7 3 | 14 26 1 1 | 83 64 | (+) 48179 | -0.004938 |
|
|||
|
| 8 7 1 5 | 4 13 1 1 | 4 78 | (+) 49276 | -0.003781 |
|
|||
|
| 8 7 1 5 | 7 15 1 1 | 7 80 | (-) 49447 | -0.003789 |
|
|||
|
| 6 7 3 5 | 5 14 1 1 | 36 79 | (+) 49392 | 0.003195 |
|
|||
|
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.004296 |
|
|||
|
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | -0.004586 |
|
|||
|
| 4 7 5 5 | 8 11 1 1 | 54 76 | (+) 49158 | 0.004748 |
|
|||
|
| 4 7 5 5 | 8 11 1 1 | 54 76 | (-) 49158 | -0.005062 |
|
|||
|
| 3 7 6 5 | 2 11 1 1 | 56 76 | (-) 49160 | 0.003458 |
|
|||
|
| 3 7 6 5 | 14 15 1 1 | 68 80 | (+) 49508 | 0.004795 |
|
|||
|
| 3 5 6 7 | 13 12 1 1 | 67 100 | (-) 51187 | -0.003784 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199375
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003161
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 90
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 91
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3346597733 9.1065556700
|
|||
|
2 0.4733095906 12.8794091211
|
|||
|
3 1.0292859283 28.0082948564
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -196.691079209719504
|
|||
|
@@ 7 2 -196.552429392348870
|
|||
|
@@ 7 3 -195.996453054703863
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1066 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9385 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0615 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6271
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.963006 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.037078 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.082142 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.066929 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9695
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196915
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034994
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8794 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4928 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5072 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2453
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | 0.960391 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.076729 |
|
|||
|
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.090132 |
|
|||
|
| 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.038263 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9684
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196462
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037455
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.0083 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9728 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0272 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9520
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 3 1 | 92 | | -0.699378 |
|
|||
|
| 4 6 | 1 1 | 82 | | 0.699364 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 15 17 1 1 | 15 101 | 37947 | -0.030168 |
|
|||
|
| 5 6 3 6 | 20 1 1 1 | 58 113 | 39382 | 0.030170 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9900
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197962
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028476
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 90
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 91
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3178619994 8.6494649907
|
|||
|
2 0.4703691203 12.7993948529
|
|||
|
3 1.0094893761 27.4696032687
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -196.707876983615165
|
|||
|
@@ 7 2 -196.555369862692174
|
|||
|
@@ 7 3 -196.016249606895542
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6495 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0290 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3032 % / 0.6678 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0988
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.976225 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.028393 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.035971 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.033404 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199027
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019708
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7994 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8216 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3660 % / 0.8124 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1576
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | 0.975572 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.034594 |
|
|||
|
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.038764 |
|
|||
|
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.042403 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198818
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021711
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.4696 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3757 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1919 % / 0.4324 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6165
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 3 1 | 92 | | 0.701408 |
|
|||
|
| 4 6 | 1 1 | 82 | | 0.701408 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 5 2 1 | 39 5 | (-) 611 | 0.003826 |
|
|||
|
| 5 3 1 1 | 21 5 2 1 | 49 5 | (-) 621 | 0.003826 |
|
|||
|
| 5 3 1 1 | 25 12 1 2 | 25 27 | (-) 3743 | 0.004509 |
|
|||
|
| 5 3 1 1 | 7 12 2 2 | 35 27 | (-) 3753 | 0.004509 |
|
|||
|
| 6 1 2 3 | 9 9 1 1 | 65 47 | (-) 6643 | -0.004158 |
|
|||
|
| 7 1 3 3 | 4 9 1 1 | 75 47 | (-) 6653 | -0.003272 |
|
|||
|
| 1 1 5 3 | 6 8 1 1 | 92 46 | (-) 6527 | -0.007126 |
|
|||
|
| 1 1 5 3 | 16 8 1 1 | 102 46 | (-) 6537 | -0.005636 |
|
|||
|
| 1 1 5 3 | 3 21 1 1 | 89 59 | (-) 8383 | -0.003296 |
|
|||
|
| 1 1 5 3 | 13 21 1 1 | 99 59 | (-) 8393 | -0.004183 |
|
|||
|
| 2 1 6 3 | 3 20 1 1 | 116 58 | (+) 8267 | -0.004879 |
|
|||
|
| 2 1 6 3 | 3 20 1 1 | 116 58 | (-) 8267 | -0.005639 |
|
|||
|
| 2 1 6 3 | 13 20 1 1 | 126 58 | (-) 8277 | -0.007129 |
|
|||
|
| 5 7 1 5 | 7 6 1 1 | 7 71 | (-) 10017 | -0.005227 |
|
|||
|
| 5 7 1 5 | 2 8 1 1 | 2 73 | (+) 10298 | -0.004628 |
|
|||
|
| 5 7 1 5 | 3 8 1 1 | 3 73 | (-) 10299 | 0.003836 |
|
|||
|
| 5 7 1 5 | 4 8 1 1 | 4 73 | (-) 10300 | -0.004069 |
|
|||
|
| 5 7 1 5 | 5 8 1 1 | 5 73 | (+) 10301 | -0.004879 |
|
|||
|
| 5 7 1 5 | 4 9 2 1 | 32 74 | (-) 10471 | 0.003432 |
|
|||
|
| 5 7 1 5 | 14 9 2 1 | 42 74 | (-) 10481 | 0.003432 |
|
|||
|
| 7 7 3 5 | 1 7 1 1 | 72 72 | (-) 10225 | 0.003282 |
|
|||
|
| 7 7 3 5 | 15 7 1 1 | 86 72 | (-) 10239 | -0.004973 |
|
|||
|
| 1 7 5 5 | 8 7 1 1 | 94 72 | (+) 10247 | 0.004938 |
|
|||
|
| 3 7 7 5 | 12 5 1 1 | 140 70 | (-) 10007 | -0.005227 |
|
|||
|
| 3 7 7 5 | 8 7 1 1 | 136 72 | (-) 10289 | -0.004243 |
|
|||
|
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.004292 |
|
|||
|
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.004139 |
|
|||
|
| 5 5 1 7 | 14 5 2 1 | 42 93 | (+) 13198 | 0.004748 |
|
|||
|
| 5 5 1 7 | 14 5 2 1 | 42 93 | (-) 13198 | -0.004877 |
|
|||
|
| 5 5 1 7 | 17 6 1 1 | 17 94 | (+) 13316 | 0.003781 |
|
|||
|
| 5 5 1 7 | 17 6 1 1 | 17 94 | (-) 13316 | 0.003560 |
|
|||
|
| 5 5 1 7 | 27 7 2 1 | 55 95 | (-) 13497 | 0.003784 |
|
|||
|
| 5 5 1 7 | 18 8 1 1 | 18 96 | (-) 13603 | 0.003792 |
|
|||
|
| 5 5 1 7 | 2 18 2 1 | 30 106 | (-) 15045 | 0.003611 |
|
|||
|
| 5 5 1 7 | 3 19 1 1 | 3 107 | (-) 15161 | -0.003937 |
|
|||
|
| 5 5 1 7 | 14 19 1 1 | 14 107 | (-) 15172 | -0.004899 |
|
|||
|
| 5 5 1 7 | 24 20 2 1 | 52 108 | (-) 15353 | 0.003782 |
|
|||
|
| 7 5 3 7 | 11 6 1 1 | 82 94 | (+) 13381 | 0.007386 |
|
|||
|
| 7 5 3 7 | 11 6 1 1 | 82 94 | (-) 13381 | 0.003732 |
|
|||
|
| 7 5 3 7 | 8 19 1 1 | 79 107 | (-) 15237 | -0.003788 |
|
|||
|
| 1 5 5 7 | 13 5 1 1 | 99 93 | (-) 13255 | -0.004062 |
|
|||
|
| 1 5 5 7 | 23 5 1 1 | 109 93 | (-) 13265 | -0.003305 |
|
|||
|
| 1 5 5 7 | 20 7 1 1 | 106 95 | (+) 13548 | -0.004795 |
|
|||
|
| 1 5 5 7 | 10 18 1 1 | 96 106 | (-) 15111 | 0.003737 |
|
|||
|
| 1 5 5 7 | 20 18 1 1 | 106 106 | (+) 15121 | 0.003855 |
|
|||
|
| 2 5 6 7 | 9 6 1 1 | 122 94 | (-) 13421 | -0.004927 |
|
|||
|
| 2 5 6 7 | 10 17 1 1 | 123 105 | (-) 14995 | -0.003251 |
|
|||
|
| 3 5 7 7 | 5 6 1 1 | 133 94 | (+) 13432 | -0.003194 |
|
|||
|
| 3 5 7 7 | 5 6 1 1 | 133 94 | (-) 13432 | -0.003965 |
|
|||
|
| 3 5 7 7 | 5 17 1 1 | 133 105 | (+) 15005 | -0.004320 |
|
|||
|
| 3 5 7 7 | 5 17 1 1 | 133 105 | (-) 15005 | -0.004008 |
|
|||
|
| 2 3 5 2 | 15 9 1 1 | 81 25 | (+) 19453 | -0.005009 |
|
|||
|
| 6 7 1 6 | 15 6 2 1 | 30 60 | (-) 23462 | 0.003321 |
|
|||
|
| 6 7 1 6 | 6 7 2 1 | 21 61 | (-) 23569 | -0.004625 |
|
|||
|
| 1 7 6 6 | 1 7 1 1 | 82 61 | (+) 23630 | 0.010279 |
|
|||
|
| 1 7 6 6 | 2 7 1 1 | 83 61 | (+) 23631 | 0.004111 |
|
|||
|
| 1 7 6 6 | 3 7 1 1 | 84 61 | (+) 23632 | 0.004124 |
|
|||
|
| 5 6 2 7 | 13 10 1 1 | 43 79 | (+) 25679 | -0.007402 |
|
|||
|
| 3 1 5 1 | 12 25 1 2 | 78 52 | (+) 32326 | -0.005009 |
|
|||
|
| 7 5 1 5 | 15 17 1 1 | 15 101 | (-) 37947 | 0.015481 |
|
|||
|
| 7 5 1 5 | 1 17 2 1 | 16 101 | (-) 37948 | 0.005049 |
|
|||
|
| 7 5 1 5 | 2 17 2 1 | 17 101 | (-) 37949 | 0.003785 |
|
|||
|
| 7 5 1 5 | 15 17 2 1 | 30 101 | (+) 37962 | -0.010279 |
|
|||
|
| 7 5 1 5 | 15 17 2 1 | 30 101 | (-) 37962 | 0.012016 |
|
|||
|
| 8 5 2 5 | 1 17 1 1 | 31 101 | (+) 37963 | -0.004111 |
|
|||
|
| 8 5 2 5 | 1 17 1 1 | 31 101 | (-) 37963 | 0.004521 |
|
|||
|
| 8 5 2 5 | 2 17 1 1 | 32 101 | (+) 37964 | -0.004124 |
|
|||
|
| 8 5 2 5 | 2 17 1 1 | 32 101 | (-) 37964 | 0.004552 |
|
|||
|
| 5 5 3 5 | 8 16 1 1 | 46 100 | (+) 37862 | -0.005773 |
|
|||
|
| 5 5 3 5 | 8 16 1 1 | 46 100 | (-) 37862 | 0.008618 |
|
|||
|
| 5 5 3 5 | 10 16 1 1 | 48 100 | (-) 37864 | 0.004625 |
|
|||
|
| 5 5 3 5 | 12 16 1 1 | 50 100 | (+) 37866 | 0.003233 |
|
|||
|
| 5 5 3 5 | 12 16 1 1 | 50 100 | (-) 37866 | -0.004984 |
|
|||
|
| 3 5 5 5 | 7 16 1 1 | 73 100 | (-) 37889 | 0.006427 |
|
|||
|
| 3 5 5 5 | 8 16 1 1 | 74 100 | (+) 37890 | 0.004338 |
|
|||
|
| 3 5 5 5 | 9 16 1 1 | 75 100 | (+) 37891 | -0.003839 |
|
|||
|
| 3 5 5 5 | 9 16 1 1 | 75 100 | (-) 37891 | -0.006305 |
|
|||
|
| 3 5 5 5 | 8 28 1 1 | 74 112 | (+) 39282 | -0.005773 |
|
|||
|
| 3 5 5 5 | 8 28 1 1 | 74 112 | (-) 39282 | 0.008618 |
|
|||
|
| 3 5 5 5 | 12 28 1 1 | 78 112 | (-) 39286 | -0.004984 |
|
|||
|
| 4 5 6 5 | 7 16 1 1 | 88 100 | (+) 37904 | -0.003313 |
|
|||
|
| 4 5 6 5 | 7 16 1 1 | 88 100 | (-) 37904 | 0.005947 |
|
|||
|
| 1 5 7 5 | 1 16 1 1 | 90 100 | (-) 37906 | -0.005981 |
|
|||
|
| 1 5 7 5 | 14 16 1 1 | 103 100 | (-) 37919 | -0.004697 |
|
|||
|
| 1 5 7 5 | 15 16 1 1 | 104 100 | (-) 37920 | -0.004657 |
|
|||
|
| 1 5 7 5 | 18 16 1 1 | 107 100 | (-) 37923 | -0.003846 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.004495 |
|
|||
|
| 1 5 7 5 | 12 28 1 1 | 101 112 | (-) 39309 | 0.005606 |
|
|||
|
| 1 5 7 5 | 14 28 1 1 | 103 112 | (-) 39311 | -0.005919 |
|
|||
|
| 1 5 7 5 | 27 28 1 1 | 116 112 | (-) 39324 | 0.006768 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 113 | (-) 39326 | -0.006366 |
|
|||
|
| 7 6 1 6 | 15 1 1 1 | 15 113 | (-) 39339 | -0.004697 |
|
|||
|
| 7 6 1 6 | 1 1 2 1 | 16 113 | (-) 39340 | -0.004657 |
|
|||
|
| 7 6 1 6 | 4 1 2 1 | 19 113 | (-) 39343 | -0.003846 |
|
|||
|
| 7 6 1 6 | 12 3 1 1 | 12 115 | (+) 39568 | -0.003233 |
|
|||
|
| 5 6 3 6 | 5 1 1 1 | 43 113 | (-) 39367 | 0.011996 |
|
|||
|
| 5 6 3 6 | 6 1 1 1 | 44 113 | (-) 39368 | 0.004511 |
|
|||
|
| 5 6 3 6 | 7 1 1 1 | 45 113 | (-) 39369 | 0.004524 |
|
|||
|
| 5 6 3 6 | 20 1 1 1 | 58 113 | (-) 39382 | 0.015502 |
|
|||
|
| 5 6 3 6 | 21 1 1 1 | 59 113 | (-) 39383 | 0.005059 |
|
|||
|
| 5 6 3 6 | 22 1 1 1 | 60 113 | (-) 39384 | 0.003812 |
|
|||
|
| 7 1 2 2 | 1 14 1 1 | 17 44 | (+) 46433 | 0.004879 |
|
|||
|
| 6 4 3 3 | 11 8 1 1 | 42 65 | (+) 48222 | -0.004628 |
|
|||
|
| 6 4 3 3 | 12 8 1 1 | 43 65 | (-) 48223 | 0.003836 |
|
|||
|
| 6 4 3 3 | 13 8 1 1 | 44 65 | (-) 48224 | 0.004243 |
|
|||
|
| 6 4 3 3 | 14 8 1 1 | 45 65 | (+) 48225 | -0.004879 |
|
|||
|
| 3 4 6 3 | 7 7 1 1 | 61 64 | (-) 48157 | 0.003282 |
|
|||
|
| 3 4 6 3 | 15 8 1 1 | 69 65 | (-) 48249 | -0.004069 |
|
|||
|
| 2 4 7 3 | 6 7 1 1 | 75 64 | (+) 48171 | 0.004938 |
|
|||
|
| 2 4 7 3 | 8 7 1 1 | 77 64 | (+) 48173 | -0.005775 |
|
|||
|
| 2 4 7 3 | 8 7 1 1 | 77 64 | (-) 48173 | 0.004973 |
|
|||
|
| 7 6 2 5 | 5 13 1 1 | 21 78 | (+) 49293 | -0.003781 |
|
|||
|
| 6 6 3 5 | 3 15 1 1 | 34 80 | (-) 49474 | 0.003784 |
|
|||
|
| 4 6 5 5 | 7 14 1 1 | 53 79 | (+) 49409 | 0.003194 |
|
|||
|
| 8 5 1 6 | 1 1 1 1 | 1 81 | (+) 49525 | -0.004795 |
|
|||
|
| 8 5 1 6 | 2 21 2 1 | 10 101 | (-) 51214 | 0.003788 |
|
|||
|
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.004574 |
|
|||
|
| 7 5 2 6 | 6 17 1 1 | 22 97 | (-) 50890 | 0.005061 |
|
|||
|
| 7 5 2 6 | 8 17 1 1 | 24 97 | (-) 50892 | 0.003459 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199375
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003161
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 50936
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 70
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3466260639 9.4321750029
|
|||
|
2 0.3518674784 9.5748011467
|
|||
|
3 1.4127452540 38.4427538964
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -196.679112919052614
|
|||
|
@@ 8 2 -196.673871504553091
|
|||
|
@@ 8 3 -195.612993729025078
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4322 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8661 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1339 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5596
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.694508 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.694515 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.058958 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.054943 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.058957 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.054943 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196841
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035406
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.5748 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9736 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0264 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6606
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.694832 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.694832 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.059129 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.052174 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.059129 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.052174 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9889
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196950
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034793
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.4428 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1405 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8595 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0375
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.007910 |
|
|||
|
| 2 7 | 3 1 | 72 | | 0.024650 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.007910 |
|
|||
|
| 3 6 | 3 1 | 57 | | 0.024650 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.706597 |
|
|||
|
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | 0.706596 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9999
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007496
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199859
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101788
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 70
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3378853055 9.1943268671
|
|||
|
2 0.3533283341 9.6145530514
|
|||
|
3 1.4127527742 38.4429585326
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -196.687853677478614
|
|||
|
@@ 8 2 -196.672410648889183
|
|||
|
@@ 8 3 -195.612986208781280
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1943 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9941 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2973 % / 0.7086 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9204
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.701499 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.701499 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.020845 |
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.028012 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.020845 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.025987 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.028012 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.025987 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9940
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198992
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020059
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.6146 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9224 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3153 % / 0.7623 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5810
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.701829 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.701829 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.021381 |
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.028425 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.021381 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.027863 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.028425 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.027863 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9946
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198919
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020762
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.4430 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4866 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 5.1958 % / 94.3176 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0699
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.014463 |
|
|||
|
| 2 7 | 3 1 | 72 | | -0.045413 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.014463 |
|
|||
|
| 3 6 | 3 1 | 57 | | 0.045413 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | -0.227907 |
|
|||
|
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | -0.686710 |
|
|||
|
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.686710 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9998
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013951
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199513
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 142
|
|||
|
Number of t2 amplitudes : 54733
|
|||
|
Total number of amplitudes in ccsd : 54875
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -197.0257389829876900
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -197.0189309823037718
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -197.0231569688236277
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -197.0239325210914956
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -197.0238803019618672
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -197.0238835497296748
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -197.0238828319066897
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -197.0238825697409482
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -197.0238825069213249
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -197.0238824874174952
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -197.0238824848164541
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -197.023882484816
|
|||
|
Final 2-norm of the CC vector function: 1.82183960D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -196.4934467705
|
|||
|
|
|||
|
Total RSTAR energy: -197.0257389830
|
|||
|
|
|||
|
Total CCSD energy: -197.0238824848
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 54875
|
|||
|
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 0.6285417548 17.1034911828
|
|||
|
2 0.7386459812 20.0995795903
|
|||
|
3 1.0059460357 27.3731840711
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -196.395340729982394
|
|||
|
@@ 1 2 -196.285236503589175
|
|||
|
@@ 1 3 -196.017936449146987
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1035 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5771 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4229 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3461
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | -0.696833 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.696834 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.060526 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.060524 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197562
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031131
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.0996 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9607 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0393 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6482
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.685788 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.685788 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.059089 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.087093 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.059089 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196937
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034867
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.3732 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6270 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.3730 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0794
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | -0.062808 |
|
|||
|
| 2 2 | 1 1 | 55 | | 0.029152 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.029175 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.326440 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.326826 |
|
|||
|
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.468140 |
|
|||
|
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.236943 |
|
|||
|
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.468717 |
|
|||
|
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | 0.237278 |
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | -0.305286 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9293
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015837
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199372
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 109608
|
|||
|
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 0.5893055826 16.0358206250
|
|||
|
2 0.6109682984 16.6252931077
|
|||
|
3 1.0679384421 29.0600832600
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -196.434576902225075
|
|||
|
@@ 1 2 -196.412914186421034
|
|||
|
@@ 1 3 -195.955944042738054
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0358 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3170 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3618 % / 0.3213 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.0583
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.697923 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.697923 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.039999 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9878
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199316
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016529
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6253 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1873 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1767 % / 0.6360 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0473
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.701434 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.701434 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.047526 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199186
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018030
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.0601 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.2065 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 97.4720 % / 0.3214 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1502
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | -0.093576 |
|
|||
|
| 2 2 | 1 1 | 55 | | -0.067325 |
|
|||
|
| 3 3 | 1 1 | 70 | | -0.067325 |
|
|||
|
| 5 5 | 1 1 | 85 | | 0.046726 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.967540 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.029709
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197781
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
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 0.3392155113 9.2305236070
|
|||
|
2 0.9690372476 26.3688448587
|
|||
|
3 1.0173952113 27.6847319888
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -196.684666973551344
|
|||
|
@@ 2 2 -196.054845237197611
|
|||
|
@@ 2 3 -196.006487273487608
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2305 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5716 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4284 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3074
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.979104 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.074818 |
|
|||
|
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.040455 |
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.097900 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196542
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037032
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.3688 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2121 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7879 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4594
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 2 1 | 82 | | 0.969156 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.091928 |
|
|||
|
| 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | -0.064322 |
|
|||
|
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.093695 |
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.049486 |
|
|||
|
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.047563 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9825
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195153
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043762
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.6847 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0910 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9090 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0302
|
|||
|
|
|||
|
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 | 31 | | 0.022125 |
|
|||
|
| 1 2 | 2 1 | 32 | | 0.008568 |
|
|||
|
| 2 1 | 1 2 | 16 | | -0.015713 |
|
|||
|
| 5 6 | 2 1 | 82 | | -0.008838 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.248080 |
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.468289 |
|
|||
|
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.773489 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9381
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006033
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199909
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
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 0.3260957369 8.8735163868
|
|||
|
2 0.9476628802 25.7872187344
|
|||
|
3 0.9804387063 26.6790943319
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -196.697786747888472
|
|||
|
@@ 2 2 -196.076219604625180
|
|||
|
@@ 2 3 -196.043443778501086
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8735 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9609 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2789 % / 0.7601 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7592
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.988460 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.030235 |
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.038444 |
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.042895 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9906
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198958
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020387
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.7872 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7607 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3403 % / 0.8990 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9271
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 2 1 | 82 | | 0.978639 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.035837 |
|
|||
|
| 2 5 1 5 | 15 17 2 1 | 30 101 | (+) 11630 | -0.022963 |
|
|||
|
| 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.033286 |
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.023917 |
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.033994 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9810
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198757
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022265
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.6791 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2378 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 56.2028 % / 43.5594 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0488
|
|||
|
|
|||
|
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 | 31 | | -0.031443 |
|
|||
|
| 2 1 | 1 2 | 16 | | 0.017631 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.031136 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.469762 |
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.707270 |
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.215574 |
|
|||
|
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.333768 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9386
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009752
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199762
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
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 0.3392155115 9.2305236131
|
|||
|
2 0.9690372477 26.3688448616
|
|||
|
3 1.0173952112 27.6847319864
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -196.684666973328149
|
|||
|
@@ 3 2 -196.054845237092451
|
|||
|
@@ 3 3 -196.006487273575885
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2305 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5716 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4284 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3074
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.979104 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.040455 |
|
|||
|
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.074818 |
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.097900 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196542
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037032
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.3688 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2121 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7879 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4594
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 2 1 | 90 | | 0.969156 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.091928 |
|
|||
|
| 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | -0.064322 |
|
|||
|
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.049486 |
|
|||
|
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.093695 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.047563 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9825
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195153
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043762
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.6847 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0910 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9090 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0302
|
|||
|
|
|||
|
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 | 39 | | 0.022125 |
|
|||
|
| 1 3 | 2 1 | 40 | | 0.008568 |
|
|||
|
| 3 1 | 1 2 | 16 | | -0.015713 |
|
|||
|
| 5 7 | 2 1 | 90 | | -0.008838 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.468286 |
|
|||
|
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.248077 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.773492 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9381
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006033
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199909
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
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 0.3260957363 8.8735163685
|
|||
|
2 0.9476628803 25.7872187364
|
|||
|
3 0.9804387069 26.6790943470
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -196.697786748559821
|
|||
|
@@ 3 2 -196.076219604552364
|
|||
|
@@ 3 3 -196.043443777945413
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8735 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9609 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2789 % / 0.7601 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7592
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.988460 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.038444 |
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.042895 |
|
|||
|
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.030235 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9906
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198958
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020387
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.7872 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7607 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3403 % / 0.8990 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9271
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 2 1 | 90 | | 0.978639 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.035837 |
|
|||
|
| 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.033286 |
|
|||
|
| 3 5 2 6 | 6 17 1 1 | 22 97 | (+) 24558 | 0.022963 |
|
|||
|
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.033994 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.023917 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9810
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198757
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022265
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.6791 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2378 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 56.2028 % / 43.5594 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0488
|
|||
|
|
|||
|
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 | 39 | | -0.031443 |
|
|||
|
| 3 1 | 1 2 | 16 | | 0.017632 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.031136 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.215635 |
|
|||
|
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.469701 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.707270 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.333829 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9386
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009752
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199762
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 50936
|
|||
|
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 0.6269881809 17.0612162853
|
|||
|
2 0.6285411767 17.1034754523
|
|||
|
3 0.9878442504 26.8806094367
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -196.396894303925649
|
|||
|
@@ 4 2 -196.395341308067600
|
|||
|
@@ 4 3 -196.036038234437768
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0612 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1131 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8869 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7999
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.694805 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.694805 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.054323 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.054323 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.054323 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.054323 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197092
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033982
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1035 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7122 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2878 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4236
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.693739 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.693739 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.064628 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.055891 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.064628 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.055891 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196685
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036265
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.8806 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0503 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9497 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0224
|
|||
|
|
|||
|
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 | 32 | | 0.014466 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.014466 |
|
|||
|
| 6 7 | 1 1 | 70 | | -0.006215 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.006215 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.787589 |
|
|||
|
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.350927 |
|
|||
|
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.350927 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9312
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004488
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199950
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101788
|
|||
|
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 0.6109682984 16.6252931077
|
|||
|
2 0.6264373961 17.0462286688
|
|||
|
3 0.9477277455 25.7889838086
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -196.412914186421034
|
|||
|
@@ 4 2 -196.397445088716580
|
|||
|
@@ 4 3 -196.076154739341490
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6253 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1873 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1767 % / 0.6360 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0473
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.701434 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.701434 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.026097 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.021429 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.026097 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.021429 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199186
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018030
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0462 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0668 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1811 % / 0.7521 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3034
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | -0.701800 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.701800 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.031270 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.021933 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.031270 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.021933 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9940
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199065
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019320
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.7890 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0367 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1467 % / 99.8166 %
|
|||
|
|
|||
|
||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 | 32 | | -0.007550 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.007550 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.010760 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.010760 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.797428 |
|
|||
|
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.345745 |
|
|||
|
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.345745 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9356
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003834
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199963
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 54417
|
|||
|
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 0.3512955640 9.5592385639
|
|||
|
2 0.3726329324 10.1398578939
|
|||
|
3 1.0950060639 29.7966307161
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -196.672586920794288
|
|||
|
@@ 5 2 -196.651249552377891
|
|||
|
@@ 5 3 -195.928876420951724
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.5592 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9135 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0865 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6035
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.694505 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.694505 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.039809 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.070742 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.039809 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.070742 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9889
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196889
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035137
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.1399 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6884 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3116 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4034
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.694136 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.694136 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.050693 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.069823 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.050693 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.069823 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196660
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036396
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.7966 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 9.1327 %
|
|||
|
|
|||
|
Double Excitation Contribution : 90.8673 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3170
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 87 | | 0.155170 |
|
|||
|
| 5 1 | 1 2 | 29 | | -0.256552 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.574231 |
|
|||
|
| 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.280856 |
|
|||
|
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | 0.574199 |
|
|||
|
| 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | 0.280840 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9524
|
|||
|
|
|||
|
Printed all single excitations greater than 0.060441
|
|||
|
|
|||
|
Printed all double excitations greater than 0.190649
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108691
|
|||
|
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 0.3228983664 8.7865115086
|
|||
|
2 0.3422843900 9.3140320446
|
|||
|
3 1.0423714720 28.3643706141
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -196.700984118427129
|
|||
|
@@ 5 2 -196.681598094844077
|
|||
|
@@ 5 3 -195.981511012815162
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7865 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1683 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2507 % / 0.5809 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9196
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.699923 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.699922 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.021474 |
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.020269 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.026298 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.020269 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.026298 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.021474 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9914
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199167
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018239
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3140 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0995 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2141 % / 0.6863 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4905
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.701660 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.701662 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.026667 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.026371 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.026667 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.026371 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199097
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018979
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.3644 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0016 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0732 % / 99.9252 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0040
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 3 1 | 89 | | -0.001091 |
|
|||
|
| 2 6 | 1 1 | 114 | | -0.001397 |
|
|||
|
| 2 6 | 2 1 | 115 | | 0.001312 |
|
|||
|
| 2 6 | 3 1 | 116 | | -0.000895 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.001394 |
|
|||
|
| 3 7 | 2 1 | 130 | | -0.001312 |
|
|||
|
| 3 7 | 3 1 | 131 | | 0.000897 |
|
|||
|
| 6 2 | 1 1 | 57 | | 0.001455 |
|
|||
|
| 7 3 | 1 1 | 72 | | -0.001467 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.673495 |
|
|||
|
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | 0.673498 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9525
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.000792
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199998
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
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 0.3391002687 9.2273876985
|
|||
|
2 0.4802856626 13.0692376961
|
|||
|
3 1.0251021976 27.8944497537
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -196.684782216073671
|
|||
|
@@ 6 2 -196.543596822197145
|
|||
|
@@ 6 3 -195.998780287203829
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2274 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9722 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0278 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6593
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.961227 |
|
|||
|
| 1 6 | 2 1 | 83 | | 0.200929 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.082592 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.060794 |
|
|||
|
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.037970 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196949
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034801
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0692 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7094 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2906 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4212
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | -0.199342 |
|
|||
|
| 1 6 | 2 1 | 83 | | 0.959154 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.088432 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.068092 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9860
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196682
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036280
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.8944 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7608 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2392 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4655
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 3 1 | 84 | | -0.695001 |
|
|||
|
| 4 7 | 1 1 | 109 | | -0.695004 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.043361 |
|
|||
|
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.043361 |
|
|||
|
| 2 5 5 5 | 1 19 1 1 | 67 103 | 28487 | 0.037327 |
|
|||
|
| 5 7 2 7 | 6 7 1 1 | 36 134 | 32052 | 0.037327 |
|
|||
|
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.043361 |
|
|||
|
| 7 5 2 7 | 13 9 1 1 | 29 97 | 50897 | -0.043362 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196734
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035996
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
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 0.3215757608 8.7505215793
|
|||
|
2 0.4768123906 12.9747251556
|
|||
|
3 1.0061851916 27.3796918351
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -196.702306724031104
|
|||
|
@@ 6 2 -196.547070094255872
|
|||
|
@@ 6 3 -196.017697293214383
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7505 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1094 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2335 % / 0.6571 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5494
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.975363 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.037104 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.024212 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.031529 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199107
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018874
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9747 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9791 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2648 % / 0.7561 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8462
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | 0.974752 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.041026 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.028005 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.035002 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198976
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020208
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.3797 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0278 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2467 % / 0.7254 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0927
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 3 1 | 84 | | 0.700123 |
|
|||
|
| 4 7 | 1 1 | 109 | | -0.700057 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.030384 |
|
|||
|
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.026543 |
|
|||
|
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | -0.030243 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9914
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199025
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019720
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
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 0.3391002687 9.2273876971
|
|||
|
2 0.4802856626 13.0692376954
|
|||
|
3 1.0251021976 27.8944497546
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -196.684782216123125
|
|||
|
@@ 7 2 -196.543596822221900
|
|||
|
@@ 7 3 -195.998780287171229
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2274 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9722 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0278 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6593
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.961227 |
|
|||
|
| 1 7 | 2 1 | 91 | | 0.200929 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.037970 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.082592 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.060794 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196949
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034801
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0692 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7094 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2906 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4212
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | -0.199342 |
|
|||
|
| 1 7 | 2 1 | 91 | | 0.959154 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.068092 |
|
|||
|
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.088432 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9860
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196682
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036280
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.8944 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7608 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2392 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4655
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 3 1 | 92 | | -0.695005 |
|
|||
|
| 4 6 | 1 1 | 82 | | 0.695000 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.043362 |
|
|||
|
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.043361 |
|
|||
|
| 7 5 1 5 | 15 17 1 1 | 15 101 | 37947 | -0.037327 |
|
|||
|
| 5 6 3 6 | 20 1 1 1 | 58 113 | 39382 | 0.037327 |
|
|||
|
| 6 6 3 5 | 14 11 1 1 | 45 76 | 49149 | 0.043360 |
|
|||
|
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | 0.043362 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196734
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035996
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
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 0.3215757606 8.7505215752
|
|||
|
2 0.4768123911 12.9747251715
|
|||
|
3 1.0061851904 27.3796918035
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -196.702306724184041
|
|||
|
@@ 7 2 -196.547070093671124
|
|||
|
@@ 7 3 -196.017697294373392
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7505 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1094 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2335 % / 0.6571 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5494
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.975363 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.024212 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.037104 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.031529 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199107
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018874
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9747 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9791 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2648 % / 0.7561 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8462
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | 0.974752 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.028005 |
|
|||
|
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.035002 |
|
|||
|
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.041026 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198976
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020208
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.3797 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0278 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2467 % / 0.7254 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0927
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 3 1 | 92 | | 0.700090 |
|
|||
|
| 4 6 | 1 1 | 82 | | 0.700090 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.026543 |
|
|||
|
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.030384 |
|
|||
|
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.030243 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9914
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199025
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019720
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 50936
|
|||
|
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 0.3512955030 9.5592369031
|
|||
|
2 0.3566923547 9.7060927088
|
|||
|
3 1.0758413700 29.2751328671
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -196.672586981824537
|
|||
|
@@ 8 2 -196.667190130104672
|
|||
|
@@ 8 3 -195.948041114851037
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.5592 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9135 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0865 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6035
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.694506 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.694506 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.059741 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.050809 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.059741 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.050809 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9884
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196889
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035137
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7061 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0587 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9413 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7444
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.694950 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.694950 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.059797 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.048100 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.059797 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.048100 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197037
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034300
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.2751 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0067 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9933 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0082
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 2 1 | 71 | | -0.002555 |
|
|||
|
| 2 7 | 3 1 | 72 | | 0.004479 |
|
|||
|
| 3 6 | 2 1 | 56 | | -0.002555 |
|
|||
|
| 3 6 | 3 1 | 57 | | 0.004479 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.602174 |
|
|||
|
| 1 8 6 6 | 8 3 1 1 | 89 83 | 21613 | 0.302746 |
|
|||
|
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | 0.602169 |
|
|||
|
| 3 5 5 6 | 15 11 1 1 | 81 91 | 35989 | 0.302744 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9532
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199993
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101788
|
|||
|
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 0.3422843979 9.3140322601
|
|||
|
2 0.3583790964 9.7519912849
|
|||
|
3 1.0256931816 27.9105312464
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -196.681598086924083
|
|||
|
@@ 8 2 -196.665503388418131
|
|||
|
@@ 8 3 -195.998189303202878
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3140 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0995 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2141 % / 0.6863 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4905
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.701661 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.701661 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.028277 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.024762 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.028277 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.024762 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199097
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018979
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7520 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0421 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2287 % / 0.7292 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1682
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.702071 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.702071 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.028176 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.025888 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.028176 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.025888 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9944
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199040
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019575
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.9105 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0102 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 90.4681 % / 9.5217 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0101
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.006180 |
|
|||
|
| 2 7 | 3 1 | 72 | | -0.002777 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.006180 |
|
|||
|
| 3 6 | 3 1 | 57 | | 0.002777 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.912070 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9121
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002019
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199990
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 142
|
|||
|
Number of t2 amplitudes : 54733
|
|||
|
Total number of amplitudes in ccsd : 54875
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -197.0238824848164541
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -197.0360307419771857
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -197.0357351158145036
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -197.0358547136451079
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -197.0358934857632960
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -197.0358845508354477
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -197.0358845043270151
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -197.0358846639952901
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -197.0358846306343708
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -197.0358846323629507
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -197.035884632363
|
|||
|
Final 2-norm of the CC vector function: 1.48101101D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -196.4934467705
|
|||
|
|
|||
|
Total RSTAR energy: -197.0238824848
|
|||
|
|
|||
|
Total CC3 energy: -197.0358846324
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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 >---------*
|
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|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------+
|
|||
|
! CC3 Excitation Energies !
|
|||
|
+--------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 54875
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.005946
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6292258575 17.1221065639
|
|||
|
2 0.7316210921 19.9084226344
|
|||
|
3 0.7364213265 20.0390436569
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -196.406658774840793
|
|||
|
@@ 1 2 -196.304263540218699
|
|||
|
@@ 1 3 -196.299463305822229
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1221 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7091 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2909 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4209
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | -0.693671 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.693671 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.073125 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.073125 |
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.036890 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.036890 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9878
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196682
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036282
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9084 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1999 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8001 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0448
|
|||
|
|
|||
|
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 | 55 | | 0.010060 |
|
|||
|
| 3 3 | 1 1 | 70 | | -0.010060 |
|
|||
|
| 6 6 | 1 1 | 113 | | -0.029902 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.029900 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.267299 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.267300 |
|
|||
|
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.550804 |
|
|||
|
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.224085 |
|
|||
|
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.550805 |
|
|||
|
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.224084 |
|
|||
|
| 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | -0.202824 |
|
|||
|
| 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | 0.202825 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9666
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008942
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199800
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.0390 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4744 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5256 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1349
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.677089 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.677089 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.074341 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.117576 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.074341 |
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.048909 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 129 114 | 35665 | -0.073029 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.048910 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194396
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047013
|
|||
|
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= 0.736421
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.629084 17.118233
|
|||
|
2 0.736098 20.030255
|
|||
|
3 0.752364 20.472857
|
|||
|
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= 0.752364
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.629091 17.118430
|
|||
|
2 0.736121 20.030867
|
|||
|
3 0.751258 20.442759
|
|||
|
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= 0.751258
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.629089 17.118379
|
|||
|
2 0.736117 20.030753
|
|||
|
3 0.751331 20.444749
|
|||
|
|
|||
|
Converged root to diff. -0.000073 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -196.284553894251417
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1184 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8098 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1902 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5087
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | -0.694037 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.694037 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.072097 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.072097 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196784
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035722
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.0308 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1220 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8780 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4159
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.679488 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.679488 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.073135 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.114603 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.073135 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 129 114 | 35665 | -0.057027 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9749
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195061
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044173
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.4447 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1414 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8586 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0376
|
|||
|
|
|||
|
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 | 55 | | 0.010544 |
|
|||
|
| 3 3 | 1 1 | 70 | | -0.010544 |
|
|||
|
| 6 6 | 1 1 | 113 | | -0.024335 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.024335 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.267826 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.267826 |
|
|||
|
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.548467 |
|
|||
|
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.230275 |
|
|||
|
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.548467 |
|
|||
|
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.230275 |
|
|||
|
| 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | -0.201960 |
|
|||
|
| 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | 0.201960 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9665
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007522
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199859
|
|||
|
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= 0.736117
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.629084 17.118259
|
|||
|
2 0.736099 20.030270
|
|||
|
|
|||
|
Converged root to diff. 0.000018 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -196.299785725063998
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1183 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8130 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1870 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5116
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | -0.694049 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.694049 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.072047 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.072047 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196787
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035704
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.0303 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1432 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8568 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4260
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.679565 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.679565 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.073070 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.114429 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.073070 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 129 114 | 35665 | -0.056323 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9750
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195083
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044076
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.629084
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.629030 17.116783
|
|||
|
|
|||
|
Converged root to diff. 0.000054 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -196.406854400916473
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1168 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8471 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1529 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5423
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | -0.694174 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.694174 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.071657 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.071657 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196822
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035513
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 109608
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.067938
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5930564856 16.1378878874
|
|||
|
2 0.6133508411 16.6901253936
|
|||
|
3 0.7746025158 21.0780066676
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -196.442828146780073
|
|||
|
@@ 1 2 -196.422533791228943
|
|||
|
@@ 1 3 -196.261282116557140
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1379 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0460 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5809 % / 0.3731 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1892
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.697025 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.697025 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.052149 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.027204 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9875
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199044
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019535
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6901 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8391 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2193 % / 0.9416 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2270
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.700141 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.700141 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.060575 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.032563 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9925
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198836
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021549
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0780 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.2004 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 98.6199 % / 0.1797 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1102
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.074189 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.074189 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.981801 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9874
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.021913
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198796
|
|||
|
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= 0.774603
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.592557 16.124308
|
|||
|
2 0.612989 16.680279
|
|||
|
3 0.802963 21.849736
|
|||
|
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= 0.802963
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.592599 16.125438
|
|||
|
2 0.613024 16.681231
|
|||
|
3 0.800527 21.783457
|
|||
|
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= 0.800527
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.592592 16.125260
|
|||
|
2 0.613017 16.681045
|
|||
|
3 0.800738 21.789188
|
|||
|
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= 0.800738
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.592593 16.125276
|
|||
|
2 0.613018 16.681061
|
|||
|
3 0.800720 21.788691
|
|||
|
|
|||
|
Converged root to diff. 0.000018 for root 3 in 5 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -196.235164931821998
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1253 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0829 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5471 % / 0.3700 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3941
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.697151 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.697151 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.050887 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.023819 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9875
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199081
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019153
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6811 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8855 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2161 % / 0.8985 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4193
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.700312 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.700312 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.059362 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.029118 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9926
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198882
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021114
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7887 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.8924 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 98.9182 % / 0.1895 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0949
|
|||
|
|
|||
|
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 | 55 | | -0.023166 |
|
|||
|
| 3 3 | 1 1 | 70 | | -0.023166 |
|
|||
|
| 6 6 | 1 1 | 113 | | 0.062360 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.062360 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.982497 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9870
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.018893
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199106
|
|||
|
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= 0.613018
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.592329 16.118084
|
|||
|
2 0.612820 16.675690
|
|||
|
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= 0.612820
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.592328 16.118070
|
|||
|
2 0.612820 16.675677
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -196.423064760701578
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1181 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1018 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5303 % / 0.3679 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5043
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.697216 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.697216 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.050156 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.022248 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9875
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199100
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018954
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6757 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9097 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2141 % / 0.8762 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5245
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.700400 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.700400 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.058562 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.027569 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9926
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198907
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020884
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.592328
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.592297 16.117233
|
|||
|
|
|||
|
Converged root to diff. 0.000031 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -196.443587187218498
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1172 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1031 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5293 % / 0.3676 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5119
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.697223 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.697223 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.050101 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.022198 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9875
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199101
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018941
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.017395
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3415386195 9.2937385973
|
|||
|
2 0.7313930577 19.9022175003
|
|||
|
3 0.8664660338 23.5777401502
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -196.694346012878640
|
|||
|
@@ 2 2 -196.304491574708663
|
|||
|
@@ 2 3 -196.169418598576897
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2937 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7027 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2973 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2282
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.969443 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.107413 |
|
|||
|
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.048105 |
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.131418 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194631
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046032
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9022 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0618 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9382 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0249
|
|||
|
|
|||
|
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 | 31 | | 0.016358 |
|
|||
|
| 5 6 | 1 1 | 81 | | 0.014499 |
|
|||
|
| 5 6 | 2 1 | 82 | | -0.009862 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.584601 |
|
|||
|
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.746281 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9483
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004973
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199938
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5777 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.6135 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.3865 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1638
|
|||
|
|
|||
|
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 | 31 | | 0.042337 |
|
|||
|
| 5 6 | 2 1 | 82 | | -0.151972 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.656137 |
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.479069 |
|
|||
|
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.415367 |
|
|||
|
| 7 1 2 7 | 14 8 1 1 | 30 97 | 50898 | 0.238306 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9562
|
|||
|
|
|||
|
Printed all single excitations greater than 0.032333
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197369
|
|||
|
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= 0.866466
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.341124 9.282449
|
|||
|
2 0.745955 20.298461
|
|||
|
3 0.878621 23.908486
|
|||
|
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= 0.878621
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.341156 9.283331
|
|||
|
2 0.744853 20.268486
|
|||
|
3 0.877702 23.883499
|
|||
|
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= 0.877702
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.341153 9.283242
|
|||
|
2 0.744936 20.270748
|
|||
|
3 0.877772 23.885401
|
|||
|
|
|||
|
Converged root to diff. -0.000070 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -196.158112252297570
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2832 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8398 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1602 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2871
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.970150 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.104970 |
|
|||
|
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.047693 |
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.129117 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194771
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045432
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2707 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0587 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9413 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0242
|
|||
|
|
|||
|
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 | 31 | | 0.016392 |
|
|||
|
| 1 2 | 2 1 | 32 | | 0.004917 |
|
|||
|
| 5 6 | 1 1 | 81 | | 0.013286 |
|
|||
|
| 5 6 | 2 1 | 82 | | -0.009866 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.577951 |
|
|||
|
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.748446 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9459
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004847
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199941
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8854 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.2153 %
|
|||
|
|
|||
|
Double Excitation Contribution : 96.7847 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1823
|
|||
|
|
|||
|
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 | 31 | | 0.044139 |
|
|||
|
| 5 6 | 2 1 | 82 | | -0.169838 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.659742 |
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.477613 |
|
|||
|
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.409871 |
|
|||
|
| 7 1 2 7 | 14 8 1 1 | 30 97 | 50898 | 0.227747 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9560
|
|||
|
|
|||
|
Printed all single excitations greater than 0.035863
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196758
|
|||
|
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= 0.744936
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.340836 9.274611
|
|||
|
2 0.756369 20.581852
|
|||
|
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= 0.756369
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.340863 9.275353
|
|||
|
2 0.755434 20.556392
|
|||
|
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= 0.755434
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.340860 9.275270
|
|||
|
2 0.755509 20.558449
|
|||
|
|
|||
|
Converged root to diff. -0.000076 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -196.280375508938960
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2753 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9431 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0569 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3330
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.970683 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.103122 |
|
|||
|
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.047365 |
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.127356 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9856
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194878
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044975
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.5584 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0568 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9432 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0238
|
|||
|
|
|||
|
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 | 31 | | 0.016444 |
|
|||
|
| 1 2 | 2 1 | 32 | | 0.005000 |
|
|||
|
| 5 6 | 1 1 | 81 | | 0.012416 |
|
|||
|
| 5 6 | 2 1 | 82 | | -0.009839 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.572814 |
|
|||
|
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.750083 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9441
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004765
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199943
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.340860
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.340089 9.254300
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.340089
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.340087 9.254249
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -196.695797228155612
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2542 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2119 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7881 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4593
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.972072 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.098296 |
|
|||
|
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.046453 |
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.122685 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9858
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195153
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043763
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
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= 0.980439
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3295674847 8.9679874493
|
|||
|
2 0.7166533923 19.5011308022
|
|||
|
3 0.7556973570 20.5635711266
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -196.706317147661736
|
|||
|
@@ 2 2 -196.319231240102823
|
|||
|
@@ 2 3 -196.280187275406263
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9680 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3638 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4507 % / 1.1856 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7535
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.985363 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.045177 |
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.054481 |
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.058730 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9896
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198357
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025583
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5011 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0548 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 88.7205 % / 11.2246 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0234
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 16 | | 0.005261 |
|
|||
|
| 5 6 | 1 1 | 81 | | 0.015078 |
|
|||
|
| 5 6 | 2 1 | 82 | | -0.016135 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | -0.225324 |
|
|||
|
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.224948 |
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.902850 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9576
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004683
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199945
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.5636 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5525 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 11.0395 % / 88.4080 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0745
|
|||
|
|
|||
|
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 | 31 | | -0.059297 |
|
|||
|
| 5 6 | 1 1 | 81 | | -0.022982 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.033963 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.621291 |
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.318511 |
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.346863 |
|
|||
|
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.500553 |
|
|||
|
| 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | -0.226595 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9565
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.014866
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199447
|
|||
|
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= 0.755697
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.328894 8.949652
|
|||
|
2 0.735502 20.014019
|
|||
|
3 0.773506 21.048156
|
|||
|
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= 0.773506
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.328938 8.950851
|
|||
|
2 0.734135 19.976830
|
|||
|
3 0.772208 21.012841
|
|||
|
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= 0.772208
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.328929 8.950627
|
|||
|
2 0.734235 19.979556
|
|||
|
3 0.772302 21.015418
|
|||
|
|
|||
|
Converged root to diff. -0.000095 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -196.263582198780227
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9506 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4275 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4315 % / 1.1410 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9115
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.985688 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.043507 |
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.052825 |
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.057131 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9897
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198421
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025080
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9796 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0514 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 86.7245 % / 13.2241 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0227
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 16 | | 0.005752 |
|
|||
|
| 5 6 | 1 1 | 81 | | 0.013384 |
|
|||
|
| 5 6 | 2 1 | 82 | | -0.016680 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | -0.226296 |
|
|||
|
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.244880 |
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.891131 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9517
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004533
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199949
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0154 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6028 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 13.0186 % / 86.3786 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0779
|
|||
|
|
|||
|
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 | 31 | | -0.061343 |
|
|||
|
| 5 6 | 1 1 | 81 | | -0.022013 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.037753 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.617916 |
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.345300 |
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.337591 |
|
|||
|
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.495240 |
|
|||
|
| 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | -0.215415 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9552
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015529
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199396
|
|||
|
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= 0.734235
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.328838 8.948148
|
|||
|
2 0.737123 20.058140
|
|||
|
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= 0.737123
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.328856 8.948634
|
|||
|
2 0.736907 20.052247
|
|||
|
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= 0.736907
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.328855 8.948597
|
|||
|
2 0.736923 20.052689
|
|||
|
|
|||
|
Converged root to diff. -0.000016 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -196.298961839348721
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9486 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4375 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4285 % / 1.1339 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9373
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.985742 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.043259 |
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.052571 |
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.056885 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9897
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198431
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.0527 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0510 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 86.3865 % / 13.5626 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0226
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 16 | | 0.005839 |
|
|||
|
| 5 6 | 1 1 | 81 | | 0.013137 |
|
|||
|
| 5 6 | 2 1 | 82 | | -0.016756 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | -0.226404 |
|
|||
|
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.248158 |
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.889153 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9507
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004514
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199949
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.328855
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.327954 8.924094
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.327954
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.327959 8.924214
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -196.707925802227464
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9242 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5239 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4030 % / 1.0731 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1699
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.986188 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.040992 |
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.050283 |
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.054656 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198518
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024299
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.017395
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3415386195 9.2937385973
|
|||
|
2 0.7313930577 19.9022175006
|
|||
|
3 0.8664660338 23.5777401504
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -196.694346012879777
|
|||
|
@@ 3 2 -196.304491574699568
|
|||
|
@@ 3 3 -196.169418598569024
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2937 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7027 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2973 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2282
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.969443 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.048105 |
|
|||
|
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.107413 |
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.131418 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194631
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046032
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9022 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0618 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9382 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0249
|
|||
|
|
|||
|
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 | 39 | | 0.016358 |
|
|||
|
| 5 7 | 1 1 | 89 | | 0.014499 |
|
|||
|
| 5 7 | 2 1 | 90 | | -0.009862 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.584601 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.746281 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9483
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004973
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199938
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5777 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.6135 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.3865 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1638
|
|||
|
|
|||
|
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 | 39 | | 0.042337 |
|
|||
|
| 5 7 | 2 1 | 90 | | -0.151972 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.479071 |
|
|||
|
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.656135 |
|
|||
|
| 6 2 3 5 | 15 10 1 1 | 46 76 | 49150 | 0.238303 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.415370 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9562
|
|||
|
|
|||
|
Printed all single excitations greater than 0.032333
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197369
|
|||
|
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= 0.866466
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.341124 9.282449
|
|||
|
2 0.745955 20.298461
|
|||
|
3 0.878621 23.908486
|
|||
|
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= 0.878621
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.341156 9.283331
|
|||
|
2 0.744853 20.268486
|
|||
|
3 0.877702 23.883499
|
|||
|
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= 0.877702
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.341153 9.283242
|
|||
|
2 0.744936 20.270748
|
|||
|
3 0.877772 23.885401
|
|||
|
|
|||
|
Converged root to diff. -0.000070 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -196.158112252297343
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2832 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8398 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1602 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2871
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.970150 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.047693 |
|
|||
|
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.104970 |
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.129117 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194771
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045432
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2707 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0587 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9413 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0242
|
|||
|
|
|||
|
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 | 39 | | 0.016392 |
|
|||
|
| 1 3 | 2 1 | 40 | | 0.004917 |
|
|||
|
| 5 7 | 1 1 | 89 | | 0.013286 |
|
|||
|
| 5 7 | 2 1 | 90 | | -0.009866 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.577951 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.748446 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9459
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004847
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199941
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8854 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.2153 %
|
|||
|
|
|||
|
Double Excitation Contribution : 96.7847 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1823
|
|||
|
|
|||
|
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 | 39 | | 0.044139 |
|
|||
|
| 5 7 | 2 1 | 90 | | -0.169838 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.477615 |
|
|||
|
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.659740 |
|
|||
|
| 6 2 3 5 | 15 10 1 1 | 46 76 | 49150 | 0.227745 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.409873 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9560
|
|||
|
|
|||
|
Printed all single excitations greater than 0.035863
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196758
|
|||
|
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= 0.744936
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.340836 9.274611
|
|||
|
2 0.756369 20.581852
|
|||
|
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= 0.756369
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.340863 9.275353
|
|||
|
2 0.755434 20.556392
|
|||
|
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= 0.755434
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.340860 9.275270
|
|||
|
2 0.755509 20.558449
|
|||
|
|
|||
|
Converged root to diff. -0.000076 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -196.280375508938789
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2753 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9431 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0569 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3330
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.970683 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.047365 |
|
|||
|
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.103122 |
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.127356 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9856
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194878
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044975
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.5584 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0568 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9432 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0238
|
|||
|
|
|||
|
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 | 39 | | 0.016444 |
|
|||
|
| 1 3 | 2 1 | 40 | | 0.005000 |
|
|||
|
| 5 7 | 1 1 | 89 | | 0.012416 |
|
|||
|
| 5 7 | 2 1 | 90 | | -0.009839 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.572814 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.750083 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9441
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004765
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199943
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.340860
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.340089 9.254300
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.340089
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.340087 9.254249
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -196.695797228155499
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2542 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2119 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7881 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4593
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.972072 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.046453 |
|
|||
|
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.098296 |
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.122685 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9858
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195153
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043763
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
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= 0.980439
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3295674836 8.9679874181
|
|||
|
2 0.7166533921 19.5011307967
|
|||
|
3 0.7556973564 20.5635711127
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -196.706317148808608
|
|||
|
@@ 3 2 -196.319231240302088
|
|||
|
@@ 3 3 -196.280187275918280
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9680 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3638 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4507 % / 1.1856 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7535
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.985363 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.054481 |
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.058730 |
|
|||
|
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.045177 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9896
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198357
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025583
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5011 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0548 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 88.7205 % / 11.2246 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0234
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 16 | | 0.005261 |
|
|||
|
| 5 7 | 1 1 | 89 | | 0.015078 |
|
|||
|
| 5 7 | 2 1 | 90 | | -0.016135 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.224942 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.902850 |
|
|||
|
| 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | 0.225324 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9576
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004683
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199945
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.5636 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5525 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 11.0395 % / 88.4080 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0745
|
|||
|
|
|||
|
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 | 39 | | -0.059297 |
|
|||
|
| 5 7 | 1 1 | 89 | | -0.022982 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.033963 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.346981 |
|
|||
|
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.621174 |
|
|||
|
| 6 2 3 5 | 15 10 1 1 | 46 76 | (-) 49150 | -0.226477 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.318511 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.500670 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9565
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.014866
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199447
|
|||
|
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= 0.755697
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.328894 8.949652
|
|||
|
2 0.735502 20.014019
|
|||
|
3 0.773506 21.048156
|
|||
|
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= 0.773506
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.328938 8.950851
|
|||
|
2 0.734135 19.976830
|
|||
|
3 0.772208 21.012841
|
|||
|
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= 0.772208
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.328929 8.950627
|
|||
|
2 0.734235 19.979556
|
|||
|
3 0.772302 21.015418
|
|||
|
|
|||
|
Converged root to diff. -0.000095 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -196.263582198683622
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9506 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4275 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4315 % / 1.1410 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9115
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.985688 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.052825 |
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.057131 |
|
|||
|
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.043507 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9897
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198421
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025080
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9796 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0514 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 86.7245 % / 13.2241 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0227
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 16 | | 0.005752 |
|
|||
|
| 5 7 | 1 1 | 89 | | 0.013384 |
|
|||
|
| 5 7 | 2 1 | 90 | | -0.016680 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.244876 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.891131 |
|
|||
|
| 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | 0.226296 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9517
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004533
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199949
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0154 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6028 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 13.0186 % / 86.3786 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0779
|
|||
|
|
|||
|
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 | 39 | | -0.061343 |
|
|||
|
| 5 7 | 1 1 | 89 | | -0.022013 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.037753 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.337716 |
|
|||
|
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.617791 |
|
|||
|
| 6 2 3 5 | 15 10 1 1 | 46 76 | (-) 49150 | -0.215290 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.345300 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.495366 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9552
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015529
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199396
|
|||
|
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= 0.734235
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.328838 8.948148
|
|||
|
2 0.737123 20.058140
|
|||
|
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= 0.737123
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.328856 8.948634
|
|||
|
2 0.736907 20.052247
|
|||
|
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= 0.736907
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.328855 8.948597
|
|||
|
2 0.736923 20.052689
|
|||
|
|
|||
|
Converged root to diff. -0.000016 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -196.298961839365347
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9486 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4375 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4285 % / 1.1339 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9373
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.985742 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.052571 |
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.056885 |
|
|||
|
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.043259 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9897
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198431
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.0527 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0510 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 86.3865 % / 13.5626 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0226
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 16 | | 0.005839 |
|
|||
|
| 5 7 | 1 1 | 89 | | 0.013137 |
|
|||
|
| 5 7 | 2 1 | 90 | | -0.016756 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.248157 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.889153 |
|
|||
|
| 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | 0.226404 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9507
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004514
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199949
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.328855
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.327954 8.924094
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.327954
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.327959 8.924214
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -196.707925802226129
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9242 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5239 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4030 % / 1.0731 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1699
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.986188 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.050283 |
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.054656 |
|
|||
|
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.040992 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198518
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024299
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 50936
|
|||
|
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= 0.987844
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6285478628 17.1036573877
|
|||
|
2 0.6292168755 17.1218621508
|
|||
|
3 0.7331678283 19.9505114659
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -196.407336769612130
|
|||
|
@@ 4 2 -196.406667756857019
|
|||
|
@@ 4 3 -196.302716804074464
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1037 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9043 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0957 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8390
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.690408 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.690408 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.067444 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.067444 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.067444 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.067444 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195861
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040476
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1219 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3157 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6843 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5109
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.688656 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.688656 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.077605 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.067426 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.077605 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.067426 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195260
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043286
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9505 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1048 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8952 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0324
|
|||
|
|
|||
|
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 | 32 | | 0.007434 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.007434 |
|
|||
|
| 6 7 | 1 1 | 70 | | -0.021596 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.021596 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.809617 |
|
|||
|
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.345614 |
|
|||
|
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.345614 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9463
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006474
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199895
|
|||
|
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= 0.733168
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.628289 17.096603
|
|||
|
2 0.629082 17.118199
|
|||
|
3 0.752589 20.478981
|
|||
|
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= 0.752589
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.628310 17.097172
|
|||
|
2 0.629094 17.118524
|
|||
|
3 0.751242 20.442346
|
|||
|
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= 0.751242
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.628308 17.097127
|
|||
|
2 0.629093 17.118494
|
|||
|
3 0.751336 20.444904
|
|||
|
|
|||
|
Converged root to diff. -0.000094 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -196.284548209157464
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0971 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0296 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9704 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9180
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.690865 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.690865 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.066419 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.066419 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.066419 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.066419 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9860
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195989
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039852
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1185 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4732 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5268 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5925
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.689230 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.689230 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.076585 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.066639 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.076585 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.066639 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195421
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042552
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.4449 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0767 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9233 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0277
|
|||
|
|
|||
|
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 | 32 | | 0.007767 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.007767 |
|
|||
|
| 6 7 | 1 1 | 70 | | -0.017923 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.017923 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.807935 |
|
|||
|
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.346028 |
|
|||
|
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.346028 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9450
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005540
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199923
|
|||
|
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= 0.629093
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.628194 17.094031
|
|||
|
2 0.629030 17.116768
|
|||
|
|
|||
|
Converged root to diff. 0.000063 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -196.406854963321535
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0940 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0829 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9171 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9527
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.691058 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.691058 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.065916 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.065916 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.065916 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.065916 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196044
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039583
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1168 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5383 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4617 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6274
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.689467 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.689467 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.076098 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.066235 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.076098 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.066235 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195487
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042245
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.628194
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.628193 17.094003
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -196.407691570896674
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0940 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0829 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9171 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9527
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.691058 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.691058 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.065916 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.065916 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.065916 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.065916 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196044
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039583
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101788
|
|||
|
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= 0.947728
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6131982748 16.6859738519
|
|||
|
2 0.6275392066 17.0762104569
|
|||
|
3 0.6869315037 18.6923570741
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -196.422686357582307
|
|||
|
@@ 4 2 -196.408345425789435
|
|||
|
@@ 4 3 -196.348953128627159
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6860 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8622 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2178 % / 0.9200 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3216
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.700225 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.700225 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.032964 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.027019 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.032964 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.027019 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198859
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021333
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0762 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6325 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2250 % / 1.1425 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4927
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | -0.700213 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.700213 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.023696 |
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.038317 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.026580 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.038317 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.026580 |
|
|||
|
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.026634 |
|
|||
|
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.026634 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9934
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198628
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023388
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6924 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7612 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0809 % / 99.1579 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0876
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.061526 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.061526 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.813187 |
|
|||
|
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.341629 |
|
|||
|
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.341629 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9499
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017449
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199237
|
|||
|
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= 0.686932
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.612893 16.677666
|
|||
|
2 0.627413 17.072789
|
|||
|
3 0.707422 19.249943
|
|||
|
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= 0.707422
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.612913 16.678216
|
|||
|
2 0.627422 17.073021
|
|||
|
3 0.705961 19.210189
|
|||
|
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= 0.705961
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.612909 16.678111
|
|||
|
2 0.627418 17.072926
|
|||
|
3 0.706066 19.213043
|
|||
|
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= 0.706066
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.612910 16.678119
|
|||
|
2 0.627419 17.072933
|
|||
|
3 0.706059 19.212838
|
|||
|
|
|||
|
Converged root to diff. 0.000008 for root 3 in 5 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -196.329825809336882
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6781 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8988 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2151 % / 0.8861 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4767
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.700360 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.700360 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.032383 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.026552 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.032383 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.026552 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9922
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198896
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020988
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0729 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6976 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2220 % / 1.0804 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7054
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | -0.700448 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.700448 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.037716 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.026303 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.037716 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.026303 |
|
|||
|
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.023646 |
|
|||
|
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.023646 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9933
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198693
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022824
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2128 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4105 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0871 % / 99.5023 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0642
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.045091 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.045091 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.812660 |
|
|||
|
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.342883 |
|
|||
|
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.342883 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9485
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012814
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199589
|
|||
|
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= 0.627419
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.612834 16.676060
|
|||
|
2 0.627384 17.071994
|
|||
|
|
|||
|
Converged root to diff. 0.000034 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -196.408500370386520
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6761 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9080 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2142 % / 0.8778 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5170
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.700394 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.700394 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.032212 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.026409 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.032212 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.026409 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9923
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198905
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020900
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0720 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7123 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2210 % / 1.0668 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7553
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | -0.700502 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.700502 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.037549 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.026202 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.037549 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.026202 |
|
|||
|
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.023038 |
|
|||
|
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.023038 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9933
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198708
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022696
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.612834
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.612797 16.675065
|
|||
|
|
|||
|
Converged root to diff. 0.000037 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -196.423087262955107
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6751 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9080 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2142 % / 0.8778 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5170
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.700394 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.700394 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.032212 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.026409 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.032212 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.026409 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9923
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198905
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020900
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 54417
|
|||
|
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= 1.095006
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3544066799 9.6438963336
|
|||
|
2 0.3752277907 10.2104675799
|
|||
|
3 0.7812760535 21.2596028652
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -196.681477952452525
|
|||
|
@@ 5 2 -196.660656841629702
|
|||
|
@@ 5 3 -196.254608578886717
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.6439 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5336 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4664 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6248
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.689512 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.689509 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.057024 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.091593 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.057023 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.091592 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9870
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195483
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042268
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2105 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0459 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9541 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3801
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.688222 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.688230 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.072383 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.092040 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.072382 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.092042 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194983
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044516
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.2596 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0179 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9821 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0134
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.008369 |
|
|||
|
| 2 6 | 3 1 | 116 | | -0.003906 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.008371 |
|
|||
|
| 3 7 | 3 1 | 131 | | 0.003907 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | -0.616802 |
|
|||
|
| 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | -0.301628 |
|
|||
|
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | 0.616803 |
|
|||
|
| 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | 0.301628 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002678
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199982
|
|||
|
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= 0.781276
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.353575 9.621274
|
|||
|
2 0.374301 10.185258
|
|||
|
3 0.811792 22.089975
|
|||
|
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= 0.811792
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.353646 9.623197
|
|||
|
2 0.374379 10.187365
|
|||
|
3 0.809180 22.018907
|
|||
|
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= 0.809180
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.353639 9.622997
|
|||
|
2 0.374370 10.187132
|
|||
|
3 0.809406 22.025061
|
|||
|
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= 0.809406
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.353639 9.623015
|
|||
|
2 0.374371 10.187152
|
|||
|
3 0.809387 22.024529
|
|||
|
|
|||
|
Converged root to diff. 0.000020 for root 3 in 5 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -196.226498069842563
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.6230 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7093 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2907 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7230
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.690145 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.690145 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.054588 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.089082 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.054588 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.089082 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9871
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195662
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041428
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.1872 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2699 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7301 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4879
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.689033 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.689033 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.069282 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.089179 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.069282 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.089179 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9874
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195213
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043498
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0245 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0138 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9862 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0117
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.007004 |
|
|||
|
| 2 6 | 3 1 | 116 | | -0.003876 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.007004 |
|
|||
|
| 3 7 | 3 1 | 131 | | 0.003876 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | -0.614694 |
|
|||
|
| 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | -0.302938 |
|
|||
|
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | 0.614695 |
|
|||
|
| 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | 0.302939 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9692
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002347
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199986
|
|||
|
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= 0.374371
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.352820 9.600711
|
|||
|
2 0.373482 10.162966
|
|||
|
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= 0.373482
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.352818 9.600662
|
|||
|
2 0.373480 10.162909
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -196.662404577448683
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.6007 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9005 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0995 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8366
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.690836 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.690836 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.051986 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.086267 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.051986 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.086267 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195858
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040495
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.1629 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5084 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4916 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6113
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.689892 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.689892 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.065984 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.086045 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.065984 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.086045 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195457
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042387
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.352818
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.352786 9.599787
|
|||
|
|
|||
|
Converged root to diff. 0.000032 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -196.683098926179611
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.5998 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9081 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0919 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8413
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.690864 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.690864 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.051885 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.086156 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.051885 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.086156 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195865
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040457
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108691
|
|||
|
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= 1.042371
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3277212096 8.9177477482
|
|||
|
2 0.3463075560 9.4235079606
|
|||
|
3 0.7548823532 20.5413937468
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -196.708163422763903
|
|||
|
@@ 5 2 -196.689577076381880
|
|||
|
@@ 5 3 -196.281002279143962
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9177 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7837 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3803 % / 0.8359 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0122
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.698559 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.698559 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.030605 |
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.028328 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.034840 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.028328 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.034840 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.030605 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198780
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022057
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4235 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6808 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3133 % / 1.0059 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6488
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.700141 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.700141 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.024618 |
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.036728 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.035168 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.036728 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.035168 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.024618 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9934
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198676
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022972
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.5414 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0119 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0339 % / 99.9541 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0109
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | -0.007465 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.007465 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.686405 |
|
|||
|
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | 0.686405 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9708
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002185
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199988
|
|||
|
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= 0.754882
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.326801 8.892718
|
|||
|
2 0.345462 9.400505
|
|||
|
3 0.781935 21.277535
|
|||
|
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= 0.781935
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.326880 8.894866
|
|||
|
2 0.345534 9.402467
|
|||
|
3 0.779669 21.215875
|
|||
|
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= 0.779669
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.326869 8.894559
|
|||
|
2 0.345523 9.402162
|
|||
|
3 0.779861 21.221093
|
|||
|
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= 0.779861
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.326870 8.894585
|
|||
|
2 0.345524 9.402188
|
|||
|
3 0.779845 21.220653
|
|||
|
|
|||
|
Converged root to diff. 0.000016 for root 3 in 5 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -196.256039978291284
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8946 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8302 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3639 % / 0.8059 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1915
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.698723 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.698723 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.029450 |
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.027317 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.033849 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.027317 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.033849 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.029450 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198827
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021632
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4022 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7309 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3009 % / 0.9682 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8202
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.700320 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.700320 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.023580 |
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.035530 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.034142 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.035530 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.034142 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.023580 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9934
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198727
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022531
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.2207 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0092 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0370 % / 99.9538 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0096
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | -0.006482 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.006482 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.684931 |
|
|||
|
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | 0.684931 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9687
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001919
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199991
|
|||
|
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= 0.345524
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.325860 8.867091
|
|||
|
2 0.344600 9.377044
|
|||
|
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= 0.344600
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.325856 8.867001
|
|||
|
2 0.344597 9.376953
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -196.691287944866417
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8670 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8853 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3446 % / 0.7701 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4186
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.698920 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.698920 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.028078 |
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.026114 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.032647 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.026114 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.032647 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.028078 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9910
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198882
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021116
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3770 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7905 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2863 % / 0.9232 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0378
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.700535 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.700535 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.022363 |
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.034087 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.032896 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.034087 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.032896 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.022363 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198787
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021995
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.325856
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.325828 8.866242
|
|||
|
|
|||
|
Converged root to diff. 0.000028 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -196.710056236458314
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8662 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8872 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3440 % / 0.7688 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4267
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.698927 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.698927 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.028038 |
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.026077 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.032609 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.026077 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.032609 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.028038 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9910
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198884
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021098
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.025102
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3409995055 9.2790685607
|
|||
|
2 0.4818108081 13.1107390163
|
|||
|
3 0.7725791050 21.0229468598
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -196.694885126821305
|
|||
|
@@ 6 2 -196.554073824243346
|
|||
|
@@ 6 3 -196.263305527322302
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2791 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7023 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2977 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7189
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.955915 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.107100 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.083924 |
|
|||
|
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.045185 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9666
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195655
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041462
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.1107 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9960 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0040 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3571
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | 0.951820 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.045926 |
|
|||
|
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.115844 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.094187 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9646
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194932
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044739
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0229 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2928 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7072 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0542
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | 0.047698 |
|
|||
|
| 1 6 | 3 1 | 84 | | -0.014111 |
|
|||
|
| 1 6 | 4 1 | 85 | | 0.013825 |
|
|||
|
| 4 7 | 1 1 | 109 | | 0.014111 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.362994 |
|
|||
|
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.344620 |
|
|||
|
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.827132 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9683
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010822
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199707
|
|||
|
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= 0.772579
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.340456 9.264289
|
|||
|
2 0.481373 13.098820
|
|||
|
3 0.800507 21.782906
|
|||
|
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= 0.800507
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.340511 9.265766
|
|||
|
2 0.481418 13.100040
|
|||
|
3 0.797744 21.707717
|
|||
|
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= 0.797744
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.340504 9.265579
|
|||
|
2 0.481411 13.099853
|
|||
|
3 0.798017 21.715156
|
|||
|
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= 0.798017
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.340504 9.265597
|
|||
|
2 0.481411 13.099872
|
|||
|
3 0.797992 21.714454
|
|||
|
|
|||
|
Converged root to diff. 0.000026 for root 3 in 5 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -196.237893122789274
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2656 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8285 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1715 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7930
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.956431 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.104741 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.081450 |
|
|||
|
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.044624 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9666
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195784
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040848
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0999 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1902 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8098 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4487
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | 0.952647 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.113246 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.091564 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9637
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195131
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043862
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7145 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1969 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8031 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0444
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | 0.036818 |
|
|||
|
| 1 6 | 3 1 | 84 | | -0.014008 |
|
|||
|
| 1 6 | 4 1 | 85 | | 0.012829 |
|
|||
|
| 4 7 | 1 1 | 109 | | 0.014008 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.406423 |
|
|||
|
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.287527 |
|
|||
|
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.824089 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9638
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008876
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199803
|
|||
|
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= 0.481411
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.339984 9.251431
|
|||
|
2 0.480959 13.087556
|
|||
|
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= 0.480959
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.339983 9.251407
|
|||
|
2 0.480958 13.087529
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -196.554926766707240
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2514 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9656 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0344 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8771
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.956996 |
|
|||
|
| 1 6 | 2 1 | 83 | | 0.196067 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.102116 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.078766 |
|
|||
|
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.043959 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9863
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195924
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040172
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0875 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3918 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6082 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5498
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | 0.953509 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.110344 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.088649 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9640
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195337
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042933
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.339983
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.339797 9.246337
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.339797
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.339796 9.246328
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -196.696088309644892
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2463 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0151 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9849 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9087
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.957233 |
|
|||
|
| 1 6 | 2 1 | 83 | | 0.196169 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.101153 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.077793 |
|
|||
|
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.043709 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195975
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039924
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.006185
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3245367223 8.8310934398
|
|||
|
2 0.4791719851 13.0389329891
|
|||
|
3 0.7629077206 20.7597751022
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -196.711347910096180
|
|||
|
@@ 6 2 -196.556712647267915
|
|||
|
@@ 6 3 -196.272976911757070
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8311 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7225 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3355 % / 0.9420 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7907
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.973767 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.049084 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.034723 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.042864 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198718
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022606
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0389 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3893 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4397 % / 1.1710 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8156
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | 0.972369 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.054390 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.040093 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.048162 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198383
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025383
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7598 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3966 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.5328 % / 96.0706 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0631
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.038456 |
|
|||
|
| 1 6 | 2 1 | 83 | | -0.028264 |
|
|||
|
| 1 6 | 3 1 | 84 | | -0.028373 |
|
|||
|
| 4 7 | 1 1 | 109 | | 0.028374 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.589786 |
|
|||
|
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.725873 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9374
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012596
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199603
|
|||
|
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= 0.762908
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.323934 8.814697
|
|||
|
2 0.478683 13.025639
|
|||
|
3 0.787197 21.420733
|
|||
|
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= 0.787197
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.323984 8.816057
|
|||
|
2 0.478730 13.026904
|
|||
|
3 0.785013 21.361293
|
|||
|
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= 0.785013
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.323974 8.815793
|
|||
|
2 0.478719 13.026600
|
|||
|
3 0.785211 21.366685
|
|||
|
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= 0.785211
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.323975 8.815817
|
|||
|
2 0.478720 13.026628
|
|||
|
3 0.785193 21.366196
|
|||
|
|
|||
|
Converged root to diff. 0.000018 for root 3 in 5 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -196.250691352485774
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8158 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7606 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3252 % / 0.9143 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9264
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.973913 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.047912 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.033550 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.041734 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198757
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022266
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0266 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4586 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4168 % / 1.1246 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9923
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | 0.972640 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.053144 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.038859 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.046886 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9760
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198453
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024830
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.3662 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4063 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.3349 % / 98.2588 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0639
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.038282 |
|
|||
|
| 1 6 | 2 1 | 83 | | -0.038140 |
|
|||
|
| 1 6 | 3 1 | 84 | | -0.023191 |
|
|||
|
| 4 7 | 1 1 | 109 | | 0.023194 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.531679 |
|
|||
|
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.764962 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9337
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012748
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199593
|
|||
|
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= 0.478720
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.323393 8.799984
|
|||
|
2 0.478215 13.012882
|
|||
|
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= 0.478215
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.323392 8.799935
|
|||
|
2 0.478213 13.012825
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -196.557672101262114
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7999 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8014 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3142 % / 0.8844 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0792
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.974077 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.046647 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.032319 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.040495 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198798
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021896
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0128 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5294 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3943 % / 1.0763 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1853
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | 0.972919 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.051758 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.037501 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.045477 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198524
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024254
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.323392
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.323153 8.793448
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.323153
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.323153 8.793427
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -196.712732108105001
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7934 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8183 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3097 % / 0.8720 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1447
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.974158 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.046115 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.031805 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.039984 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198815
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021741
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.025102
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3409995055 9.2790685607
|
|||
|
2 0.4818108081 13.1107390162
|
|||
|
3 0.7725791050 21.0229468597
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -196.694885126821077
|
|||
|
@@ 7 2 -196.554073824243545
|
|||
|
@@ 7 3 -196.263305527326082
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2791 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7023 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2977 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7189
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.955915 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.045185 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.107100 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.083924 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9666
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195655
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041462
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.1107 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9960 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0040 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3571
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | 0.951820 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.045926 |
|
|||
|
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.094187 |
|
|||
|
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.115844 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9646
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194932
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044739
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0229 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2928 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7072 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0542
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | 0.047698 |
|
|||
|
| 1 7 | 3 1 | 92 | | 0.014111 |
|
|||
|
| 1 7 | 4 1 | 93 | | 0.013825 |
|
|||
|
| 4 6 | 1 1 | 82 | | 0.014111 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.344620 |
|
|||
|
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.362994 |
|
|||
|
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | -0.827132 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9683
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010822
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199707
|
|||
|
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= 0.772579
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.340456 9.264289
|
|||
|
2 0.481373 13.098820
|
|||
|
3 0.800507 21.782906
|
|||
|
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= 0.800507
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.340511 9.265766
|
|||
|
2 0.481418 13.100040
|
|||
|
3 0.797744 21.707717
|
|||
|
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= 0.797744
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.340504 9.265579
|
|||
|
2 0.481411 13.099853
|
|||
|
3 0.798017 21.715156
|
|||
|
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= 0.798017
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.340504 9.265597
|
|||
|
2 0.481411 13.099872
|
|||
|
3 0.797992 21.714454
|
|||
|
|
|||
|
Converged root to diff. 0.000026 for root 3 in 5 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -196.237893122788932
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2656 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8285 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1715 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7930
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.956431 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.044624 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.104741 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.081450 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9666
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195784
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040848
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0999 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1902 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8098 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4487
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | 0.952647 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.091564 |
|
|||
|
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.113246 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9637
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195131
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043862
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7145 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1969 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8031 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0444
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | 0.036818 |
|
|||
|
| 1 7 | 3 1 | 92 | | 0.014008 |
|
|||
|
| 1 7 | 4 1 | 93 | | 0.012829 |
|
|||
|
| 4 6 | 1 1 | 82 | | 0.014008 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.287527 |
|
|||
|
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.406423 |
|
|||
|
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | -0.824089 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9638
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008876
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199803
|
|||
|
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= 0.481411
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.339984 9.251431
|
|||
|
2 0.480959 13.087556
|
|||
|
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= 0.480959
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.339983 9.251407
|
|||
|
2 0.480958 13.087529
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -196.554926766707212
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2514 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9656 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0344 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8771
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.956996 |
|
|||
|
| 1 7 | 2 1 | 91 | | 0.196067 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.043959 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.102116 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.078766 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9863
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195924
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040172
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0875 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3918 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6082 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5498
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | 0.953509 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.088649 |
|
|||
|
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.110344 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9640
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195337
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042933
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.339983
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.339797 9.246337
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.339797
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.339796 9.246328
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -196.696088309644864
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2463 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0151 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9849 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9087
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.957233 |
|
|||
|
| 1 7 | 2 1 | 91 | | 0.196169 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.043709 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.101153 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.077793 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195975
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039924
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.006185
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3245367223 8.8310934398
|
|||
|
2 0.4791719851 13.0389329890
|
|||
|
3 0.7629077207 20.7597751053
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -196.711347910096748
|
|||
|
@@ 7 2 -196.556712647272036
|
|||
|
@@ 7 3 -196.272976911641564
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8311 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7225 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3355 % / 0.9420 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7907
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.973767 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.034723 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.049084 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.042864 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198718
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022606
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0389 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3893 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4397 % / 1.1710 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8156
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | 0.972369 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.040093 |
|
|||
|
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.048162 |
|
|||
|
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.054390 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198383
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025383
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7598 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3966 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.5328 % / 96.0706 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0631
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | -0.038456 |
|
|||
|
| 1 7 | 2 1 | 91 | | 0.028264 |
|
|||
|
| 1 7 | 3 1 | 92 | | -0.028373 |
|
|||
|
| 4 6 | 1 1 | 82 | | -0.028373 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.589777 |
|
|||
|
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | -0.725881 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9374
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012596
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199603
|
|||
|
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= 0.762908
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.323934 8.814697
|
|||
|
2 0.478683 13.025639
|
|||
|
3 0.787197 21.420733
|
|||
|
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= 0.787197
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.323984 8.816057
|
|||
|
2 0.478730 13.026904
|
|||
|
3 0.785013 21.361293
|
|||
|
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= 0.785013
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.323974 8.815793
|
|||
|
2 0.478719 13.026600
|
|||
|
3 0.785211 21.366685
|
|||
|
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= 0.785211
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.323975 8.815817
|
|||
|
2 0.478720 13.026628
|
|||
|
3 0.785193 21.366196
|
|||
|
|
|||
|
Converged root to diff. 0.000018 for root 3 in 5 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -196.250691352825271
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8158 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7606 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3252 % / 0.9143 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9264
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.973913 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.033550 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.047912 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.041734 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198757
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022266
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0266 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4586 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4168 % / 1.1246 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9923
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | 0.972640 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.038859 |
|
|||
|
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.046886 |
|
|||
|
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.053144 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9760
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198453
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024830
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.3662 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4063 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.3348 % / 98.2589 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0639
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | -0.038282 |
|
|||
|
| 1 7 | 2 1 | 91 | | 0.038140 |
|
|||
|
| 1 7 | 3 1 | 92 | | -0.023193 |
|
|||
|
| 4 6 | 1 1 | 82 | | -0.023193 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.531657 |
|
|||
|
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | -0.764986 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9337
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012748
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199593
|
|||
|
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= 0.478720
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.323393 8.799984
|
|||
|
2 0.478215 13.012882
|
|||
|
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= 0.478215
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.323392 8.799935
|
|||
|
2 0.478213 13.012825
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -196.557672101260096
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7999 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8014 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3142 % / 0.8844 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0792
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.974077 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.032319 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.046647 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.040495 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198798
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021896
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0128 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5294 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3943 % / 1.0763 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1853
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | 0.972919 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.037501 |
|
|||
|
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.045477 |
|
|||
|
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.051758 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198524
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024254
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.323392
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.323153 8.793448
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.323153
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.323153 8.793427
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -196.712732108106394
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7934 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8183 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3097 % / 0.8720 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1447
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.974158 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.031805 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.046115 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.039984 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198815
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021741
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 50936
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.075841
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3543476082 9.6422889113
|
|||
|
2 0.3599907580 9.7958468272
|
|||
|
3 0.7251457478 19.7322195526
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -196.681537024136077
|
|||
|
@@ 8 2 -196.675893874392301
|
|||
|
@@ 8 3 -196.310738884526444
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.6423 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5473 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4527 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6323
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.689560 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.689560 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.078946 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.069282 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.078946 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.069282 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195497
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042203
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7958 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7263 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2737 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7328
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.690124 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.690124 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.079429 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.066568 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.079429 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.066568 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195680
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041346
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.7322 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0571 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9429 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0239
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.016629 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.016629 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.689938 |
|
|||
|
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.689938 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9760
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004778
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199943
|
|||
|
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= 0.725146
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.353454 9.617960
|
|||
|
2 0.359064 9.770631
|
|||
|
3 0.764555 20.804599
|
|||
|
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= 0.764555
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.353540 9.620308
|
|||
|
2 0.359154 9.773070
|
|||
|
3 0.760731 20.700546
|
|||
|
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= 0.760731
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.353529 9.620027
|
|||
|
2 0.359143 9.772775
|
|||
|
3 0.761107 20.710788
|
|||
|
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= 0.761107
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.353531 9.620054
|
|||
|
2 0.359144 9.772804
|
|||
|
3 0.761071 20.709783
|
|||
|
|
|||
|
Converged root to diff. 0.000037 for root 3 in 5 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -196.274814093864819
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.6201 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7338 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2662 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7371
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.690234 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.690234 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.076315 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.066660 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.076315 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.066660 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195687
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041309
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7728 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9090 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0910 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8419
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.690783 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.690783 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.076773 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.063913 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.076773 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.063913 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9871
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195866
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040452
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7098 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0410 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9590 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0203
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.014028 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.014028 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.687958 |
|
|||
|
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.687958 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004049
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199959
|
|||
|
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= 0.359144
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.352796 9.600077
|
|||
|
2 0.358381 9.752056
|
|||
|
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= 0.358381
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.352795 9.600035
|
|||
|
2 0.358380 9.752012
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -196.677504769274037
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.6000 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9059 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0941 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8400
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.690856 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.690856 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.073866 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.064233 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.073866 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.064233 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195863
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040468
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7520 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0772 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9228 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9489
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.691392 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.691392 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.074289 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.061466 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.074289 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.061466 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196038
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039612
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.352795
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.352783 9.599727
|
|||
|
|
|||
|
Converged root to diff. 0.000011 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -196.683101152430595
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.5997 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9059 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0941 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8400
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.690856 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.690856 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.073866 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.064233 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.073866 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.064233 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195863
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040468
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101788
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.025693
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3462515752 9.4219846455
|
|||
|
2 0.3616383817 9.8406809486
|
|||
|
3 0.7176733367 19.5288849010
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -196.689633057184608
|
|||
|
@@ 8 2 -196.674246250697990
|
|||
|
@@ 8 3 -196.318211295707926
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4220 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6844 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3124 % / 1.0031 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6610
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.700154 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.700154 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.024543 |
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.037659 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.024543 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.034079 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.037659 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.034079 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9934
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198680
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022940
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.8407 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5877 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3379 % / 1.0744 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3549
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.700426 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.700426 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.024681 |
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.037702 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.024681 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.035411 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.037702 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.035411 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198583
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023768
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5289 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0771 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 98.1509 % / 1.7720 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0278
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.019423 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.019423 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.966105 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9665
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005553
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199923
|
|||
|
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= 0.717673
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.345370 9.397992
|
|||
|
2 0.360851 9.819251
|
|||
|
3 0.749571 20.396875
|
|||
|
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= 0.749571
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.345452 9.400222
|
|||
|
2 0.360922 9.821190
|
|||
|
3 0.746659 20.317632
|
|||
|
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= 0.746659
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.345438 9.399840
|
|||
|
2 0.360908 9.820810
|
|||
|
3 0.746928 20.324955
|
|||
|
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= 0.746928
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.345439 9.399875
|
|||
|
2 0.360909 9.820845
|
|||
|
3 0.746904 20.324279
|
|||
|
|
|||
|
Converged root to diff. 0.000025 for root 3 in 5 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -196.288981087645993
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3999 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7362 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2996 % / 0.9642 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8390
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.700339 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.700339 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.023471 |
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.036522 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.023471 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.032911 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.036522 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.032911 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9934
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198732
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022484
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.8208 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6450 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3234 % / 1.0316 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5324
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.700631 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.700631 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.023598 |
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.036532 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.023598 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.034243 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.036532 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.034243 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198640
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023281
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.3243 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0590 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 97.9907 % / 1.9503 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0243
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.016959 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.016959 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.963155 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9635
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004858
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199941
|
|||
|
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= 0.360909
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.344627 9.377791
|
|||
|
2 0.360186 9.801153
|
|||
|
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= 0.360186
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.344625 9.377719
|
|||
|
2 0.360183 9.801081
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -196.675701507660222
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3777 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7888 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2867 % / 0.9245 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0312
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.700529 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.700529 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.022398 |
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.035346 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.022398 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.031716 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.035346 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.031716 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198785
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022011
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.8011 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7030 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3090 % / 0.9879 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7238
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.700839 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.700839 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.035322 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.033029 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.035322 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.033029 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198699
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022777
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.344625
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.344604 9.377151
|
|||
|
|
|||
|
Converged root to diff. 0.000021 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -196.691280675299140
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3772 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7905 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2863 % / 0.9232 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0377
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.700535 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.700535 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.022366 |
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.035312 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.022366 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.031681 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.035312 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.031681 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198787
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021995
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -196.4934467705
|
|||
|
Total MP2 energy: -197.0238372420
|
|||
|
Total CC2 energy: -197.0257389830
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.6272348 | 17.06793 | 137662.134 | 97.70 |
|
|||
|
| ^1Ag | 2 | 0.7231347 | 19.67750 | 158709.724 | 96.42 |
|
|||
|
| ^1Ag | 3 | 1.1728057 | 31.91367 | 257401.098 | 95.55 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.5887417 | 16.02048 | 129213.867 | 99.26 |
|
|||
|
| ^3Ag | 2 | 0.6096680 | 16.58991 | 133806.667 | 99.15 |
|
|||
|
| ^3Ag | 3 | 1.0974144 | 29.86216 | 240854.616 | 98.77 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.3284793 | 8.93838 | 72092.882 | 96.12 |
|
|||
|
| ^1B3u | 2 | 0.9633209 | 26.21330 | 211424.505 | 96.25 |
|
|||
|
| ^1B3u | 3 | 1.1567036 | 31.47550 | 253867.085 | 95.65 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.3165512 | 8.61380 | 69474.960 | 98.73 |
|
|||
|
| ^3B3u | 2 | 0.9418978 | 25.63034 | 206722.673 | 98.85 |
|
|||
|
| ^3B3u | 3 | 1.1462914 | 31.19218 | 251581.879 | 98.53 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.3284792 | 8.93837 | 72092.855 | 96.12 |
|
|||
|
| ^1B2u | 2 | 0.9633207 | 26.21329 | 211424.453 | 96.25 |
|
|||
|
| ^1B2u | 3 | 1.1567034 | 31.47550 | 253867.060 | 95.65 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.3165514 | 8.61380 | 69475.000 | 98.73 |
|
|||
|
| ^3B2u | 2 | 0.9418976 | 25.63034 | 206722.637 | 98.85 |
|
|||
|
| ^3B2u | 3 | 1.1462906 | 31.19215 | 251581.707 | 98.53 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.6253454 | 17.01651 | 137247.456 | 97.23 |
|
|||
|
| ^1B1g | 2 | 0.6272347 | 17.06793 | 137662.110 | 96.91 |
|
|||
|
| ^1B1g | 3 | 1.3433678 | 36.55490 | 294835.156 | 0.04 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.6096680 | 16.58991 | 133806.667 | 99.15 |
|
|||
|
| ^3B1g | 2 | 0.6251045 | 17.00996 | 137194.581 | 99.04 |
|
|||
|
| ^3B1g | 3 | 1.3433663 | 36.55486 | 294834.824 | 0.14 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.3466261 | 9.43218 | 76075.640 | 96.87 |
|
|||
|
| ^1B1u | 2 | 0.3663229 | 9.96815 | 80398.592 | 96.52 |
|
|||
|
| ^1B1u | 3 | 1.1210733 | 30.50596 | 246047.143 | 94.97 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.3195233 | 8.69467 | 70127.261 | 99.07 |
|
|||
|
| ^3B1u | 2 | 0.3378853 | 9.19433 | 74157.247 | 98.99 |
|
|||
|
| ^3B1u | 3 | 1.0896496 | 29.65088 | 239150.452 | 98.53 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.3346598 | 9.10656 | 73449.345 | 96.94 |
|
|||
|
| ^1B2g | 2 | 0.4733095 | 12.87941 | 103879.430 | 96.49 |
|
|||
|
| ^1B2g | 3 | 1.0292860 | 28.00830 | 225902.168 | 97.97 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.3178619 | 8.64946 | 69762.622 | 99.03 |
|
|||
|
| ^3B2g | 2 | 0.4703690 | 12.79939 | 103234.052 | 98.82 |
|
|||
|
| ^3B2g | 3 | 1.0094880 | 27.46957 | 221557.008 | 99.38 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.3346598 | 9.10656 | 73449.330 | 96.94 |
|
|||
|
| ^1B3g | 2 | 0.4733096 | 12.87941 | 103879.447 | 96.49 |
|
|||
|
| ^1B3g | 3 | 1.0292859 | 28.00829 | 225902.148 | 97.97 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.3178620 | 8.64946 | 69762.644 | 99.03 |
|
|||
|
| ^3B3g | 2 | 0.4703691 | 12.79939 | 103234.088 | 98.82 |
|
|||
|
| ^3B3g | 3 | 1.0094894 | 27.46960 | 221557.307 | 99.38 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.3466261 | 9.43218 | 76075.627 | 96.87 |
|
|||
|
| ^1Au | 2 | 0.3518675 | 9.57480 | 77225.984 | 96.97 |
|
|||
|
| ^1Au | 3 | 1.4127453 | 38.44275 | 310061.741 | 0.14 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.3378853 | 9.19433 | 74157.252 | 98.99 |
|
|||
|
| ^3Au | 2 | 0.3533283 | 9.61455 | 77546.605 | 98.92 |
|
|||
|
| ^3Au | 3 | 1.4127528 | 38.44296 | 310063.391 | 0.49 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -196.3985041420
|
|||
|
2 ^1Ag -196.3026042653
|
|||
|
3 ^1Ag -195.8529332759
|
|||
|
1 ^3Ag -196.4369972821
|
|||
|
2 ^3Ag -196.4160709443
|
|||
|
3 ^3Ag -195.9283245959
|
|||
|
1 ^1B3u -196.6972596382
|
|||
|
2 ^1B3u -196.0624180503
|
|||
|
3 ^1B3u -195.8690354244
|
|||
|
1 ^3B3u -196.7091877684
|
|||
|
2 ^3B3u -196.0838411707
|
|||
|
3 ^3B3u -195.8794475887
|
|||
|
1 ^1B2u -196.6972597633
|
|||
|
2 ^1B2u -196.0624182863
|
|||
|
3 ^1B2u -195.8690355367
|
|||
|
1 ^3B2u -196.7091875882
|
|||
|
2 ^3B2u -196.0838413341
|
|||
|
3 ^3B2u -195.8794483729
|
|||
|
1 ^1B1g -196.4003935539
|
|||
|
2 ^1B1g -196.3985042539
|
|||
|
3 ^1B1g -195.6823711575
|
|||
|
1 ^3B1g -196.4160709443
|
|||
|
2 ^3B1g -196.4006344694
|
|||
|
3 ^3B1g -195.6823726666
|
|||
|
1 ^1B1u -196.6791128616
|
|||
|
2 ^1B1u -196.6594160428
|
|||
|
3 ^1B1u -195.9046656997
|
|||
|
1 ^3B1u -196.7062156688
|
|||
|
2 ^3B1u -196.6878537003
|
|||
|
3 ^3B1u -195.9360893386
|
|||
|
1 ^1B2g -196.6910791410
|
|||
|
2 ^1B2g -196.5524294681
|
|||
|
3 ^1B2g -195.9964529629
|
|||
|
1 ^3B2g -196.7078770861
|
|||
|
2 ^3B2g -196.5553700302
|
|||
|
3 ^3B2g -196.0162509661
|
|||
|
1 ^1B3g -196.6910792097
|
|||
|
2 ^1B3g -196.5524293923
|
|||
|
3 ^1B3g -195.9964530547
|
|||
|
1 ^3B3g -196.7078769836
|
|||
|
2 ^3B3g -196.5553698627
|
|||
|
3 ^3B3g -196.0162496069
|
|||
|
1 ^1Au -196.6791129191
|
|||
|
2 ^1Au -196.6738715046
|
|||
|
3 ^1Au -195.6129937290
|
|||
|
1 ^3Au -196.6878536775
|
|||
|
2 ^3Au -196.6724106489
|
|||
|
3 ^3Au -195.6129862088
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -196.4934467705
|
|||
|
Total RSTAR energy: -197.0257389830
|
|||
|
Total CCSD energy: -197.0238824848
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.6285418 | 17.10349 | 137948.969 | 97.58 |
|
|||
|
| ^1Ag | 2 | 0.7386460 | 20.09958 | 162114.053 | 96.96 |
|
|||
|
| ^1Ag | 3 | 1.0059460 | 27.37318 | 220779.633 | 0.63 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.5893056 | 16.03582 | 129337.624 | 99.32 |
|
|||
|
| ^3Ag | 2 | 0.6109683 | 16.62529 | 134092.041 | 99.19 |
|
|||
|
| ^3Ag | 3 | 1.0679384 | 29.06008 | 234385.394 | 2.21 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.3392155 | 9.23052 | 74449.199 | 96.57 |
|
|||
|
| ^1B3u | 2 | 0.9690372 | 26.36884 | 212679.091 | 95.21 |
|
|||
|
| ^1B3u | 3 | 1.0173952 | 27.68473 | 223292.437 | 0.09 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.3260957 | 8.87352 | 71569.741 | 98.96 |
|
|||
|
| ^3B3u | 2 | 0.9476629 | 25.78722 | 207987.959 | 98.76 |
|
|||
|
| ^3B3u | 3 | 0.9804387 | 26.67909 | 215181.422 | 0.24 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.3392155 | 9.23052 | 74449.199 | 96.57 |
|
|||
|
| ^1B2u | 2 | 0.9690372 | 26.36884 | 212679.091 | 95.21 |
|
|||
|
| ^1B2u | 3 | 1.0173952 | 27.68473 | 223292.437 | 0.09 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.3260957 | 8.87352 | 71569.741 | 98.96 |
|
|||
|
| ^3B2u | 2 | 0.9476629 | 25.78722 | 207987.959 | 98.76 |
|
|||
|
| ^3B2u | 3 | 0.9804387 | 26.67909 | 215181.422 | 0.24 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.6269882 | 17.06122 | 137607.999 | 97.11 |
|
|||
|
| ^1B1g | 2 | 0.6285412 | 17.10348 | 137948.842 | 96.71 |
|
|||
|
| ^1B1g | 3 | 0.9878443 | 26.88061 | 216806.751 | 0.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.6109683 | 16.62529 | 134092.041 | 99.19 |
|
|||
|
| ^3B1g | 2 | 0.6264374 | 17.04623 | 137487.115 | 99.07 |
|
|||
|
| ^3B1g | 3 | 0.9477277 | 25.78898 | 208002.196 | 0.04 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.3512956 | 9.55924 | 77100.464 | 96.91 |
|
|||
|
| ^1B1u | 2 | 0.3726329 | 10.13986 | 81783.475 | 96.69 |
|
|||
|
| ^1B1u | 3 | 1.0950061 | 29.79663 | 240326.050 | 9.13 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.3228984 | 8.78651 | 70867.999 | 99.17 |
|
|||
|
| ^3B1u | 2 | 0.3422844 | 9.31403 | 75122.740 | 99.10 |
|
|||
|
| ^3B1u | 3 | 1.0423715 | 28.36437 | 228774.092 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.3391003 | 9.22739 | 74423.906 | 96.97 |
|
|||
|
| ^1B2g | 2 | 0.4802857 | 13.06924 | 105410.518 | 96.71 |
|
|||
|
| ^1B2g | 3 | 1.0251022 | 27.89445 | 224983.925 | 96.76 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.3215758 | 8.75052 | 70577.721 | 99.11 |
|
|||
|
| ^3B2g | 2 | 0.4768124 | 12.97473 | 104648.223 | 98.98 |
|
|||
|
| ^3B2g | 3 | 1.0061852 | 27.37969 | 220832.122 | 99.03 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.3391003 | 9.22739 | 74423.906 | 96.97 |
|
|||
|
| ^1B3g | 2 | 0.4802857 | 13.06924 | 105410.518 | 96.71 |
|
|||
|
| ^1B3g | 3 | 1.0251022 | 27.89445 | 224983.925 | 96.76 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.3215758 | 8.75052 | 70577.721 | 99.11 |
|
|||
|
| ^3B3g | 2 | 0.4768124 | 12.97473 | 104648.223 | 98.98 |
|
|||
|
| ^3B3g | 3 | 1.0061852 | 27.37969 | 220832.122 | 99.03 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.3512955 | 9.55924 | 77100.450 | 96.91 |
|
|||
|
| ^1Au | 2 | 0.3566924 | 9.70609 | 78284.922 | 97.06 |
|
|||
|
| ^1Au | 3 | 1.0758414 | 29.27513 | 236119.886 | 0.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.3422844 | 9.31403 | 75122.741 | 99.10 |
|
|||
|
| ^3Au | 2 | 0.3583791 | 9.75199 | 78655.119 | 99.04 |
|
|||
|
| ^3Au | 3 | 1.0256932 | 27.91053 | 225113.631 | 0.01 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -196.3953407300
|
|||
|
2 ^1Ag -196.2852365036
|
|||
|
3 ^1Ag -196.0179364491
|
|||
|
1 ^3Ag -196.4345769022
|
|||
|
2 ^3Ag -196.4129141864
|
|||
|
3 ^3Ag -195.9559440427
|
|||
|
1 ^1B3u -196.6846669736
|
|||
|
2 ^1B3u -196.0548452372
|
|||
|
3 ^1B3u -196.0064872735
|
|||
|
1 ^3B3u -196.6977867479
|
|||
|
2 ^3B3u -196.0762196046
|
|||
|
3 ^3B3u -196.0434437785
|
|||
|
1 ^1B2u -196.6846669733
|
|||
|
2 ^1B2u -196.0548452371
|
|||
|
3 ^1B2u -196.0064872736
|
|||
|
1 ^3B2u -196.6977867486
|
|||
|
2 ^3B2u -196.0762196046
|
|||
|
3 ^3B2u -196.0434437779
|
|||
|
1 ^1B1g -196.3968943039
|
|||
|
2 ^1B1g -196.3953413081
|
|||
|
3 ^1B1g -196.0360382344
|
|||
|
1 ^3B1g -196.4129141864
|
|||
|
2 ^3B1g -196.3974450887
|
|||
|
3 ^3B1g -196.0761547393
|
|||
|
1 ^1B1u -196.6725869208
|
|||
|
2 ^1B1u -196.6512495524
|
|||
|
3 ^1B1u -195.9288764210
|
|||
|
1 ^3B1u -196.7009841184
|
|||
|
2 ^3B1u -196.6815980948
|
|||
|
3 ^3B1u -195.9815110128
|
|||
|
1 ^1B2g -196.6847822161
|
|||
|
2 ^1B2g -196.5435968222
|
|||
|
3 ^1B2g -195.9987802872
|
|||
|
1 ^3B2g -196.7023067240
|
|||
|
2 ^3B2g -196.5470700943
|
|||
|
3 ^3B2g -196.0176972932
|
|||
|
1 ^1B3g -196.6847822161
|
|||
|
2 ^1B3g -196.5435968222
|
|||
|
3 ^1B3g -195.9987802872
|
|||
|
1 ^3B3g -196.7023067242
|
|||
|
2 ^3B3g -196.5470700937
|
|||
|
3 ^3B3g -196.0176972944
|
|||
|
1 ^1Au -196.6725869818
|
|||
|
2 ^1Au -196.6671901301
|
|||
|
3 ^1Au -195.9480411149
|
|||
|
1 ^3Au -196.6815980869
|
|||
|
2 ^3Au -196.6655033884
|
|||
|
3 ^3Au -195.9981893032
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -196.4934467705
|
|||
|
Total RSTAR energy: -197.0238824848
|
|||
|
Total CC3 energy: -197.0358846324
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.6290302 | 17.11678 | 138056.177 | 96.85 |
|
|||
|
| ^1Ag | 2 | 0.7360989 | 20.03027 | 161555.035 | 95.14 |
|
|||
|
| ^1Ag | 3 | 0.7513307 | 20.44475 | 164898.035 | 0.14 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.5922974 | 16.11723 | 129994.262 | 99.10 |
|
|||
|
| ^3Ag | 2 | 0.6128199 | 16.67568 | 134498.414 | 98.91 |
|
|||
|
| ^3Ag | 3 | 0.8007197 | 21.78869 | 175737.659 | 0.89 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.3400874 | 9.25425 | 74640.557 | 95.21 |
|
|||
|
| ^1B3u | 2 | 0.7555091 | 20.55845 | 165815.085 | 0.06 |
|
|||
|
| ^1B3u | 3 | 0.8777724 | 23.88540 | 192648.768 | 3.22 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.3279588 | 8.92421 | 71978.643 | 98.52 |
|
|||
|
| ^3B3u | 2 | 0.7369228 | 20.05269 | 161735.857 | 0.05 |
|
|||
|
| ^3B3u | 3 | 0.7723024 | 21.01542 | 169500.790 | 0.60 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.3400874 | 9.25425 | 74640.557 | 95.21 |
|
|||
|
| ^1B2u | 2 | 0.7555091 | 20.55845 | 165815.085 | 0.06 |
|
|||
|
| ^1B2u | 3 | 0.8777724 | 23.88540 | 192648.768 | 3.22 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.3279588 | 8.92421 | 71978.643 | 98.52 |
|
|||
|
| ^3B2u | 2 | 0.7369228 | 20.05269 | 161735.857 | 0.05 |
|
|||
|
| ^3B2u | 3 | 0.7723024 | 21.01542 | 169500.790 | 0.60 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.6281931 | 17.09400 | 137872.439 | 96.08 |
|
|||
|
| ^1B1g | 2 | 0.6290297 | 17.11677 | 138056.053 | 95.54 |
|
|||
|
| ^1B1g | 3 | 0.7513364 | 20.44490 | 164899.283 | 0.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.6127974 | 16.67506 | 134493.476 | 98.91 |
|
|||
|
| ^3B1g | 2 | 0.6273843 | 17.07199 | 137694.928 | 98.71 |
|
|||
|
| ^3B1g | 3 | 0.7060588 | 19.21284 | 154961.998 | 0.41 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.3527857 | 9.59979 | 77427.512 | 95.91 |
|
|||
|
| ^1B1u | 2 | 0.3734801 | 10.16291 | 81969.397 | 95.51 |
|
|||
|
| ^1B1u | 3 | 0.8093866 | 22.02453 | 177639.816 | 0.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.3258284 | 8.86624 | 71511.066 | 98.89 |
|
|||
|
| ^3B1u | 2 | 0.3445967 | 9.37695 | 75630.230 | 98.79 |
|
|||
|
| ^3B1u | 3 | 0.7798447 | 21.22065 | 171156.116 | 0.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.3397963 | 9.24633 | 74576.672 | 96.02 |
|
|||
|
| ^1B2g | 2 | 0.4809579 | 13.08753 | 105558.049 | 95.39 |
|
|||
|
| ^1B2g | 3 | 0.7979915 | 21.71445 | 175138.891 | 0.20 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.3231525 | 8.79343 | 70923.780 | 98.82 |
|
|||
|
| ^3B2g | 2 | 0.4782125 | 13.01282 | 104955.518 | 98.53 |
|
|||
|
| ^3B2g | 3 | 0.7851933 | 21.36620 | 172330.004 | 0.41 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.3397963 | 9.24633 | 74576.672 | 96.02 |
|
|||
|
| ^1B3g | 2 | 0.4809579 | 13.08753 | 105558.049 | 95.39 |
|
|||
|
| ^1B3g | 3 | 0.7979915 | 21.71445 | 175138.891 | 0.20 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.3231525 | 8.79343 | 70923.780 | 98.82 |
|
|||
|
| ^3B3g | 2 | 0.4782125 | 13.01282 | 104955.518 | 98.53 |
|
|||
|
| ^3B3g | 3 | 0.7851933 | 21.36620 | 172330.004 | 0.41 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.3527835 | 9.59973 | 77427.023 | 95.91 |
|
|||
|
| ^1Au | 2 | 0.3583799 | 9.75201 | 78655.288 | 96.08 |
|
|||
|
| ^1Au | 3 | 0.7610705 | 20.70978 | 167035.674 | 0.04 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.3446040 | 9.37715 | 75631.826 | 98.79 |
|
|||
|
| ^3Au | 2 | 0.3601831 | 9.80108 | 79051.058 | 98.70 |
|
|||
|
| ^3Au | 3 | 0.7469035 | 20.32428 | 163926.379 | 0.06 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -196.4068544009
|
|||
|
2 ^1Ag -196.2997857251
|
|||
|
3 ^1Ag -196.2845538943
|
|||
|
1 ^3Ag -196.4435871872
|
|||
|
2 ^3Ag -196.4230647607
|
|||
|
3 ^3Ag -196.2351649318
|
|||
|
1 ^1B3u -196.6957972282
|
|||
|
2 ^1B3u -196.2803755089
|
|||
|
3 ^1B3u -196.1581122523
|
|||
|
1 ^3B3u -196.7079258022
|
|||
|
2 ^3B3u -196.2989618393
|
|||
|
3 ^3B3u -196.2635821988
|
|||
|
1 ^1B2u -196.6957972282
|
|||
|
2 ^1B2u -196.2803755089
|
|||
|
3 ^1B2u -196.1581122523
|
|||
|
1 ^3B2u -196.7079258022
|
|||
|
2 ^3B2u -196.2989618394
|
|||
|
3 ^3B2u -196.2635821987
|
|||
|
1 ^1B1g -196.4076915709
|
|||
|
2 ^1B1g -196.4068549633
|
|||
|
3 ^1B1g -196.2845482092
|
|||
|
1 ^3B1g -196.4230872630
|
|||
|
2 ^3B1g -196.4085003704
|
|||
|
3 ^3B1g -196.3298258093
|
|||
|
1 ^1B1u -196.6830989262
|
|||
|
2 ^1B1u -196.6624045774
|
|||
|
3 ^1B1u -196.2264980698
|
|||
|
1 ^3B1u -196.7100562365
|
|||
|
2 ^3B1u -196.6912879449
|
|||
|
3 ^3B1u -196.2560399783
|
|||
|
1 ^1B2g -196.6960883096
|
|||
|
2 ^1B2g -196.5549267667
|
|||
|
3 ^1B2g -196.2378931228
|
|||
|
1 ^3B2g -196.7127321081
|
|||
|
2 ^3B2g -196.5576721013
|
|||
|
3 ^3B2g -196.2506913525
|
|||
|
1 ^1B3g -196.6960883096
|
|||
|
2 ^1B3g -196.5549267667
|
|||
|
3 ^1B3g -196.2378931228
|
|||
|
1 ^3B3g -196.7127321081
|
|||
|
2 ^3B3g -196.5576721013
|
|||
|
3 ^3B3g -196.2506913528
|
|||
|
1 ^1Au -196.6831011524
|
|||
|
2 ^1Au -196.6775047693
|
|||
|
3 ^1Au -196.2748140939
|
|||
|
1 ^3Au -196.6912806753
|
|||
|
2 ^3Au -196.6757015077
|
|||
|
3 ^3Au -196.2889810876
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 172301.086 43477.259
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 23 08:08:48 2020
|
|||
|
Host name : nazare089.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 47 hours 51 minutes 45 seconds
|
|||
|
Total wall time used in DALTON: 12 hours 4 minutes 39 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 23 08:08:48 2020
|
|||
|
Host name : nazare089.cluster
|