16715 lines
697 KiB
Plaintext
16715 lines
697 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 20:04:35 2020
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Host name : nazare092.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 1.500
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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 0.75000000 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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|
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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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|
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|
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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 0.7500000000
|
|||
|
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7500000000
|
|||
|
|
|||
|
|
|||
|
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: 0.793766 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
|
|||
|
between atoms 2 and 1, "F _2" and "F _1".
|
|||
|
|
|||
|
Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 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 0.793766
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 5.985107 0.000000 1.000000 0.000000
|
|||
|
IC 5.985107 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 84439.43 MHz ( 2.816596 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 54.000000000000 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
|
|||
|
|
|||
|
|
|||
|
|
|||
|
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 2.61 seconds
|
|||
|
Total CPU time used in HERMIT: 2.81 seconds
|
|||
|
Total wall time used in HERMIT: 0.74 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
|
|||
|
-26.464415 -2.228977 -0.659057
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 2
|
|||
|
-0.944098
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 3
|
|||
|
-0.944098
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 5
|
|||
|
-26.438796 -1.277077 -0.302077
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 6
|
|||
|
-0.515902
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 7
|
|||
|
-0.515902
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 20:04:36 2020
|
|||
|
Host name : nazare092.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 -196.733083542 6.14D+00 -1.97D+02 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.967353
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -197.582226993 1.51D+00 -8.49D-01 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.959228
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -197.651520785 4.70D-01 -6.93D-02 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.973855
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -197.658574616 8.24D-02 -7.05D-03 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.969234
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -197.658965997 1.14D-02 -3.91D-04 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.969970
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -197.658972789 1.31D-03 -6.79D-06 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.969878
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -197.658972909 2.53D-04 -1.20D-07 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.969884
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -197.658972913 1.43D-05 -3.33D-09 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.969882
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -197.658972913 8.64D-07 -1.19D-11 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -197.658972912559 8.64D-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 -26.39215708 -2.61679108 -1.04814120 0.47042170 0.59783275
|
|||
|
1.30858074 1.76376111 2.02273162 2.73069011 4.24781431
|
|||
|
4.40820134 5.07148194 5.16291333 5.62037697 7.85611307
|
|||
|
10.99905738 11.39515870 11.91935212 12.09734816 13.70087350
|
|||
|
14.83411015 15.23138827 15.36624725
|
|||
|
|
|||
|
2 B3u -1.21850918 0.49306910 1.79722059 2.01162772 4.04610634
|
|||
|
4.59897897 5.02616946 6.15104440 10.98970964 12.43256510
|
|||
|
14.37515181 14.95270591 15.22010517 17.36515690 30.79650165
|
|||
|
33.80391103
|
|||
|
|
|||
|
3 B2u -1.21850918 0.49306910 1.79722059 2.01162772 4.04610634
|
|||
|
4.59897897 5.02616946 6.15104440 10.98970964 12.43256510
|
|||
|
14.37515181 14.95270591 15.22010517 17.36515690 30.79650165
|
|||
|
33.80391103
|
|||
|
|
|||
|
4 B1g 1.30858074 4.24781431 5.16291333 11.39515870 11.91935212
|
|||
|
14.83411015 15.36624725 31.01239196
|
|||
|
|
|||
|
5 B1u -26.38532878 -1.25938595 0.40410107 1.04340213 1.39757081
|
|||
|
1.95029738 2.09831746 2.74351668 4.03130087 5.29980000
|
|||
|
5.68983310 5.77032228 6.30572820 6.99667383 9.85853920
|
|||
|
11.58891651 12.28021538 14.33471676 14.86526298 15.19656891
|
|||
|
15.57762111 17.66632239
|
|||
|
|
|||
|
6 B2g -0.37713425 0.70664181 2.16517715 2.64021586 4.85147790
|
|||
|
4.97799417 5.63605769 8.39104125 12.64137218 13.89970363
|
|||
|
14.80179212 15.32294135 15.97234988 21.81454945 32.08789893
|
|||
|
37.02349806
|
|||
|
|
|||
|
7 B3g -0.37713425 0.70664181 2.16517715 2.64021586 4.85147790
|
|||
|
4.97799417 5.63605769 8.39104125 12.64137218 13.89970363
|
|||
|
14.80179212 15.32294135 15.97234988 21.81454945 32.08789893
|
|||
|
37.02349806
|
|||
|
|
|||
|
8 Au 1.95029738 5.29980000 6.30572820 12.28021538 14.33471676
|
|||
|
15.19656891 17.80437428 31.55811634
|
|||
|
|
|||
|
E(LUMO) : 0.40410107 au (symmetry 5)
|
|||
|
- E(HOMO) : -0.37713425 au (symmetry 6)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.78123532 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.634 0.341
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -197.658972912559
|
|||
|
@ Nuclear repulsion: 54.000000000000
|
|||
|
@ Electronic energy: -251.658972912559
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000864054
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 20:04:36 2020
|
|||
|
Host name : nazare092.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 0.7086 -0.0141 0.0025 0.0842 0.0130 -0.0000 0.1169
|
|||
|
2 F :s 0.0098 0.6420 0.2659 0.0692 -0.0065 -0.0000 0.7138
|
|||
|
3 F :s 0.0003 0.0137 -0.0339 -0.8499 -0.4180 0.0000 -1.8738
|
|||
|
4 F :s -0.0024 -0.1087 0.0709 0.0790 -0.0277 -0.0000 1.0804
|
|||
|
5 F :s -0.0031 -0.1355 0.1940 2.9378 0.4918 -0.0000 2.4331
|
|||
|
6 F :pz -0.0151 -0.4111 0.6931 -0.1889 0.1122 -0.0000 -0.2240
|
|||
|
7 F :pz 0.0071 -0.0065 -0.0022 0.1963 -0.2146 0.0000 -0.2353
|
|||
|
8 F :pz 0.0086 0.1505 -0.1043 -0.9185 1.4129 -0.0000 2.1316
|
|||
|
9 F :pz 0.0035 0.0923 -0.0934 0.3009 -1.7741 -0.0000 -1.3918
|
|||
|
10 F :dxx -0.0006 -0.0009 0.0021 -0.0307 -0.0069 0.0063 -0.0532
|
|||
|
11 F :dyy -0.0006 -0.0009 0.0021 -0.0307 -0.0069 -0.0063 -0.0532
|
|||
|
12 F :dzz -0.0001 0.0051 -0.0044 -0.0293 0.0005 -0.0000 -0.0030
|
|||
|
13 F :dxx -0.0000 -0.0081 0.0060 -0.0575 -0.0122 0.0247 -0.1167
|
|||
|
14 F :dyy -0.0000 -0.0081 0.0060 -0.0575 -0.0122 -0.0247 -0.1167
|
|||
|
15 F :dzz -0.0005 0.0284 -0.0235 -0.0688 -0.1132 0.0000 -0.3042
|
|||
|
16 F :dxx -0.0001 -0.0000 -0.0082 -0.5536 -0.2213 0.2975 -1.0578
|
|||
|
17 F :dyy -0.0001 -0.0000 -0.0082 -0.5536 -0.2213 -0.2975 -1.0578
|
|||
|
18 F :dzz -0.0001 0.0051 -0.0205 -0.5613 -0.0047 0.0000 -0.1232
|
|||
|
22 F :fxxz -0.0003 -0.0057 0.0022 0.0953 -0.1328 -0.0003 -0.1551
|
|||
|
23 F :fyyz -0.0003 -0.0057 0.0022 0.0953 -0.1328 0.0003 -0.1551
|
|||
|
24 F :fzzz -0.0003 -0.0086 0.0044 0.0953 -0.1885 0.0000 -0.3368
|
|||
|
25 F :g500 -0.0001 0.0005 -0.0003 -0.0102 -0.0039 -0.0059 -0.0193
|
|||
|
26 F :g500 -0.0002 0.0010 -0.0006 -0.0203 -0.0077 0.0000 -0.0387
|
|||
|
27 F :g500 -0.0001 -0.0006 0.0006 -0.0202 -0.0044 -0.0040 -0.0313
|
|||
|
28 F :g500 -0.0001 0.0005 -0.0003 -0.0102 -0.0039 0.0059 -0.0193
|
|||
|
29 F :g500 -0.0001 -0.0006 0.0006 -0.0202 -0.0044 0.0040 -0.0313
|
|||
|
30 F :g500 -0.0000 -0.0007 0.0004 -0.0092 0.0063 -0.0000 0.0103
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13
|
|||
|
1 F :s -0.1882 -0.0576 0.0000 0.1576 -0.3627 -0.0000
|
|||
|
2 F :s -1.0808 -0.2565 0.0000 0.3777 -0.7950 -0.0000
|
|||
|
3 F :s 1.4693 -0.2543 0.0000 -4.4504 4.0522 0.0000
|
|||
|
4 F :s -2.4469 -4.0645 -0.0000 4.8863 -7.8920 -0.0000
|
|||
|
5 F :s -2.4000 0.7671 -0.0000 1.9101 -2.1682 -0.0000
|
|||
|
6 F :pz -0.4773 0.1299 0.0000 0.0217 0.2833 -0.0000
|
|||
|
7 F :pz -0.5295 3.0028 0.0000 0.0164 0.0328 -0.0000
|
|||
|
8 F :pz 3.0454 -10.7353 -0.0000 2.8541 1.4486 0.0000
|
|||
|
9 F :pz -0.7303 -0.3419 -0.0000 -1.1145 -0.4852 0.0000
|
|||
|
10 F :dxx 0.0553 0.0069 -0.0291 -0.0762 0.1453 -0.0632
|
|||
|
11 F :dyy 0.0553 0.0069 0.0291 -0.0762 0.1453 0.0632
|
|||
|
12 F :dzz 0.0771 0.0747 0.0000 -0.0215 0.1761 -0.0000
|
|||
|
13 F :dxx 0.1168 0.0607 -0.0220 -0.1865 0.3647 -0.0217
|
|||
|
14 F :dyy 0.1168 0.0607 0.0220 -0.1865 0.3647 0.0217
|
|||
|
15 F :dzz -0.0052 -0.5794 0.0000 -1.0751 -0.0438 0.0000
|
|||
|
16 F :dxx 0.7631 -0.5194 0.1646 -1.1841 1.0114 0.1620
|
|||
|
17 F :dyy 0.7631 -0.5194 -0.1646 -1.1841 1.0114 -0.1620
|
|||
|
18 F :dzz 1.4046 2.3208 0.0000 0.1402 1.7795 0.0000
|
|||
|
19 F :fxxz -0.0177 0.0287 -0.0193 -0.0261 -0.0296 0.0226
|
|||
|
20 F :fyyz -0.0177 0.0287 0.0193 -0.0261 -0.0296 -0.0226
|
|||
|
21 F :fzzz -0.0129 0.0585 0.0000 -0.0024 -0.0148 0.0000
|
|||
|
22 F :fxxz -0.2938 1.2370 0.2594 -0.2738 -0.2006 -0.1966
|
|||
|
23 F :fyyz -0.2938 1.2370 -0.2594 -0.2738 -0.2006 0.1966
|
|||
|
24 F :fzzz -0.4055 0.8784 0.0000 -0.7942 -0.4834 -0.0000
|
|||
|
25 F :g500 0.0184 -0.0015 -0.0203 -0.0392 0.0475 -0.0413
|
|||
|
26 F :g500 0.0369 -0.0031 0.0000 -0.0783 0.0951 0.0000
|
|||
|
27 F :g500 0.0413 0.0225 -0.0149 -0.0524 0.1101 -0.0485
|
|||
|
28 F :g500 0.0184 -0.0015 0.0203 -0.0392 0.0475 0.0413
|
|||
|
29 F :g500 0.0413 0.0225 0.0149 -0.0524 0.1101 0.0485
|
|||
|
30 F :g500 0.0350 0.0720 0.0000 0.0465 0.0917 -0.0000
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B3u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :px 0.6969 -0.2404 -0.0501 -0.6649 0.0000 0.3240 -0.5591
|
|||
|
2 F :px 0.0004 0.4316 -0.4760 -1.4512 -0.0000 0.1592 1.2398
|
|||
|
3 F :px -0.0512 -2.0833 2.3575 6.1979 -0.0000 -0.5966 -6.7995
|
|||
|
4 F :px -0.0989 0.9741 -0.3639 -0.5742 -0.0000 -0.0117 0.6562
|
|||
|
5 F :dxz -0.0075 0.0057 0.0155 -0.0001 -0.0000 0.1182 0.0157
|
|||
|
6 F :dxz -0.0317 0.0149 0.0513 0.0233 0.0000 0.1394 0.0533
|
|||
|
7 F :dxz -0.0163 0.0041 0.7680 -0.2180 -0.0000 -0.5735 0.0086
|
|||
|
8 F :fxxx -0.0002 0.0117 -0.0085 -0.0298 0.0126 -0.0044 0.0705
|
|||
|
9 F :fxyy -0.0002 0.0117 -0.0085 -0.0298 -0.0377 -0.0044 0.0705
|
|||
|
10 F :fxzz 0.0041 0.0104 -0.0094 -0.0379 0.0000 -0.0133 0.0759
|
|||
|
11 F :fxxx 0.0004 0.2230 -0.2232 -0.6964 -0.1331 0.0323 1.0512
|
|||
|
12 F :fxyy 0.0004 0.2230 -0.2232 -0.6964 0.3992 0.0323 1.0512
|
|||
|
13 F :fxzz 0.0071 0.2163 -0.2462 -0.6878 0.0000 -0.0096 0.9368
|
|||
|
14 F :g500 0.0006 0.0014 -0.0174 0.0017 0.0006 0.0814 0.0056
|
|||
|
15 F :g500 0.0006 0.0014 -0.0174 0.0017 -0.0017 0.0814 0.0056
|
|||
|
16 F :g500 -0.0006 0.0007 -0.0061 0.0033 -0.0000 0.0558 0.0046
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 F :px 0.0488 0.0000 -1.5854 4.9801
|
|||
|
2 F :px 0.7068 -0.0000 0.7586 -2.4293
|
|||
|
3 F :px -0.7986 -0.0000 0.9859 -5.4310
|
|||
|
4 F :px -0.0194 -0.0000 0.3755 -1.0111
|
|||
|
5 F :dxz -0.0461 0.0000 0.0683 0.0314
|
|||
|
6 F :dxz -0.1555 -0.0000 -1.5177 -1.1259
|
|||
|
7 F :dxz 0.6550 0.0000 -0.2064 -0.0758
|
|||
|
8 F :fxxx -0.0185 0.0132 -0.0647 0.0190
|
|||
|
9 F :fxyy -0.0185 -0.0396 -0.0647 0.0190
|
|||
|
10 F :fxzz 0.0557 -0.0000 0.1807 0.1204
|
|||
|
11 F :fxxx 0.3017 -0.0254 -0.0539 0.5251
|
|||
|
12 F :fxyy 0.3017 0.0761 -0.0539 0.5251
|
|||
|
13 F :fxzz -0.5840 0.0000 -0.0670 0.5478
|
|||
|
14 F :g500 -0.0477 -0.1276 0.3122 0.1666
|
|||
|
15 F :g500 -0.0477 0.3827 0.3122 0.1666
|
|||
|
16 F :g500 -0.0340 0.0000 0.0791 0.1222
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :py 0.6969 -0.2404 -0.0501 -0.6649 0.0000 0.3240 -0.5591
|
|||
|
2 F :py 0.0004 0.4316 -0.4760 -1.4512 -0.0000 0.1592 1.2398
|
|||
|
3 F :py -0.0512 -2.0833 2.3575 6.1979 -0.0000 -0.5966 -6.7995
|
|||
|
4 F :py -0.0989 0.9741 -0.3639 -0.5742 -0.0000 -0.0117 0.6562
|
|||
|
5 F :dyz -0.0075 0.0057 0.0155 -0.0001 0.0000 0.1182 0.0157
|
|||
|
6 F :dyz -0.0317 0.0149 0.0513 0.0233 -0.0000 0.1394 0.0533
|
|||
|
7 F :dyz -0.0163 0.0041 0.7680 -0.2180 0.0000 -0.5735 0.0086
|
|||
|
8 F :fxxy -0.0002 0.0117 -0.0085 -0.0298 -0.0377 -0.0044 0.0705
|
|||
|
9 F :fyyy -0.0002 0.0117 -0.0085 -0.0298 0.0126 -0.0044 0.0705
|
|||
|
10 F :fyzz 0.0041 0.0104 -0.0094 -0.0379 0.0000 -0.0133 0.0759
|
|||
|
11 F :fxxy 0.0004 0.2230 -0.2232 -0.6964 0.3992 0.0323 1.0512
|
|||
|
12 F :fyyy 0.0004 0.2230 -0.2232 -0.6964 -0.1331 0.0323 1.0512
|
|||
|
13 F :fyzz 0.0071 0.2163 -0.2462 -0.6878 0.0000 -0.0096 0.9368
|
|||
|
14 F :g500 0.0006 0.0014 -0.0174 0.0017 -0.0017 0.0814 0.0056
|
|||
|
15 F :g500 0.0006 0.0014 -0.0174 0.0017 0.0006 0.0814 0.0056
|
|||
|
16 F :g500 -0.0006 0.0007 -0.0061 0.0033 0.0000 0.0558 0.0046
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 F :py 0.0488 0.0000 -1.5854 4.9801
|
|||
|
2 F :py 0.7068 0.0000 0.7586 -2.4293
|
|||
|
3 F :py -0.7986 -0.0000 0.9859 -5.4310
|
|||
|
4 F :py -0.0194 -0.0000 0.3755 -1.0111
|
|||
|
5 F :dyz -0.0461 0.0000 0.0683 0.0314
|
|||
|
6 F :dyz -0.1555 -0.0000 -1.5177 -1.1259
|
|||
|
7 F :dyz 0.6550 0.0000 -0.2064 -0.0758
|
|||
|
8 F :fxxy -0.0185 -0.0396 -0.0647 0.0190
|
|||
|
9 F :fyyy -0.0185 0.0132 -0.0647 0.0190
|
|||
|
10 F :fyzz 0.0557 -0.0000 0.1807 0.1204
|
|||
|
11 F :fxxy 0.3017 0.0761 -0.0539 0.5251
|
|||
|
12 F :fyyy 0.3017 -0.0254 -0.0539 0.5251
|
|||
|
13 F :fyzz -0.5840 0.0000 -0.0670 0.5478
|
|||
|
14 F :g500 -0.0477 0.3827 0.3122 0.1666
|
|||
|
15 F :g500 -0.0477 -0.1276 0.3122 0.1666
|
|||
|
16 F :g500 -0.0340 0.0000 0.0791 0.1222
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (B1g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :dxy 0.0125 -0.0582 0.1264 -0.0000 -0.0287 -0.1781 -0.0147
|
|||
|
2 F :dxy 0.0494 -0.0440 0.0434 0.0000 0.1601 4.0138 0.1118
|
|||
|
3 F :dxy 0.5950 0.3291 -0.3240 0.0000 0.0886 0.0860 -0.0022
|
|||
|
4 F :fxyz -0.0049 -0.0387 -0.0452 0.0000 -0.2739 -0.0246 0.7791
|
|||
|
5 F :fxyz -0.0006 0.5188 0.3932 -0.0000 0.1467 -0.0215 -0.3448
|
|||
|
6 F :g500 -0.0118 -0.0407 0.0827 -0.1974 -0.1021 -0.5026 -0.0653
|
|||
|
7 F :g500 -0.0118 -0.0407 0.0827 0.1974 -0.1021 -0.5026 -0.0653
|
|||
|
8 F :g500 -0.0080 -0.0297 0.0969 -0.0000 0.3247 -0.5199 0.2027
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :dxy -3.7855
|
|||
|
2 F :dxy 15.3460
|
|||
|
3 F :dxy -0.4220
|
|||
|
4 F :fxyz -0.0185
|
|||
|
5 F :fxyz 0.0216
|
|||
|
6 F :g500 -1.6413
|
|||
|
7 F :g500 -1.6413
|
|||
|
8 F :g500 -1.6300
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 5 (B1u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :s 0.7088 -0.0027 -0.0219 0.1011 0.0192 -0.0000 0.0636
|
|||
|
2 F :s 0.0083 0.6319 -0.2853 0.2367 -0.3304 -0.0000 0.1454
|
|||
|
3 F :s 0.0002 0.0030 0.3921 -1.4515 -0.6761 0.0000 -0.6886
|
|||
|
4 F :s -0.0006 0.0292 -4.2466 -7.0972 10.7352 0.0000 -20.9883
|
|||
|
5 F :s -0.0037 0.1062 -9.8427 23.2949 10.2327 -0.0000 6.2649
|
|||
|
6 F :pz -0.0145 0.3201 -0.0643 -0.1770 0.3573 -0.0000 0.9531
|
|||
|
7 F :pz 0.0099 -0.0012 -0.4059 -0.5170 0.9704 0.0000 -1.9817
|
|||
|
8 F :pz 0.0017 -0.0674 5.3880 4.8914 -12.4660 -0.0000 22.7613
|
|||
|
9 F :pz 0.0037 -0.0502 3.7226 -4.9404 -3.2275 0.0000 -0.3883
|
|||
|
10 F :dxx -0.0006 0.0026 0.0103 -0.0382 -0.0246 -0.0016 -0.0195
|
|||
|
11 F :dyy -0.0006 0.0026 0.0103 -0.0382 -0.0246 0.0016 -0.0195
|
|||
|
12 F :dzz 0.0002 -0.0011 0.0004 -0.0400 0.0149 0.0000 -0.0369
|
|||
|
13 F :dxx 0.0003 0.0023 0.0286 -0.0933 -0.0679 -0.0368 -0.0388
|
|||
|
14 F :dyy 0.0003 0.0023 0.0286 -0.0933 -0.0679 0.0368 -0.0388
|
|||
|
15 F :dzz -0.0027 -0.0017 -0.0455 -0.2367 0.1512 0.0000 -0.4372
|
|||
|
16 F :dxx 0.0004 0.0088 0.2253 -1.7161 -0.2435 -0.5722 -1.6123
|
|||
|
17 F :dyy 0.0004 0.0088 0.2253 -1.7161 -0.2435 0.5722 -1.6123
|
|||
|
18 F :dzz 0.0007 -0.0036 -0.8778 -2.5534 2.5233 0.0000 -5.6148
|
|||
|
19 F :fxxz -0.0003 0.0001 -0.0061 -0.0058 0.0146 -0.0051 -0.0293
|
|||
|
20 F :fyyz -0.0003 0.0001 -0.0061 -0.0058 0.0146 0.0051 -0.0293
|
|||
|
21 F :fzzz -0.0002 0.0006 0.0023 0.0086 -0.0070 -0.0000 0.0175
|
|||
|
22 F :fxxz 0.0003 0.0032 -0.2469 -0.2475 0.5707 0.0514 -1.0766
|
|||
|
23 F :fyyz 0.0003 0.0032 -0.2469 -0.2475 0.5707 -0.0514 -1.0766
|
|||
|
24 F :fzzz 0.0005 0.0045 -0.1400 -0.1654 0.3193 0.0000 -0.6875
|
|||
|
25 F :g500 -0.0001 0.0004 0.0058 -0.0142 -0.0112 0.0095 -0.0015
|
|||
|
26 F :g500 -0.0002 0.0007 0.0115 -0.0283 -0.0224 0.0000 -0.0031
|
|||
|
27 F :g500 0.0000 0.0003 0.0048 -0.0255 -0.0062 0.0015 -0.0175
|
|||
|
28 F :g500 -0.0001 0.0004 0.0058 -0.0142 -0.0112 -0.0095 -0.0015
|
|||
|
29 F :g500 0.0000 0.0003 0.0048 -0.0255 -0.0062 -0.0015 -0.0175
|
|||
|
30 F :g500 0.0001 -0.0001 -0.0082 -0.0199 0.0218 0.0000 -0.0459
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 F :s -0.2189 -0.0094 0.0000 -0.3709 -0.0218
|
|||
|
2 F :s -1.3891 -0.0939 0.0000 -0.7224 -0.2044
|
|||
|
3 F :s 3.3964 -0.2838 -0.0000 8.1031 -0.5883
|
|||
|
4 F :s -6.5257 41.0034 -0.0000 -12.7279 -13.1907
|
|||
|
5 F :s -23.9221 0.9353 0.0000 -18.4155 6.7405
|
|||
|
6 F :pz 0.1913 0.6905 0.0000 -0.0407 0.5353
|
|||
|
7 F :pz -0.1083 5.9030 -0.0000 0.3703 -4.7536
|
|||
|
8 F :pz 6.0853 -53.1398 0.0000 1.1331 24.4659
|
|||
|
9 F :pz 4.7769 -1.5200 -0.0000 3.1487 -1.1976
|
|||
|
10 F :dxx 0.0812 -0.0165 -0.0597 0.1796 -0.0002
|
|||
|
11 F :dyy 0.0812 -0.0165 0.0597 0.1796 -0.0002
|
|||
|
12 F :dzz 0.0589 0.0423 -0.0000 0.1576 0.0100
|
|||
|
13 F :dxx 0.2391 -0.0787 -0.0391 0.6075 0.0266
|
|||
|
14 F :dyy 0.2391 -0.0787 0.0391 0.6075 0.0266
|
|||
|
15 F :dzz 0.2678 0.8956 -0.0000 0.9158 -0.5014
|
|||
|
16 F :dxx 2.6114 1.9032 0.5288 3.0919 -1.9482
|
|||
|
17 F :dyy 2.6114 1.9032 -0.5288 3.0919 -1.9482
|
|||
|
18 F :dzz 0.7021 9.4597 -0.0000 2.2253 -3.9165
|
|||
|
19 F :fxxz -0.0022 0.0820 0.0226 0.0011 -0.0656
|
|||
|
20 F :fyyz -0.0022 0.0820 -0.0226 0.0011 -0.0656
|
|||
|
21 F :fzzz -0.0090 -0.0397 0.0000 -0.0169 0.0268
|
|||
|
22 F :fxxz -0.1744 2.9052 -0.3812 0.2557 -1.3964
|
|||
|
23 F :fyyz -0.1744 2.9052 0.3812 0.2557 -1.3964
|
|||
|
24 F :fzzz -0.0515 2.0671 -0.0000 0.1209 -1.8966
|
|||
|
25 F :g500 0.0358 -0.0167 -0.0396 0.0754 -0.0031
|
|||
|
26 F :g500 0.0717 -0.0333 -0.0000 0.1509 -0.0062
|
|||
|
27 F :g500 0.0508 0.0059 -0.0073 0.1191 -0.0067
|
|||
|
28 F :g500 0.0358 -0.0167 0.0396 0.0754 -0.0031
|
|||
|
29 F :g500 0.0508 0.0059 0.0073 0.1191 -0.0067
|
|||
|
30 F :g500 0.0125 0.0872 -0.0000 0.0607 -0.0066
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 6 (B2g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :px 0.7720 0.3769 0.5548 -0.2667 -0.5419 -0.0000 -0.4574
|
|||
|
2 F :px 0.0089 -0.5930 1.0435 -2.6235 1.2989 -0.0000 1.9726
|
|||
|
3 F :px 0.0319 2.4050 -2.3330 13.9950 -1.7883 0.0000 -13.0174
|
|||
|
4 F :px 0.2239 -2.4372 1.7642 -0.1575 1.4418 0.0000 0.3410
|
|||
|
5 F :dxz 0.0030 0.0094 -0.0423 -0.0370 -0.0582 -0.0000 0.0299
|
|||
|
6 F :dxz 0.0060 -0.0209 0.0159 -0.0277 0.2119 0.0000 -0.0158
|
|||
|
7 F :dxz -0.0062 0.2841 -2.2366 -3.7619 -2.5704 -0.0000 3.0418
|
|||
|
8 F :fxxx 0.0005 -0.0111 0.0190 -0.0314 0.0396 0.0144 0.0640
|
|||
|
9 F :fxyy 0.0005 -0.0111 0.0190 -0.0314 0.0396 -0.0431 0.0640
|
|||
|
10 F :fxzz -0.0000 -0.0094 0.0163 -0.0175 0.0452 -0.0000 0.0538
|
|||
|
11 F :fxxx 0.0039 -0.2579 0.4052 -1.1675 0.5734 -0.1779 1.4139
|
|||
|
12 F :fxyy 0.0039 -0.2579 0.4052 -1.1675 0.5734 0.5336 1.4139
|
|||
|
13 F :fxzz 0.0044 -0.3278 0.7850 -0.6243 1.6457 0.0000 0.3306
|
|||
|
14 F :g500 -0.0002 0.0051 -0.0174 -0.0088 -0.0470 0.0015 0.0144
|
|||
|
15 F :g500 -0.0002 0.0051 -0.0174 -0.0088 -0.0470 -0.0046 0.0144
|
|||
|
16 F :g500 -0.0000 0.0098 -0.0498 -0.0731 -0.1303 -0.0000 0.0921
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 F :px -0.1949 2.3038 -0.0000 4.0329
|
|||
|
2 F :px -0.7073 -0.3679 0.0000 -1.6048
|
|||
|
3 F :px -1.6795 -1.6427 0.0000 -7.0668
|
|||
|
4 F :px -0.6014 -0.0251 0.0000 -0.9062
|
|||
|
5 F :dxz 0.3728 -0.1000 -0.0000 -0.0818
|
|||
|
6 F :dxz 0.1024 -0.5613 0.0000 1.7866
|
|||
|
7 F :dxz 2.4152 -1.3465 -0.0000 1.0732
|
|||
|
8 F :fxxx -0.0174 0.0439 -0.0013 -0.0369
|
|||
|
9 F :fxyy -0.0174 0.0439 0.0040 -0.0369
|
|||
|
10 F :fxzz -0.0138 0.1061 -0.0000 0.1653
|
|||
|
11 F :fxxx -0.0937 0.2779 -0.0470 0.6552
|
|||
|
12 F :fxyy -0.0937 0.2779 0.1411 0.6552
|
|||
|
13 F :fxzz -1.5605 1.1675 0.0000 0.1270
|
|||
|
14 F :g500 0.2148 0.1061 0.1795 -0.2545
|
|||
|
15 F :g500 0.2148 0.1061 -0.5385 -0.2545
|
|||
|
16 F :g500 0.2853 -0.3997 -0.0000 -0.0398
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 7 (B3g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :py 0.7720 0.3769 0.5548 -0.2667 -0.5419 -0.0000 -0.4574
|
|||
|
2 F :py 0.0089 -0.5930 1.0435 -2.6235 1.2989 0.0000 1.9726
|
|||
|
3 F :py 0.0319 2.4050 -2.3330 13.9950 -1.7883 0.0000 -13.0174
|
|||
|
4 F :py 0.2239 -2.4372 1.7642 -0.1575 1.4418 0.0000 0.3410
|
|||
|
5 F :dyz 0.0030 0.0094 -0.0423 -0.0370 -0.0582 -0.0000 0.0299
|
|||
|
6 F :dyz 0.0060 -0.0209 0.0159 -0.0277 0.2119 0.0000 -0.0158
|
|||
|
7 F :dyz -0.0062 0.2841 -2.2366 -3.7619 -2.5704 -0.0000 3.0418
|
|||
|
8 F :fxxy 0.0005 -0.0111 0.0190 -0.0314 0.0396 -0.0431 0.0640
|
|||
|
9 F :fyyy 0.0005 -0.0111 0.0190 -0.0314 0.0396 0.0144 0.0640
|
|||
|
10 F :fyzz -0.0000 -0.0094 0.0163 -0.0175 0.0452 -0.0000 0.0538
|
|||
|
11 F :fxxy 0.0039 -0.2579 0.4052 -1.1675 0.5734 0.5336 1.4139
|
|||
|
12 F :fyyy 0.0039 -0.2579 0.4052 -1.1675 0.5734 -0.1779 1.4139
|
|||
|
13 F :fyzz 0.0044 -0.3278 0.7850 -0.6243 1.6457 0.0000 0.3306
|
|||
|
14 F :g500 -0.0002 0.0051 -0.0174 -0.0088 -0.0470 -0.0046 0.0144
|
|||
|
15 F :g500 -0.0002 0.0051 -0.0174 -0.0088 -0.0470 0.0015 0.0144
|
|||
|
16 F :g500 -0.0000 0.0098 -0.0498 -0.0731 -0.1303 -0.0000 0.0921
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 F :py -0.1949 2.3038 0.0000 4.0329
|
|||
|
2 F :py -0.7073 -0.3679 0.0000 -1.6048
|
|||
|
3 F :py -1.6795 -1.6427 0.0000 -7.0668
|
|||
|
4 F :py -0.6014 -0.0251 0.0000 -0.9062
|
|||
|
5 F :dyz 0.3728 -0.1000 -0.0000 -0.0818
|
|||
|
6 F :dyz 0.1024 -0.5613 0.0000 1.7866
|
|||
|
7 F :dyz 2.4152 -1.3465 -0.0000 1.0732
|
|||
|
8 F :fxxy -0.0174 0.0439 0.0040 -0.0369
|
|||
|
9 F :fyyy -0.0174 0.0439 -0.0013 -0.0369
|
|||
|
10 F :fyzz -0.0138 0.1061 -0.0000 0.1653
|
|||
|
11 F :fxxy -0.0937 0.2779 0.1411 0.6552
|
|||
|
12 F :fyyy -0.0937 0.2779 -0.0470 0.6552
|
|||
|
13 F :fyzz -1.5605 1.1675 0.0000 0.1270
|
|||
|
14 F :g500 0.2148 0.1061 -0.5385 -0.2545
|
|||
|
15 F :g500 0.2148 0.1061 0.1795 -0.2545
|
|||
|
16 F :g500 0.2853 -0.3997 -0.0000 -0.0398
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 8 (Au )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :dxy 0.0032 0.1195 -0.1362 -0.0000 -0.0381 0.2558 -0.1576
|
|||
|
2 F :dxy 0.0735 0.0782 0.1027 0.0000 2.3048 -3.3299 1.5231
|
|||
|
3 F :dxy 1.1444 -1.0575 -0.4886 0.0000 0.5714 0.3286 -0.1512
|
|||
|
4 F :fxyz 0.0103 -0.0452 -0.0685 -0.0000 0.2540 0.4741 0.7015
|
|||
|
5 F :fxyz -0.1027 0.7625 1.3389 0.0000 -0.9034 -0.8941 0.4215
|
|||
|
6 F :g500 -0.0190 0.0791 -0.0816 -0.2116 -0.3341 0.4019 -0.1496
|
|||
|
7 F :g500 -0.0190 0.0791 -0.0816 0.2116 -0.3341 0.4019 -0.1496
|
|||
|
8 F :g500 -0.0031 0.0146 -0.1256 -0.0000 0.2664 0.7629 -0.8245
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :dxy -3.7964
|
|||
|
2 F :dxy 15.3147
|
|||
|
3 F :dxy -0.4879
|
|||
|
4 F :fxyz 0.0312
|
|||
|
5 F :fxyz -0.0416
|
|||
|
6 F :g500 -1.6258
|
|||
|
7 F :g500 -1.6258
|
|||
|
8 F :g500 -1.6342
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.65 seconds
|
|||
|
Total wall time used in SIRIUS : 0.36 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 20:04:36 2020
|
|||
|
Host name : nazare092.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 -26.3922
|
|||
|
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.3853
|
|||
|
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 : -198.1856180821630744
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -198.1855832156904569
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -198.1873991428139163
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -198.1876083197521154
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -198.1875551245220777
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -198.1875526815464639
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -198.1875539625286535
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -198.1875539761287541
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -198.1875539471356831
|
|||
|
Iter. 9: Coupled cluster CC2 energy : -198.1875539471809873
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -198.187553947181
|
|||
|
Final 2-norm of the CC vector function: 1.79274670D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -197.6589729126
|
|||
|
|
|||
|
Total MP2 energy: -198.1856180822
|
|||
|
|
|||
|
Total CC2 energy: -198.1875539472
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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.128
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.113
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 28
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7029380490 19.1279173260
|
|||
|
2 0.7810159838 21.2525260104
|
|||
|
3 1.1014062404 29.9707883793
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -197.484615898223154
|
|||
|
@@ 1 2 -197.406537963341634
|
|||
|
@@ 1 3 -197.086147706760073
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1279 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4891 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5109 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2311
|
|||
|
|
|||
|
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 | | 0.696258 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.696258 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.053684 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.053684 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197473
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031691
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.2525 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4985 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5015 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2497
|
|||
|
|
|||
|
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 | | 0.684833 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.684833 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.057019 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.094500 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.057019 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9764
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196467
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037424
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.9708 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3313 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6687 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1242
|
|||
|
|
|||
|
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 | | 0.956327 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.044865 |
|
|||
|
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | 0.063912 |
|
|||
|
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | 0.063912 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9616
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196297
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038308
|
|||
|
|
|||
|
--------------------------
|
|||
|
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.128
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.113
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 28
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6670847282 18.1522988403
|
|||
|
2 0.6876185818 18.7110534201
|
|||
|
3 1.0376007649 28.2345530710
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -197.520469218955952
|
|||
|
@@ 1 2 -197.499935365349614
|
|||
|
@@ 1 3 -197.149953182253228
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1523 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1706 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4067 % / 0.4227 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9351
|
|||
|
|
|||
|
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 | | 0.694997 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.694997 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.038440 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9836
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199169
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018214
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7111 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0561 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2725 % / 0.6714 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2441
|
|||
|
|
|||
|
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 | | -0.700320 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.700320 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.044028 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9914
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199054
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019431
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.2346 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8615 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3853 % / 0.7532 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3187
|
|||
|
|
|||
|
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 | | 0.949043 |
|
|||
|
| 5 5 | 1 1 | 85 | | 0.221483 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 6 1 | 1 1 1 2 | 113 28 | (+) 6356 | 0.022166 |
|
|||
|
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.030157 |
|
|||
|
| 7 1 7 1 | 1 1 1 2 | 128 28 | (+) 8156 | 0.022166 |
|
|||
|
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.030157 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9760
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198858
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021340
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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. 16
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4279408540 11.6448629975
|
|||
|
2 1.0120922732 27.5404317031
|
|||
|
3 1.1126597367 30.2770115909
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -197.759613093173556
|
|||
|
@@ 2 2 -197.175461673938145
|
|||
|
@@ 2 3 -197.074894210460428
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6449 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2834 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7166 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0899
|
|||
|
|
|||
|
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 | | 0.977462 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.040778 |
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.075931 |
|
|||
|
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.039093 |
|
|||
|
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.041518 |
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.090059 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9870
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196248
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038557
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5404 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6791 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3209 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3956
|
|||
|
|
|||
|
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 | | 0.959355 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | 0.081217 |
|
|||
|
| 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | 0.062889 |
|
|||
|
| 6 5 5 5 | 8 16 1 1 | 73 100 | 11557 | -0.036702 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9655
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196651
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036446
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.2770 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2680 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7320 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0789
|
|||
|
|
|||
|
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 | | 0.971937 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 9 20 1 1 | 39 20 | 2243 | 0.065273 |
|
|||
|
| 1 1 2 1 | 24 20 1 1 | 54 20 | 2258 | 0.061606 |
|
|||
|
| 6 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.057982 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196233
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038637
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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. 16
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4152330917 11.2990671952
|
|||
|
2 0.9861432834 26.8343237703
|
|||
|
3 1.1029681449 30.0132899611
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -197.772320855472714
|
|||
|
@@ 2 2 -197.201410663794519
|
|||
|
@@ 2 3 -197.084585802321385
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2991 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7475 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4042 % / 0.8483 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8793
|
|||
|
|
|||
|
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 | | 0.986790 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.033203 |
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.037778 |
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.040370 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9889
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198744
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022383
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.8343 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9967 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3210 % / 0.6823 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9334
|
|||
|
|
|||
|
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 | | 0.941160 |
|
|||
|
| 5 6 | 3 1 | 83 | | -0.209677 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | -0.030051 |
|
|||
|
| 2 5 1 5 | 15 17 2 1 | 30 101 | (+) 11630 | 0.023405 |
|
|||
|
| 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | -0.029891 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9654
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198994
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020033
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.0133 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7373 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3985 % / 0.8642 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8429
|
|||
|
|
|||
|
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 | | 0.960394 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 9 20 1 1 | 39 20 | (+) 2243 | 0.024760 |
|
|||
|
| 1 1 2 1 | 9 20 1 1 | 39 20 | (-) 2243 | -0.032580 |
|
|||
|
| 1 1 2 1 | 24 20 1 1 | 54 20 | (+) 2258 | 0.026054 |
|
|||
|
| 1 1 2 1 | 24 20 1 1 | 54 20 | (-) 2258 | -0.030122 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9621
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198733
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022474
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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. 16
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4279408540 11.6448629975
|
|||
|
2 1.0120922732 27.5404317031
|
|||
|
3 1.1126597367 30.2770115909
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -197.759613093173584
|
|||
|
@@ 3 2 -197.175461673938145
|
|||
|
@@ 3 3 -197.074894210460684
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6449 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2834 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7166 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0899
|
|||
|
|
|||
|
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 | | 0.977462 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.039093 |
|
|||
|
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.041518 |
|
|||
|
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.075931 |
|
|||
|
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.040778 |
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.090059 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9870
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196248
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038557
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5404 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6791 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3209 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3956
|
|||
|
|
|||
|
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 | | 0.959355 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | 0.081217 |
|
|||
|
| 1 5 3 5 | 26 26 1 1 | 64 110 | 12708 | -0.036702 |
|
|||
|
| 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | 0.062889 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9655
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196651
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036446
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.2770 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2680 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7320 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0789
|
|||
|
|
|||
|
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 | | 0.971937 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 1 20 1 1 | 39 20 | 2243 | 0.061606 |
|
|||
|
| 1 1 3 1 | 16 20 1 1 | 54 20 | 2258 | 0.065273 |
|
|||
|
| 7 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.057982 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196233
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038637
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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. 16
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4152330917 11.2990671952
|
|||
|
2 0.9861432834 26.8343237703
|
|||
|
3 1.1029681449 30.0132899611
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -197.772320855472714
|
|||
|
@@ 3 2 -197.201410663794519
|
|||
|
@@ 3 3 -197.084585802321612
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2991 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7475 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4042 % / 0.8483 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8793
|
|||
|
|
|||
|
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 | | 0.986790 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.037778 |
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.040370 |
|
|||
|
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.033203 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9889
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198744
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022383
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.8343 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9967 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3210 % / 0.6823 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9334
|
|||
|
|
|||
|
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 | | 0.941160 |
|
|||
|
| 5 7 | 3 1 | 91 | | -0.209677 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | -0.030051 |
|
|||
|
| 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | -0.029891 |
|
|||
|
| 3 5 2 6 | 6 17 1 1 | 22 97 | (+) 24558 | -0.023405 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9654
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198994
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020033
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.0133 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7373 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3985 % / 0.8642 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8429
|
|||
|
|
|||
|
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 | | 0.960394 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 1 20 1 1 | 39 20 | (+) 2243 | 0.026054 |
|
|||
|
| 1 1 3 1 | 1 20 1 1 | 39 20 | (-) 2243 | -0.030122 |
|
|||
|
| 1 1 3 1 | 16 20 1 1 | 54 20 | (+) 2258 | 0.024760 |
|
|||
|
| 1 1 3 1 | 16 20 1 1 | 54 20 | (-) 2258 | -0.032580 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9621
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198733
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022474
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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. 55
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 70
|
|||
|
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 0.7019324413 19.1005533491
|
|||
|
2 0.7029379663 19.1279150772
|
|||
|
3 1.2411803177 33.7742344977
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -197.485621505899530
|
|||
|
@@ 4 2 -197.484615980865243
|
|||
|
@@ 4 3 -196.946373629521304
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1006 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0756 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9244 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7615
|
|||
|
|
|||
|
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 | | 0.694367 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.694367 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.048799 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.048799 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.048799 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.048799 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197054
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034202
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1279 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8351 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1649 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5314
|
|||
|
|
|||
|
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 | | 0.693918 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.693918 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.055644 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.051361 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.055644 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.051361 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196810
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035581
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.7742 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5535 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4465 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1666
|
|||
|
|
|||
|
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 | | 0.685549 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.685549 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 3 1 | 2 2 1 2 | 33 29 | 15841 | 0.054439 |
|
|||
|
| 8 1 5 1 | 2 2 1 2 | 48 29 | 15856 | 0.050028 |
|
|||
|
| 7 1 6 1 | 9 27 1 2 | 63 54 | 17971 | 0.050028 |
|
|||
|
| 6 1 7 1 | 9 27 1 2 | 78 54 | 17986 | 0.054439 |
|
|||
|
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.050870 |
|
|||
|
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.050870 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194477
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046675
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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. 55
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 70
|
|||
|
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 0.6876188389 18.7110604159
|
|||
|
2 0.7021164854 19.1055614444
|
|||
|
3 1.2336576571 33.5695324906
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -197.499935108259763
|
|||
|
@@ 4 2 -197.485437461778616
|
|||
|
@@ 4 3 -196.953896290091222
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7111 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0561 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2726 % / 0.6714 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2441
|
|||
|
|
|||
|
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 | | 0.700320 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.700320 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.023087 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.020939 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.023087 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.020939 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9914
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199054
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019431
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1056 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9640 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2836 % / 0.7524 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7739
|
|||
|
|
|||
|
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 | | -0.701162 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.701162 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.026811 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.022480 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.026811 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.022480 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9928
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198961
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020356
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.5695 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2315 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5056 % / 1.2629 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4528
|
|||
|
|
|||
|
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 | | 0.697136 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.697136 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 3 1 | 2 2 1 2 | 33 29 | (-) 15841 | -0.027607 |
|
|||
|
| 6 1 7 1 | 9 27 1 2 | 78 54 | (-) 17986 | -0.027607 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9867
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198224
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026597
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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. 29
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4702610470 12.7964540293
|
|||
|
2 0.4909183349 13.3585674278
|
|||
|
3 1.0531540572 28.6577796823
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -197.717292900165887
|
|||
|
@@ 5 2 -197.696635612241550
|
|||
|
@@ 5 3 -197.134399889996217
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7965 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9020 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0980 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5928
|
|||
|
|
|||
|
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 | | -0.694511 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.694511 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.041248 |
|
|||
|
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.038361 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.057739 |
|
|||
|
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.038361 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.041248 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.057739 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196878
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035202
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3586 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5968 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4032 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3277
|
|||
|
|
|||
|
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 | | 0.693825 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.693825 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.046893 |
|
|||
|
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.038935 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.058801 |
|
|||
|
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.038935 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.046893 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.058801 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196567
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036896
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.6578 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7898 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2102 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7699
|
|||
|
|
|||
|
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 | | 0.962088 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | -0.046133 |
|
|||
|
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | 0.074102 |
|
|||
|
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | 0.074102 |
|
|||
|
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.056944 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9705
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195745
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041037
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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. 29
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4428488019 12.0505288946
|
|||
|
2 0.4612516168 12.5512949610
|
|||
|
3 1.0294335845 28.0123127864
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -197.744705145313020
|
|||
|
@@ 5 2 -197.726302330426762
|
|||
|
@@ 5 3 -197.158120362681956
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0505 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0533 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3277 % / 0.6191 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2287
|
|||
|
|
|||
|
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 | | 0.698965 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.698965 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.019784 |
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.020183 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.023684 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.020183 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.023684 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.019784 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199051
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019460
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5513 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9725 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3141 % / 0.7134 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8146
|
|||
|
|
|||
|
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 | | 0.701172 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.701172 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.023052 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.024176 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.023052 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.024176 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9927
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198970
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020273
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.0123 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6349 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4821 % / 0.8830 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5003
|
|||
|
|
|||
|
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 | | 0.217816 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.953071 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | 0.030553 |
|
|||
|
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.035703 |
|
|||
|
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | 0.030553 |
|
|||
|
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.035703 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198630
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023367
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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. 31
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4284708379 11.6592845923
|
|||
|
2 0.5782205860 15.7341825240
|
|||
|
3 1.1748092515 31.9681859152
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -197.759083109300235
|
|||
|
@@ 6 2 -197.609333361171309
|
|||
|
@@ 6 3 -197.012744695710978
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6593 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9369 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0631 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6256
|
|||
|
|
|||
|
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 | | 0.964345 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.071675 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.058720 |
|
|||
|
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.038020 |
|
|||
|
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.035202 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9702
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196913
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035003
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7342 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5634 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4366 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3008
|
|||
|
|
|||
|
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 | | 0.961919 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.079308 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.067471 |
|
|||
|
| 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.038867 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9683
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196533
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037076
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.9682 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2573 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7427 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9548
|
|||
|
|
|||
|
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 | | -0.647913 |
|
|||
|
| 4 7 | 1 1 | 109 | | -0.647913 |
|
|||
|
| 5 2 | 1 1 | 31 | | -0.325312 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 4 3 1 1 | 4 3 | 290 | 0.010287 |
|
|||
|
| 5 2 1 1 | 27 3 1 1 | 27 3 | 313 | 0.008284 |
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.007953 |
|
|||
|
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.007768 |
|
|||
|
| 5 2 1 1 | 27 12 1 2 | 27 27 | 3745 | -0.012829 |
|
|||
|
| 5 2 1 1 | 24 12 2 2 | 52 27 | 3770 | -0.012829 |
|
|||
|
| 6 2 2 1 | 12 4 1 1 | 68 4 | 497 | 0.008125 |
|
|||
|
| 7 2 3 1 | 10 10 1 2 | 81 25 | 3513 | -0.007512 |
|
|||
|
| 7 2 3 1 | 4 12 1 2 | 75 27 | 3793 | -0.010648 |
|
|||
|
| 1 2 5 1 | 7 4 1 1 | 93 4 | 522 | 0.008125 |
|
|||
|
| 1 2 5 1 | 22 9 1 2 | 108 24 | 3397 | 0.007669 |
|
|||
|
| 1 2 5 1 | 20 10 1 2 | 106 25 | 3538 | -0.007512 |
|
|||
|
| 2 2 6 1 | 9 2 1 1 | 122 2 | 265 | 0.010287 |
|
|||
|
| 3 2 7 1 | 5 9 1 2 | 133 24 | 3422 | 0.007669 |
|
|||
|
| 3 2 7 1 | 1 10 1 2 | 129 25 | 3561 | -0.007154 |
|
|||
|
| 6 1 2 2 | 11 17 1 1 | 67 47 | 6645 | -0.009082 |
|
|||
|
| 1 1 5 2 | 8 16 1 1 | 94 46 | 6529 | -0.015989 |
|
|||
|
| 1 1 5 2 | 6 17 1 1 | 92 47 | 6670 | -0.007280 |
|
|||
|
| 2 1 6 2 | 6 16 1 1 | 119 46 | 6554 | -0.012958 |
|
|||
|
| 2 1 6 2 | 2 17 1 1 | 115 47 | 6693 | -0.006695 |
|
|||
|
| 3 1 7 2 | 14 16 1 1 | 142 46 | 6577 | -0.017709 |
|
|||
|
| 5 4 1 3 | 23 2 1 1 | 23 59 | 8317 | -0.011983 |
|
|||
|
| 2 4 6 3 | 5 1 1 1 | 118 58 | 8269 | -0.011409 |
|
|||
|
| 2 4 6 3 | 3 2 1 1 | 116 59 | 8410 | -0.008311 |
|
|||
|
| 3 4 7 3 | 15 1 1 1 | 143 58 | 8294 | -0.014439 |
|
|||
|
| 5 6 1 5 | 24 6 1 1 | 24 71 | 10034 | 0.014583 |
|
|||
|
| 5 6 1 5 | 19 6 2 1 | 47 71 | 10057 | 0.014752 |
|
|||
|
| 5 6 1 5 | 21 8 1 1 | 21 73 | 10317 | -0.007765 |
|
|||
|
| 5 6 1 5 | 6 9 2 1 | 34 74 | 10473 | 0.007352 |
|
|||
|
| 6 6 2 5 | 3 9 1 1 | 59 74 | 10498 | 0.007352 |
|
|||
|
| 7 6 3 5 | 1 7 1 1 | 72 72 | 10225 | -0.007331 |
|
|||
|
| 1 6 5 5 | 2 7 1 1 | 88 72 | 10241 | -0.009628 |
|
|||
|
| 3 6 7 5 | 14 5 1 1 | 142 70 | 10009 | 0.014583 |
|
|||
|
| 3 6 7 5 | 11 7 1 1 | 139 72 | 10292 | 0.007582 |
|
|||
|
| 5 5 1 6 | 10 13 1 1 | 10 93 | 13166 | 0.007343 |
|
|||
|
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.031583 |
|
|||
|
| 5 5 1 6 | 6 14 1 1 | 6 94 | 13305 | -0.010653 |
|
|||
|
| 5 5 1 6 | 9 14 1 1 | 9 94 | 13308 | -0.010387 |
|
|||
|
| 5 5 1 6 | 6 14 2 1 | 34 94 | 13333 | 0.009754 |
|
|||
|
| 5 5 1 6 | 20 16 1 1 | 20 96 | 13605 | -0.008404 |
|
|||
|
| 5 5 1 6 | 17 16 2 1 | 45 96 | 13630 | -0.007036 |
|
|||
|
| 5 5 1 6 | 9 25 1 1 | 9 105 | 14881 | 0.010426 |
|
|||
|
| 5 5 1 6 | 6 25 2 1 | 34 105 | 14906 | 0.014300 |
|
|||
|
| 5 5 1 6 | 7 26 1 1 | 7 106 | 15022 | -0.012592 |
|
|||
|
| 5 5 1 6 | 2 26 2 1 | 30 106 | 15045 | -0.009678 |
|
|||
|
| 5 5 1 6 | 5 26 2 1 | 33 106 | 15048 | -0.009687 |
|
|||
|
| 5 5 1 6 | 3 27 1 1 | 3 107 | 15161 | 0.010125 |
|
|||
|
| 5 5 1 6 | 16 28 2 1 | 44 108 | 15345 | -0.007011 |
|
|||
|
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.019694 |
|
|||
|
| 6 5 2 6 | 2 26 1 1 | 58 106 | 15073 | 0.010321 |
|
|||
|
| 6 5 2 6 | 13 28 1 1 | 69 108 | 15370 | -0.008379 |
|
|||
|
| 7 5 3 6 | 3 14 1 1 | 74 94 | 13373 | 0.019920 |
|
|||
|
| 7 5 3 6 | 1 15 1 1 | 72 95 | 13514 | -0.007206 |
|
|||
|
| 7 5 3 6 | 14 25 1 1 | 85 105 | 14957 | 0.006646 |
|
|||
|
| 1 5 5 6 | 15 13 1 1 | 101 93 | 13257 | -0.012388 |
|
|||
|
| 1 5 5 6 | 13 14 1 1 | 99 94 | 13398 | 0.014797 |
|
|||
|
| 1 5 5 6 | 12 26 1 1 | 98 106 | 15113 | 0.014890 |
|
|||
|
| 1 5 5 6 | 10 27 1 1 | 96 107 | 15254 | 0.007247 |
|
|||
|
| 2 5 6 6 | 15 12 1 1 | 128 92 | 13141 | 0.011216 |
|
|||
|
| 2 5 6 6 | 13 13 1 1 | 126 93 | 13282 | -0.010157 |
|
|||
|
| 2 5 6 6 | 9 14 1 1 | 122 94 | 13421 | 0.012603 |
|
|||
|
| 2 5 6 6 | 12 25 1 1 | 125 105 | 14997 | -0.010360 |
|
|||
|
| 2 5 6 6 | 10 26 1 1 | 123 106 | 15138 | 0.020014 |
|
|||
|
| 6 1 1 1 | 8 11 2 2 | 23 38 | 20903 | 0.015894 |
|
|||
|
| 6 1 1 1 | 9 11 2 2 | 24 38 | 20904 | 0.006884 |
|
|||
|
| 5 1 2 1 | 8 11 1 2 | 38 38 | 20918 | 0.013431 |
|
|||
|
| 5 1 2 1 | 23 11 1 2 | 53 38 | 20933 | 0.013818 |
|
|||
|
| 5 1 2 1 | 25 11 1 2 | 55 38 | 20935 | 0.009756 |
|
|||
|
| 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | -0.031051 |
|
|||
|
| 1 1 6 1 | 1 11 1 2 | 82 38 | 20962 | -0.012656 |
|
|||
|
| 1 1 6 1 | 15 11 1 2 | 96 38 | 20976 | -0.027279 |
|
|||
|
| 1 1 6 1 | 16 11 1 2 | 97 38 | 20977 | -0.011247 |
|
|||
|
| 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.012192 |
|
|||
|
| 4 1 7 1 | 5 10 1 2 | 113 37 | 20877 | -0.010242 |
|
|||
|
| 4 1 7 1 | 8 10 1 2 | 116 37 | 20880 | 0.008502 |
|
|||
|
| 1 3 6 3 | 8 13 1 1 | 89 82 | 26073 | -0.008899 |
|
|||
|
| 1 3 6 3 | 23 13 1 1 | 104 82 | 26088 | -0.008377 |
|
|||
|
| 6 5 1 5 | 9 19 1 1 | 9 103 | 28429 | 0.015064 |
|
|||
|
| 6 5 1 5 | 11 19 1 1 | 11 103 | 28431 | 0.014502 |
|
|||
|
| 6 5 1 5 | 9 19 2 1 | 24 103 | 28444 | 0.013233 |
|
|||
|
| 6 5 1 5 | 11 19 2 1 | 26 103 | 28446 | 0.013409 |
|
|||
|
| 5 5 2 5 | 10 19 1 1 | 40 103 | 28460 | 0.009813 |
|
|||
|
| 2 5 5 5 | 1 19 1 1 | 67 103 | 28487 | -0.026797 |
|
|||
|
| 2 5 5 5 | 2 19 1 1 | 68 103 | 28488 | -0.013216 |
|
|||
|
| 2 5 5 5 | 3 19 1 1 | 69 103 | 28489 | 0.011959 |
|
|||
|
| 1 5 6 5 | 17 18 1 1 | 98 102 | 28402 | 0.018219 |
|
|||
|
| 1 5 6 5 | 19 18 1 1 | 100 102 | 28404 | -0.007979 |
|
|||
|
| 1 5 6 5 | 21 18 1 1 | 102 102 | 28406 | 0.009725 |
|
|||
|
| 1 5 6 5 | 1 19 1 1 | 82 103 | 28502 | -0.022182 |
|
|||
|
| 1 5 6 5 | 2 19 1 1 | 83 103 | 28503 | -0.010894 |
|
|||
|
| 1 5 6 5 | 3 19 1 1 | 84 103 | 28504 | 0.010158 |
|
|||
|
| 6 7 1 7 | 6 7 2 1 | 21 134 | 32037 | -0.020992 |
|
|||
|
| 6 7 1 7 | 7 7 2 1 | 22 134 | 32038 | -0.010815 |
|
|||
|
| 6 7 1 7 | 8 7 2 1 | 23 134 | 32039 | 0.010091 |
|
|||
|
| 5 7 2 7 | 22 6 1 1 | 52 133 | 31952 | 0.018219 |
|
|||
|
| 5 7 2 7 | 26 6 1 1 | 56 133 | 31956 | 0.009725 |
|
|||
|
| 5 7 2 7 | 6 7 1 1 | 36 134 | 32052 | -0.027987 |
|
|||
|
| 5 7 2 7 | 7 7 1 1 | 37 134 | 32053 | -0.013296 |
|
|||
|
| 5 7 2 7 | 8 7 1 1 | 38 134 | 32054 | 0.012027 |
|
|||
|
| 2 7 5 7 | 13 6 1 1 | 79 133 | 31979 | 0.012780 |
|
|||
|
| 2 7 5 7 | 15 6 1 1 | 81 133 | 31981 | 0.013385 |
|
|||
|
| 1 7 6 7 | 13 6 1 1 | 94 133 | 31994 | 0.015517 |
|
|||
|
| 1 7 6 7 | 15 6 1 1 | 96 133 | 31996 | 0.014525 |
|
|||
|
| 4 7 7 7 | 2 6 1 1 | 110 133 | 32010 | 0.009813 |
|
|||
|
| 4 7 6 6 | 4 5 1 1 | 85 59 | 39873 | -0.007979 |
|
|||
|
| 6 1 3 3 | 10 27 1 1 | 41 65 | 48221 | -0.007582 |
|
|||
|
| 4 1 5 3 | 6 27 1 1 | 52 65 | 48232 | -0.007765 |
|
|||
|
| 3 1 6 3 | 7 26 1 1 | 61 64 | 48157 | -0.007331 |
|
|||
|
| 2 1 7 3 | 6 26 1 1 | 75 64 | 48171 | -0.009628 |
|
|||
|
| 7 7 2 5 | 1 15 1 1 | 17 80 | 49457 | -0.007206 |
|
|||
|
| 3 7 6 5 | 15 13 1 1 | 69 78 | 49341 | 0.007856 |
|
|||
|
| 7 5 2 7 | 13 9 1 1 | 29 97 | 50897 | 0.011937 |
|
|||
|
| 6 5 3 7 | 4 11 1 1 | 35 99 | 51071 | 0.007762 |
|
|||
|
| 2 5 7 7 | 8 12 1 1 | 77 100 | 51197 | -0.007247 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9819
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197238
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006624
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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. 31
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4131084988 11.2412540815
|
|||
|
2 0.5754580126 15.6590090773
|
|||
|
3 1.1299037609 30.7462453592
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -197.774445448372148
|
|||
|
@@ 6 2 -197.612095934591252
|
|||
|
@@ 6 3 -197.057650186241915
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2413 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0006 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3170 % / 0.6823 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9531
|
|||
|
|
|||
|
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 | | 0.977696 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.032021 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.025223 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.029374 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198998
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019994
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6590 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8326 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3664 % / 0.8010 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2010
|
|||
|
|
|||
|
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 | | 0.977391 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.037490 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.030461 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.034099 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198829
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021609
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.7462 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3048 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2207 % / 0.4745 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.9521
|
|||
|
|
|||
|
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 | | -0.699775 |
|
|||
|
| 4 7 | 1 1 | 109 | | -0.699775 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 4 3 1 1 | 4 3 | (-) 290 | 0.005602 |
|
|||
|
| 5 2 1 1 | 13 5 2 1 | 41 5 | (-) 613 | 0.003474 |
|
|||
|
| 5 2 1 1 | 27 12 1 2 | 27 27 | (-) 3745 | -0.006840 |
|
|||
|
| 5 2 1 1 | 24 12 2 2 | 52 27 | (-) 3770 | -0.006840 |
|
|||
|
| 6 2 2 1 | 12 4 1 1 | 68 4 | (-) 497 | 0.004283 |
|
|||
|
| 6 2 2 1 | 10 5 1 1 | 66 5 | (-) 638 | 0.003474 |
|
|||
|
| 7 2 3 1 | 10 10 1 2 | 81 25 | (-) 3513 | -0.003936 |
|
|||
|
| 1 2 5 1 | 7 4 1 1 | 93 4 | (-) 522 | 0.004283 |
|
|||
|
| 1 2 5 1 | 22 9 1 2 | 108 24 | (-) 3397 | 0.003834 |
|
|||
|
| 1 2 5 1 | 20 10 1 2 | 106 25 | (-) 3538 | -0.003936 |
|
|||
|
| 2 2 6 1 | 9 2 1 1 | 122 2 | (-) 265 | 0.005602 |
|
|||
|
| 3 2 7 1 | 5 9 1 2 | 133 24 | (-) 3422 | 0.003834 |
|
|||
|
| 6 1 2 2 | 11 17 1 1 | 67 47 | (-) 6645 | -0.004413 |
|
|||
|
| 1 1 5 2 | 8 16 1 1 | 94 46 | (-) 6529 | -0.007687 |
|
|||
|
| 1 1 5 2 | 6 17 1 1 | 92 47 | (-) 6670 | -0.003539 |
|
|||
|
| 2 1 6 2 | 6 16 1 1 | 119 46 | (-) 6554 | -0.006174 |
|
|||
|
| 1 4 5 3 | 5 2 1 1 | 91 59 | (-) 8385 | -0.003488 |
|
|||
|
| 2 4 6 3 | 5 1 1 1 | 118 58 | (+) 8269 | -0.005265 |
|
|||
|
| 2 4 6 3 | 5 1 1 1 | 118 58 | (-) 8269 | -0.006071 |
|
|||
|
| 2 4 6 3 | 3 2 1 1 | 116 59 | (-) 8410 | -0.004362 |
|
|||
|
| 3 4 7 3 | 15 1 1 1 | 143 58 | (-) 8294 | -0.007584 |
|
|||
|
| 5 6 1 5 | 24 6 1 1 | 24 71 | (-) 10034 | 0.005998 |
|
|||
|
| 5 6 1 5 | 21 8 1 1 | 21 73 | (-) 10317 | 0.004304 |
|
|||
|
| 5 6 1 5 | 6 9 2 1 | 34 74 | (-) 10473 | 0.003744 |
|
|||
|
| 6 6 2 5 | 3 9 1 1 | 59 74 | (-) 10498 | 0.003744 |
|
|||
|
| 7 6 3 5 | 1 7 1 1 | 72 72 | (-) 10225 | 0.003971 |
|
|||
|
| 7 6 3 5 | 15 7 1 1 | 86 72 | (+) 10239 | -0.006112 |
|
|||
|
| 1 6 5 5 | 27 7 1 1 | 113 72 | (-) 10266 | 0.005398 |
|
|||
|
| 3 6 7 5 | 14 5 1 1 | 142 70 | (-) 10009 | 0.005998 |
|
|||
|
| 3 6 7 5 | 9 7 1 1 | 137 72 | (+) 10290 | -0.004795 |
|
|||
|
| 3 6 7 5 | 10 7 1 1 | 138 72 | (-) 10291 | -0.004742 |
|
|||
|
| 3 6 7 5 | 11 7 1 1 | 139 72 | (-) 10292 | -0.004106 |
|
|||
|
| 3 6 7 5 | 12 7 1 1 | 140 72 | (+) 10293 | 0.004256 |
|
|||
|
| 5 5 1 6 | 10 13 1 1 | 10 93 | (-) 13166 | 0.003848 |
|
|||
|
| 5 5 1 6 | 9 14 1 1 | 9 94 | (-) 13308 | -0.004283 |
|
|||
|
| 5 5 1 6 | 6 14 2 1 | 34 94 | (+) 13333 | 0.004533 |
|
|||
|
| 5 5 1 6 | 6 14 2 1 | 34 94 | (-) 13333 | 0.004698 |
|
|||
|
| 5 5 1 6 | 19 15 2 1 | 47 95 | (-) 13489 | 0.003869 |
|
|||
|
| 5 5 1 6 | 20 16 1 1 | 20 96 | (-) 13605 | -0.004593 |
|
|||
|
| 5 5 1 6 | 17 16 2 1 | 45 96 | (-) 13630 | -0.003764 |
|
|||
|
| 5 5 1 6 | 9 25 1 1 | 9 105 | (+) 14881 | 0.004963 |
|
|||
|
| 5 5 1 6 | 7 26 1 1 | 7 106 | (-) 15022 | -0.005168 |
|
|||
|
| 5 5 1 6 | 5 26 2 1 | 33 106 | (-) 15048 | -0.004664 |
|
|||
|
| 5 5 1 6 | 3 27 2 1 | 31 107 | (-) 15189 | -0.003706 |
|
|||
|
| 5 5 1 6 | 16 28 2 1 | 44 108 | (+) 15345 | -0.003530 |
|
|||
|
| 5 5 1 6 | 16 28 2 1 | 44 108 | (-) 15345 | -0.003778 |
|
|||
|
| 6 5 2 6 | 2 25 1 1 | 58 105 | (-) 14930 | -0.003758 |
|
|||
|
| 6 5 2 6 | 2 26 1 1 | 58 106 | (-) 15073 | 0.004249 |
|
|||
|
| 6 5 2 6 | 15 27 1 1 | 71 107 | (-) 15229 | -0.003875 |
|
|||
|
| 6 5 2 6 | 13 28 1 1 | 69 108 | (-) 15370 | -0.004607 |
|
|||
|
| 1 5 5 6 | 15 13 1 1 | 101 93 | (+) 13257 | -0.005836 |
|
|||
|
| 1 5 5 6 | 15 13 1 1 | 101 93 | (-) 13257 | -0.005124 |
|
|||
|
| 1 5 5 6 | 13 14 1 1 | 99 94 | (-) 13398 | 0.003768 |
|
|||
|
| 1 5 5 6 | 12 26 1 1 | 98 106 | (+) 15113 | 0.007594 |
|
|||
|
| 1 5 5 6 | 12 26 1 1 | 98 106 | (-) 15113 | 0.003730 |
|
|||
|
| 2 5 6 6 | 15 12 1 1 | 128 92 | (-) 13141 | 0.004070 |
|
|||
|
| 2 5 6 6 | 13 13 1 1 | 126 93 | (-) 13282 | -0.004728 |
|
|||
|
| 2 5 6 6 | 12 14 1 1 | 125 94 | (-) 13424 | 0.003649 |
|
|||
|
| 2 5 6 6 | 10 15 1 1 | 123 95 | (+) 13565 | -0.004532 |
|
|||
|
| 2 5 6 6 | 12 25 1 1 | 125 105 | (+) 14997 | -0.005332 |
|
|||
|
| 2 5 6 6 | 12 25 1 1 | 125 105 | (-) 14997 | -0.004772 |
|
|||
|
| 6 1 1 1 | 9 12 2 2 | 24 39 | (+) 21020 | -0.003764 |
|
|||
|
| 6 1 1 1 | 8 13 2 2 | 23 40 | (+) 21135 | -0.003694 |
|
|||
|
| 5 1 2 1 | 20 13 1 2 | 50 40 | (+) 21162 | 0.005137 |
|
|||
|
| 1 1 6 1 | 21 15 1 2 | 102 42 | (+) 21446 | 0.006880 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.003895 |
|
|||
|
| 6 5 1 5 | 9 19 1 1 | 9 103 | (-) 28429 | -0.008579 |
|
|||
|
| 6 5 1 5 | 11 19 1 1 | 11 103 | (-) 28431 | -0.007726 |
|
|||
|
| 6 5 1 5 | 9 19 2 1 | 24 103 | (-) 28444 | -0.006928 |
|
|||
|
| 6 5 1 5 | 11 19 2 1 | 26 103 | (-) 28446 | -0.007088 |
|
|||
|
| 5 5 2 5 | 9 19 1 1 | 39 103 | (-) 28459 | -0.004840 |
|
|||
|
| 5 5 2 5 | 10 19 1 1 | 40 103 | (-) 28460 | -0.004817 |
|
|||
|
| 5 5 2 5 | 13 19 1 1 | 43 103 | (-) 28463 | 0.003454 |
|
|||
|
| 5 5 2 5 | 6 21 1 1 | 36 105 | (+) 28688 | -0.003572 |
|
|||
|
| 2 5 5 5 | 1 19 1 1 | 67 103 | (-) 28487 | 0.014690 |
|
|||
|
| 2 5 5 5 | 2 19 1 1 | 68 103 | (-) 28488 | 0.005550 |
|
|||
|
| 2 5 5 5 | 3 19 1 1 | 69 103 | (-) 28489 | -0.003721 |
|
|||
|
| 1 5 6 5 | 17 18 1 1 | 98 102 | (+) 28402 | 0.006218 |
|
|||
|
| 1 5 6 5 | 17 18 1 1 | 98 102 | (-) 28402 | -0.009049 |
|
|||
|
| 1 5 6 5 | 21 18 1 1 | 102 102 | (-) 28406 | -0.005143 |
|
|||
|
| 1 5 6 5 | 1 19 1 1 | 82 103 | (+) 28502 | -0.009977 |
|
|||
|
| 1 5 6 5 | 1 19 1 1 | 82 103 | (-) 28502 | 0.011534 |
|
|||
|
| 1 5 6 5 | 2 19 1 1 | 83 103 | (+) 28503 | -0.004573 |
|
|||
|
| 1 5 6 5 | 2 19 1 1 | 83 103 | (-) 28503 | 0.005010 |
|
|||
|
| 1 5 6 5 | 3 19 1 1 | 84 103 | (+) 28504 | 0.003971 |
|
|||
|
| 1 5 6 5 | 3 19 1 1 | 84 103 | (-) 28504 | -0.004376 |
|
|||
|
| 6 7 1 7 | 6 7 2 1 | 21 134 | (-) 32037 | 0.011692 |
|
|||
|
| 6 7 1 7 | 7 7 2 1 | 22 134 | (-) 32038 | 0.005031 |
|
|||
|
| 6 7 1 7 | 8 7 2 1 | 23 134 | (-) 32039 | -0.004406 |
|
|||
|
| 5 7 2 7 | 22 6 1 1 | 52 133 | (+) 31952 | 0.006218 |
|
|||
|
| 5 7 2 7 | 22 6 1 1 | 52 133 | (-) 31952 | -0.009049 |
|
|||
|
| 5 7 2 7 | 24 6 1 1 | 54 133 | (-) 31954 | -0.004253 |
|
|||
|
| 5 7 2 7 | 26 6 1 1 | 56 133 | (+) 31956 | 0.003572 |
|
|||
|
| 5 7 2 7 | 26 6 1 1 | 56 133 | (-) 31956 | -0.005143 |
|
|||
|
| 5 7 2 7 | 6 7 1 1 | 36 134 | (-) 32052 | 0.014533 |
|
|||
|
| 5 7 2 7 | 7 7 1 1 | 37 134 | (-) 32053 | 0.005529 |
|
|||
|
| 5 7 2 7 | 8 7 1 1 | 38 134 | (-) 32054 | -0.003690 |
|
|||
|
| 2 7 5 7 | 13 6 1 1 | 79 133 | (+) 31979 | 0.004579 |
|
|||
|
| 2 7 5 7 | 13 6 1 1 | 79 133 | (-) 31979 | -0.007408 |
|
|||
|
| 2 7 5 7 | 15 6 1 1 | 81 133 | (-) 31981 | -0.007164 |
|
|||
|
| 1 7 6 7 | 13 6 1 1 | 94 133 | (-) 31994 | -0.008099 |
|
|||
|
| 1 7 6 7 | 14 6 1 1 | 95 133 | (+) 31995 | 0.005867 |
|
|||
|
| 1 7 6 7 | 15 6 1 1 | 96 133 | (-) 31996 | -0.007650 |
|
|||
|
| 4 7 7 7 | 1 6 1 1 | 109 133 | (-) 32009 | -0.004840 |
|
|||
|
| 4 7 7 7 | 2 6 1 1 | 110 133 | (-) 32010 | -0.004817 |
|
|||
|
| 4 7 7 7 | 5 6 1 1 | 113 133 | (-) 32013 | 0.003454 |
|
|||
|
| 7 3 1 2 | 5 14 1 1 | 5 30 | (+) 36429 | 0.005137 |
|
|||
|
| 8 3 2 2 | 7 13 1 1 | 37 29 | (+) 36345 | -0.003764 |
|
|||
|
| 5 3 3 2 | 19 15 1 1 | 57 31 | (+) 36597 | 0.006880 |
|
|||
|
| 1 3 7 2 | 24 13 1 1 | 113 29 | (+) 36421 | -0.003694 |
|
|||
|
| 7 7 1 6 | 15 6 2 1 | 30 60 | (+) 39934 | 0.009977 |
|
|||
|
| 8 7 2 6 | 1 6 1 1 | 31 60 | (+) 39935 | 0.004573 |
|
|||
|
| 8 7 2 6 | 2 6 1 1 | 32 60 | (+) 39936 | -0.003971 |
|
|||
|
| 1 7 7 6 | 19 5 1 1 | 108 59 | (+) 39896 | -0.004369 |
|
|||
|
| 1 7 7 6 | 20 5 1 1 | 109 59 | (+) 39897 | 0.005301 |
|
|||
|
| 1 7 7 6 | 21 5 1 1 | 110 59 | (+) 39898 | -0.007607 |
|
|||
|
| 1 7 7 6 | 23 5 1 1 | 112 59 | (+) 39900 | 0.003533 |
|
|||
|
| 1 7 7 6 | 24 12 1 1 | 113 66 | (-) 40713 | 0.004253 |
|
|||
|
| 8 1 1 3 | 7 6 2 1 | 15 44 | (+) 46431 | 0.005265 |
|
|||
|
| 8 1 1 3 | 1 27 1 1 | 1 65 | (+) 48181 | 0.006116 |
|
|||
|
| 8 1 1 3 | 1 27 1 1 | 1 65 | (-) 48181 | -0.005398 |
|
|||
|
| 6 1 3 3 | 10 27 1 1 | 41 65 | (-) 48221 | 0.004106 |
|
|||
|
| 4 1 5 3 | 4 27 1 1 | 50 65 | (+) 48230 | -0.004795 |
|
|||
|
| 4 1 5 3 | 5 27 1 1 | 51 65 | (-) 48231 | -0.004742 |
|
|||
|
| 4 1 5 3 | 6 27 1 1 | 52 65 | (-) 48232 | 0.004304 |
|
|||
|
| 4 1 5 3 | 7 27 1 1 | 53 65 | (+) 48233 | 0.004256 |
|
|||
|
| 3 1 6 3 | 7 26 1 1 | 61 64 | (-) 48157 | 0.003971 |
|
|||
|
| 2 1 7 3 | 14 26 1 1 | 83 64 | (+) 48179 | -0.006112 |
|
|||
|
| 8 7 1 5 | 5 11 1 1 | 5 76 | (+) 49109 | -0.003986 |
|
|||
|
| 8 7 1 5 | 4 13 1 1 | 4 78 | (+) 49276 | 0.004533 |
|
|||
|
| 8 7 1 5 | 7 15 1 1 | 7 80 | (-) 49447 | -0.003869 |
|
|||
|
| 6 7 3 5 | 4 14 1 1 | 35 79 | (+) 49391 | 0.003406 |
|
|||
|
| 4 7 5 5 | 8 11 1 1 | 54 76 | (+) 49158 | -0.004031 |
|
|||
|
| 4 7 5 5 | 8 11 1 1 | 54 76 | (-) 49158 | 0.004055 |
|
|||
|
| 3 7 6 5 | 14 15 1 1 | 68 80 | (+) 49508 | 0.004532 |
|
|||
|
| 3 5 6 7 | 13 12 1 1 | 67 100 | (-) 51187 | -0.003875 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9918
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199304
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003335
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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. 39
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4284708379 11.6592845923
|
|||
|
2 0.5782205860 15.7341825240
|
|||
|
3 1.1748092515 31.9681859152
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -197.759083109300263
|
|||
|
@@ 7 2 -197.609333361171309
|
|||
|
@@ 7 3 -197.012744695710978
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6593 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9369 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0631 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6256
|
|||
|
|
|||
|
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 | | 0.964345 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.038020 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.071675 |
|
|||
|
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.035202 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.058720 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9702
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196913
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035003
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7342 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5634 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4366 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3008
|
|||
|
|
|||
|
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 | | 0.961919 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.067471 |
|
|||
|
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.079308 |
|
|||
|
| 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.038867 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9683
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196533
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037076
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.9682 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2573 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7427 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9548
|
|||
|
|
|||
|
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 | | 0.647913 |
|
|||
|
| 4 6 | 1 1 | 82 | | -0.647913 |
|
|||
|
| 5 3 | 1 1 | 39 | | -0.325312 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 7 3 2 1 | 35 3 | 321 | 0.008284 |
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.007953 |
|
|||
|
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.007768 |
|
|||
|
| 5 3 1 1 | 25 12 1 2 | 25 27 | 3743 | -0.012829 |
|
|||
|
| 5 3 1 1 | 7 12 2 2 | 35 27 | 3753 | 0.012829 |
|
|||
|
| 6 3 2 1 | 10 4 1 1 | 66 4 | 495 | 0.008125 |
|
|||
|
| 7 3 3 1 | 5 4 1 1 | 76 4 | 505 | -0.008125 |
|
|||
|
| 7 3 3 1 | 8 10 1 2 | 79 25 | 3511 | -0.007512 |
|
|||
|
| 7 3 3 1 | 12 12 1 2 | 83 27 | 3801 | -0.010648 |
|
|||
|
| 1 3 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.007669 |
|
|||
|
| 1 3 5 1 | 3 10 1 2 | 89 25 | 3521 | 0.007512 |
|
|||
|
| 2 3 6 1 | 7 2 1 1 | 120 2 | 263 | 0.010287 |
|
|||
|
| 2 3 6 1 | 3 9 1 2 | 116 24 | 3405 | -0.007669 |
|
|||
|
| 3 3 7 1 | 2 2 1 1 | 130 2 | 273 | -0.010287 |
|
|||
|
| 3 3 7 1 | 9 10 1 2 | 137 25 | 3569 | -0.007154 |
|
|||
|
| 5 1 1 3 | 7 9 1 1 | 7 47 | 6585 | -0.011983 |
|
|||
|
| 5 1 1 3 | 3 21 2 1 | 31 59 | 8325 | -0.017709 |
|
|||
|
| 5 1 1 3 | 4 22 1 1 | 4 60 | 8441 | -0.006695 |
|
|||
|
| 6 1 2 3 | 9 9 1 1 | 65 47 | 6643 | -0.008311 |
|
|||
|
| 1 1 5 3 | 6 8 1 1 | 92 46 | 6527 | -0.014439 |
|
|||
|
| 1 1 5 3 | 16 8 1 1 | 102 46 | 6537 | 0.011409 |
|
|||
|
| 1 1 5 3 | 3 21 1 1 | 89 59 | 8383 | -0.007280 |
|
|||
|
| 1 1 5 3 | 13 21 1 1 | 99 59 | 8393 | 0.009082 |
|
|||
|
| 2 1 6 3 | 3 20 1 1 | 116 58 | 8267 | -0.012958 |
|
|||
|
| 2 1 6 3 | 13 20 1 1 | 126 58 | 8277 | 0.015989 |
|
|||
|
| 5 7 1 5 | 7 6 1 1 | 7 71 | 10017 | -0.014583 |
|
|||
|
| 5 7 1 5 | 27 6 2 1 | 55 71 | 10065 | 0.014752 |
|
|||
|
| 5 7 1 5 | 4 8 1 1 | 4 73 | 10300 | 0.007582 |
|
|||
|
| 5 7 1 5 | 4 9 2 1 | 32 74 | 10471 | 0.007352 |
|
|||
|
| 5 7 1 5 | 14 9 2 1 | 42 74 | 10481 | -0.007352 |
|
|||
|
| 7 7 3 5 | 1 7 1 1 | 72 72 | 10225 | 0.007331 |
|
|||
|
| 1 7 5 5 | 10 7 1 1 | 96 72 | 10249 | -0.009628 |
|
|||
|
| 3 7 7 5 | 12 5 1 1 | 140 70 | 10007 | 0.014583 |
|
|||
|
| 3 7 7 5 | 8 7 1 1 | 136 72 | 10289 | 0.007765 |
|
|||
|
| 5 5 1 7 | 5 5 2 1 | 33 93 | 13189 | 0.006646 |
|
|||
|
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.019694 |
|
|||
|
| 5 5 1 7 | 6 6 1 1 | 6 94 | 13305 | 0.010321 |
|
|||
|
| 5 5 1 7 | 14 6 1 1 | 14 94 | 13313 | -0.009678 |
|
|||
|
| 5 5 1 7 | 17 6 1 1 | 17 94 | 13316 | 0.009687 |
|
|||
|
| 5 5 1 7 | 17 7 2 1 | 45 95 | 13487 | 0.007247 |
|
|||
|
| 5 5 1 7 | 18 8 1 1 | 18 96 | 13603 | -0.008379 |
|
|||
|
| 5 5 1 7 | 28 8 1 1 | 28 96 | 13613 | 0.007011 |
|
|||
|
| 5 5 1 7 | 7 17 1 1 | 7 105 | 14879 | 0.007343 |
|
|||
|
| 5 5 1 7 | 17 17 1 1 | 17 105 | 14889 | -0.011216 |
|
|||
|
| 5 5 1 7 | 2 18 2 1 | 30 106 | 15045 | 0.009754 |
|
|||
|
| 5 5 1 7 | 10 18 2 1 | 38 106 | 15053 | -0.010653 |
|
|||
|
| 5 5 1 7 | 13 18 2 1 | 41 106 | 15056 | 0.010387 |
|
|||
|
| 5 5 1 7 | 11 19 1 1 | 11 107 | 15169 | 0.012603 |
|
|||
|
| 5 5 1 7 | 14 20 2 1 | 42 108 | 15343 | -0.007036 |
|
|||
|
| 5 5 1 7 | 24 20 2 1 | 52 108 | 15353 | 0.008404 |
|
|||
|
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.031583 |
|
|||
|
| 6 5 2 7 | 13 19 1 1 | 69 107 | 15227 | -0.007206 |
|
|||
|
| 7 5 3 7 | 1 6 1 1 | 72 94 | 13371 | 0.020014 |
|
|||
|
| 7 5 3 7 | 11 6 1 1 | 82 94 | 13381 | -0.014890 |
|
|||
|
| 1 5 5 7 | 13 5 1 1 | 99 93 | 13255 | -0.012592 |
|
|||
|
| 1 5 5 7 | 23 5 1 1 | 109 93 | 13265 | 0.010360 |
|
|||
|
| 1 5 5 7 | 10 18 1 1 | 96 106 | 15111 | 0.014797 |
|
|||
|
| 1 5 5 7 | 20 18 1 1 | 106 106 | 15121 | -0.019920 |
|
|||
|
| 2 5 6 7 | 13 4 1 1 | 126 92 | 13139 | 0.014300 |
|
|||
|
| 2 5 6 7 | 10 17 1 1 | 123 105 | 14995 | -0.010157 |
|
|||
|
| 3 5 7 7 | 8 4 1 1 | 136 92 | 13149 | -0.010426 |
|
|||
|
| 3 5 7 7 | 2 6 1 1 | 130 94 | 13429 | 0.010125 |
|
|||
|
| 3 5 7 7 | 5 17 1 1 | 133 105 | 15005 | 0.012388 |
|
|||
|
| 5 6 2 7 | 3 10 1 1 | 33 79 | 25669 | -0.007979 |
|
|||
|
| 7 1 1 1 | 14 21 1 2 | 14 48 | 31798 | 0.015894 |
|
|||
|
| 7 1 1 1 | 15 21 1 2 | 15 48 | 31799 | 0.006884 |
|
|||
|
| 7 1 1 1 | 14 21 2 2 | 29 48 | 31813 | 0.013818 |
|
|||
|
| 8 1 2 1 | 1 21 1 2 | 31 48 | 31815 | 0.009756 |
|
|||
|
| 5 1 3 1 | 19 21 1 2 | 57 48 | 31841 | -0.027279 |
|
|||
|
| 5 1 3 1 | 20 21 1 2 | 58 48 | 31842 | -0.011247 |
|
|||
|
| 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | -0.031051 |
|
|||
|
| 3 1 5 1 | 7 21 1 2 | 73 48 | 31857 | -0.012656 |
|
|||
|
| 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.012192 |
|
|||
|
| 4 1 6 1 | 8 20 1 2 | 89 47 | 31757 | -0.010242 |
|
|||
|
| 1 1 7 1 | 3 20 1 2 | 92 47 | 31760 | 0.008502 |
|
|||
|
| 1 1 7 1 | 26 20 1 2 | 115 47 | 31783 | 0.013431 |
|
|||
|
| 4 3 6 3 | 8 13 1 1 | 89 82 | 35817 | -0.008377 |
|
|||
|
| 1 3 7 3 | 15 13 1 1 | 104 82 | 35832 | -0.008899 |
|
|||
|
| 7 5 1 5 | 15 17 1 1 | 15 101 | 37947 | -0.027987 |
|
|||
|
| 7 5 1 5 | 1 17 2 1 | 16 101 | 37948 | -0.013296 |
|
|||
|
| 7 5 1 5 | 2 17 2 1 | 17 101 | 37949 | 0.012027 |
|
|||
|
| 7 5 1 5 | 15 17 2 1 | 30 101 | 37962 | -0.020992 |
|
|||
|
| 8 5 2 5 | 1 17 1 1 | 31 101 | 37963 | -0.010815 |
|
|||
|
| 8 5 2 5 | 2 17 1 1 | 32 101 | 37964 | 0.010091 |
|
|||
|
| 5 5 3 5 | 8 16 1 1 | 46 100 | 37862 | 0.018219 |
|
|||
|
| 5 5 3 5 | 12 16 1 1 | 50 100 | 37866 | 0.009725 |
|
|||
|
| 3 5 5 5 | 7 16 1 1 | 73 100 | 37889 | 0.015517 |
|
|||
|
| 3 5 5 5 | 9 16 1 1 | 75 100 | 37891 | 0.014525 |
|
|||
|
| 3 5 5 5 | 8 28 1 1 | 74 112 | 39282 | -0.018219 |
|
|||
|
| 3 5 5 5 | 10 28 1 1 | 76 112 | 39284 | -0.007979 |
|
|||
|
| 3 5 5 5 | 12 28 1 1 | 78 112 | 39286 | -0.009725 |
|
|||
|
| 4 5 6 5 | 7 16 1 1 | 88 100 | 37904 | 0.012780 |
|
|||
|
| 1 5 7 5 | 1 16 1 1 | 90 100 | 37906 | 0.013385 |
|
|||
|
| 1 5 7 5 | 15 16 1 1 | 104 100 | 37920 | 0.009813 |
|
|||
|
| 1 5 7 5 | 12 28 1 1 | 101 112 | 39309 | -0.013233 |
|
|||
|
| 1 5 7 5 | 14 28 1 1 | 103 112 | 39311 | -0.013409 |
|
|||
|
| 1 5 7 5 | 27 28 1 1 | 116 112 | 39324 | -0.015064 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 113 | 39326 | -0.014502 |
|
|||
|
| 7 6 1 6 | 1 1 2 1 | 16 113 | 39340 | -0.009813 |
|
|||
|
| 5 6 3 6 | 5 1 1 1 | 43 113 | 39367 | 0.022182 |
|
|||
|
| 5 6 3 6 | 6 1 1 1 | 44 113 | 39368 | 0.010894 |
|
|||
|
| 5 6 3 6 | 7 1 1 1 | 45 113 | 39369 | -0.010158 |
|
|||
|
| 5 6 3 6 | 20 1 1 1 | 58 113 | 39382 | 0.026797 |
|
|||
|
| 5 6 3 6 | 21 1 1 1 | 59 113 | 39383 | 0.013216 |
|
|||
|
| 5 6 3 6 | 22 1 1 1 | 60 113 | 39384 | -0.011959 |
|
|||
|
| 7 4 2 3 | 2 8 1 1 | 18 65 | 48198 | -0.009628 |
|
|||
|
| 6 4 3 3 | 13 8 1 1 | 44 65 | 48224 | 0.007765 |
|
|||
|
| 3 4 6 3 | 7 7 1 1 | 61 64 | 48157 | -0.007331 |
|
|||
|
| 3 4 6 3 | 15 8 1 1 | 69 65 | 48249 | -0.007582 |
|
|||
|
| 8 6 1 5 | 2 14 1 1 | 2 79 | 49358 | 0.007762 |
|
|||
|
| 8 6 1 5 | 1 15 2 1 | 9 80 | 49449 | 0.007247 |
|
|||
|
| 6 6 3 5 | 14 11 1 1 | 45 76 | 49149 | 0.011937 |
|
|||
|
| 6 5 3 6 | 6 19 1 1 | 37 99 | 51073 | -0.007856 |
|
|||
|
| 3 5 6 6 | 15 20 1 1 | 69 100 | 51189 | 0.007206 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9819
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197238
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006624
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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. 39
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4131084988 11.2412540815
|
|||
|
2 0.5754580126 15.6590090773
|
|||
|
3 1.1299037609 30.7462453592
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -197.774445448372148
|
|||
|
@@ 7 2 -197.612095934591252
|
|||
|
@@ 7 3 -197.057650186241915
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2413 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0006 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3170 % / 0.6823 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9531
|
|||
|
|
|||
|
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 | | 0.977696 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.025223 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.032021 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.029374 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198998
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019994
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6590 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8326 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3664 % / 0.8010 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2010
|
|||
|
|
|||
|
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 | | 0.977391 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.030461 |
|
|||
|
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.034099 |
|
|||
|
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.037490 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198829
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021609
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.7462 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3048 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2207 % / 0.4745 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.9521
|
|||
|
|
|||
|
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 | | 0.699775 |
|
|||
|
| 4 6 | 1 1 | 82 | | -0.699775 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 5 2 1 | 39 5 | (-) 611 | 0.003474 |
|
|||
|
| 5 3 1 1 | 21 5 2 1 | 49 5 | (-) 621 | -0.003474 |
|
|||
|
| 5 3 1 1 | 25 12 1 2 | 25 27 | (-) 3743 | -0.006840 |
|
|||
|
| 5 3 1 1 | 7 12 2 2 | 35 27 | (-) 3753 | 0.006840 |
|
|||
|
| 6 3 2 1 | 10 4 1 1 | 66 4 | (-) 495 | 0.004283 |
|
|||
|
| 7 3 3 1 | 5 4 1 1 | 76 4 | (-) 505 | -0.004283 |
|
|||
|
| 7 3 3 1 | 8 10 1 2 | 79 25 | (-) 3511 | -0.003936 |
|
|||
|
| 1 3 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.003834 |
|
|||
|
| 1 3 5 1 | 3 10 1 2 | 89 25 | (-) 3521 | 0.003936 |
|
|||
|
| 2 3 6 1 | 7 2 1 1 | 120 2 | (-) 263 | 0.005602 |
|
|||
|
| 2 3 6 1 | 3 9 1 2 | 116 24 | (-) 3405 | -0.003834 |
|
|||
|
| 3 3 7 1 | 2 2 1 1 | 130 2 | (-) 273 | -0.005602 |
|
|||
|
| 6 1 2 3 | 9 9 1 1 | 65 47 | (-) 6643 | -0.004362 |
|
|||
|
| 7 1 3 3 | 4 9 1 1 | 75 47 | (-) 6653 | 0.003488 |
|
|||
|
| 1 1 5 3 | 6 8 1 1 | 92 46 | (-) 6527 | -0.007584 |
|
|||
|
| 1 1 5 3 | 16 8 1 1 | 102 46 | (-) 6537 | 0.006071 |
|
|||
|
| 1 1 5 3 | 3 21 1 1 | 89 59 | (-) 8383 | -0.003539 |
|
|||
|
| 1 1 5 3 | 13 21 1 1 | 99 59 | (-) 8393 | 0.004413 |
|
|||
|
| 2 1 6 3 | 3 20 1 1 | 116 58 | (+) 8267 | -0.005265 |
|
|||
|
| 2 1 6 3 | 3 20 1 1 | 116 58 | (-) 8267 | -0.006174 |
|
|||
|
| 2 1 6 3 | 13 20 1 1 | 126 58 | (-) 8277 | 0.007687 |
|
|||
|
| 5 7 1 5 | 7 6 1 1 | 7 71 | (-) 10017 | -0.005998 |
|
|||
|
| 5 7 1 5 | 2 8 1 1 | 2 73 | (+) 10298 | 0.004795 |
|
|||
|
| 5 7 1 5 | 3 8 1 1 | 3 73 | (-) 10299 | 0.004742 |
|
|||
|
| 5 7 1 5 | 4 8 1 1 | 4 73 | (-) 10300 | -0.004106 |
|
|||
|
| 5 7 1 5 | 5 8 1 1 | 5 73 | (+) 10301 | -0.004256 |
|
|||
|
| 5 7 1 5 | 4 9 2 1 | 32 74 | (-) 10471 | 0.003744 |
|
|||
|
| 5 7 1 5 | 14 9 2 1 | 42 74 | (-) 10481 | -0.003744 |
|
|||
|
| 7 7 3 5 | 1 7 1 1 | 72 72 | (-) 10225 | -0.003971 |
|
|||
|
| 7 7 3 5 | 15 7 1 1 | 86 72 | (-) 10239 | -0.005398 |
|
|||
|
| 1 7 5 5 | 8 7 1 1 | 94 72 | (+) 10247 | 0.006112 |
|
|||
|
| 3 7 7 5 | 12 5 1 1 | 140 70 | (-) 10007 | 0.005998 |
|
|||
|
| 3 7 7 5 | 8 7 1 1 | 136 72 | (-) 10289 | -0.004304 |
|
|||
|
| 5 5 1 7 | 14 5 2 1 | 42 93 | (+) 13198 | 0.004031 |
|
|||
|
| 5 5 1 7 | 14 5 2 1 | 42 93 | (-) 13198 | -0.003758 |
|
|||
|
| 5 5 1 7 | 6 6 1 1 | 6 94 | (-) 13305 | 0.004249 |
|
|||
|
| 5 5 1 7 | 17 6 1 1 | 17 94 | (+) 13316 | 0.004533 |
|
|||
|
| 5 5 1 7 | 17 6 1 1 | 17 94 | (-) 13316 | 0.004664 |
|
|||
|
| 5 5 1 7 | 27 7 2 1 | 55 95 | (-) 13497 | 0.003875 |
|
|||
|
| 5 5 1 7 | 18 8 1 1 | 18 96 | (-) 13603 | -0.004607 |
|
|||
|
| 5 5 1 7 | 28 8 1 1 | 28 96 | (+) 13613 | 0.003530 |
|
|||
|
| 5 5 1 7 | 28 8 1 1 | 28 96 | (-) 13613 | 0.003778 |
|
|||
|
| 5 5 1 7 | 7 17 1 1 | 7 105 | (-) 14879 | 0.003848 |
|
|||
|
| 5 5 1 7 | 17 17 1 1 | 17 105 | (-) 14889 | -0.004070 |
|
|||
|
| 5 5 1 7 | 2 18 2 1 | 30 106 | (-) 15045 | 0.004698 |
|
|||
|
| 5 5 1 7 | 13 18 2 1 | 41 106 | (-) 15056 | 0.004283 |
|
|||
|
| 5 5 1 7 | 14 19 1 1 | 14 107 | (-) 15172 | -0.003649 |
|
|||
|
| 5 5 1 7 | 14 20 2 1 | 42 108 | (-) 15343 | -0.003764 |
|
|||
|
| 5 5 1 7 | 24 20 2 1 | 52 108 | (-) 15353 | 0.004593 |
|
|||
|
| 7 5 3 7 | 11 6 1 1 | 82 94 | (+) 13381 | -0.007594 |
|
|||
|
| 7 5 3 7 | 11 6 1 1 | 82 94 | (-) 13381 | -0.003730 |
|
|||
|
| 7 5 3 7 | 8 19 1 1 | 79 107 | (-) 15237 | -0.003869 |
|
|||
|
| 1 5 5 7 | 13 5 1 1 | 99 93 | (-) 13255 | -0.005168 |
|
|||
|
| 1 5 5 7 | 23 5 1 1 | 109 93 | (+) 13265 | 0.005332 |
|
|||
|
| 1 5 5 7 | 23 5 1 1 | 109 93 | (-) 13265 | 0.004772 |
|
|||
|
| 1 5 5 7 | 20 7 1 1 | 106 95 | (+) 13548 | 0.004532 |
|
|||
|
| 1 5 5 7 | 10 18 1 1 | 96 106 | (-) 15111 | 0.003768 |
|
|||
|
| 2 5 6 7 | 9 6 1 1 | 122 94 | (-) 13421 | -0.003706 |
|
|||
|
| 2 5 6 7 | 10 17 1 1 | 123 105 | (-) 14995 | -0.004728 |
|
|||
|
| 3 5 7 7 | 8 4 1 1 | 136 92 | (+) 13149 | -0.004963 |
|
|||
|
| 3 5 7 7 | 4 6 1 1 | 132 94 | (+) 13431 | -0.003406 |
|
|||
|
| 3 5 7 7 | 5 17 1 1 | 133 105 | (+) 15005 | 0.005836 |
|
|||
|
| 3 5 7 7 | 5 17 1 1 | 133 105 | (-) 15005 | 0.005124 |
|
|||
|
| 6 3 1 2 | 6 8 2 1 | 21 24 | (+) 19277 | -0.003694 |
|
|||
|
| 6 3 1 2 | 14 8 2 1 | 29 24 | (+) 19285 | 0.005137 |
|
|||
|
| 8 3 3 2 | 3 7 1 1 | 61 23 | (+) 19201 | -0.003764 |
|
|||
|
| 2 3 5 2 | 15 9 1 1 | 81 25 | (+) 19453 | 0.006880 |
|
|||
|
| 6 7 1 6 | 6 7 2 1 | 21 61 | (-) 23569 | -0.004253 |
|
|||
|
| 1 7 6 6 | 1 7 1 1 | 82 61 | (+) 23630 | -0.009977 |
|
|||
|
| 1 7 6 6 | 2 7 1 1 | 83 61 | (+) 23631 | -0.004573 |
|
|||
|
| 1 7 6 6 | 3 7 1 1 | 84 61 | (+) 23632 | 0.003971 |
|
|||
|
| 5 6 2 7 | 11 10 1 1 | 41 79 | (+) 25677 | -0.004369 |
|
|||
|
| 5 6 2 7 | 12 10 1 1 | 42 79 | (+) 25678 | 0.005301 |
|
|||
|
| 5 6 2 7 | 13 10 1 1 | 43 79 | (+) 25679 | -0.007607 |
|
|||
|
| 5 6 2 7 | 15 10 1 1 | 45 79 | (+) 25681 | 0.003533 |
|
|||
|
| 7 1 1 1 | 11 23 2 2 | 26 50 | (+) 32042 | -0.005137 |
|
|||
|
| 3 1 5 1 | 12 25 1 2 | 78 52 | (+) 32326 | -0.006880 |
|
|||
|
| 1 1 7 1 | 27 21 1 2 | 116 48 | (+) 31900 | 0.003764 |
|
|||
|
| 1 1 7 1 | 26 22 1 2 | 115 49 | (+) 32015 | 0.003694 |
|
|||
|
| 7 5 1 5 | 15 17 1 1 | 15 101 | (-) 37947 | 0.014533 |
|
|||
|
| 7 5 1 5 | 1 17 2 1 | 16 101 | (-) 37948 | 0.005529 |
|
|||
|
| 7 5 1 5 | 2 17 2 1 | 17 101 | (-) 37949 | -0.003690 |
|
|||
|
| 7 5 1 5 | 15 17 2 1 | 30 101 | (+) 37962 | -0.009977 |
|
|||
|
| 7 5 1 5 | 15 17 2 1 | 30 101 | (-) 37962 | 0.011692 |
|
|||
|
| 8 5 2 5 | 1 17 1 1 | 31 101 | (+) 37963 | -0.004573 |
|
|||
|
| 8 5 2 5 | 1 17 1 1 | 31 101 | (-) 37963 | 0.005031 |
|
|||
|
| 8 5 2 5 | 2 17 1 1 | 32 101 | (+) 37964 | 0.003971 |
|
|||
|
| 8 5 2 5 | 2 17 1 1 | 32 101 | (-) 37964 | -0.004406 |
|
|||
|
| 5 5 3 5 | 8 16 1 1 | 46 100 | (+) 37862 | 0.006218 |
|
|||
|
| 5 5 3 5 | 8 16 1 1 | 46 100 | (-) 37862 | -0.009049 |
|
|||
|
| 5 5 3 5 | 10 16 1 1 | 48 100 | (-) 37864 | 0.004253 |
|
|||
|
| 5 5 3 5 | 12 16 1 1 | 50 100 | (+) 37866 | 0.003572 |
|
|||
|
| 5 5 3 5 | 12 16 1 1 | 50 100 | (-) 37866 | -0.005143 |
|
|||
|
| 3 5 5 5 | 7 16 1 1 | 73 100 | (-) 37889 | -0.008099 |
|
|||
|
| 3 5 5 5 | 8 16 1 1 | 74 100 | (+) 37890 | 0.005867 |
|
|||
|
| 3 5 5 5 | 9 16 1 1 | 75 100 | (-) 37891 | -0.007650 |
|
|||
|
| 3 5 5 5 | 8 28 1 1 | 74 112 | (+) 39282 | -0.006218 |
|
|||
|
| 3 5 5 5 | 8 28 1 1 | 74 112 | (-) 39282 | 0.009049 |
|
|||
|
| 3 5 5 5 | 12 28 1 1 | 78 112 | (-) 39286 | 0.005143 |
|
|||
|
| 4 5 6 5 | 7 16 1 1 | 88 100 | (+) 37904 | 0.004579 |
|
|||
|
| 4 5 6 5 | 7 16 1 1 | 88 100 | (-) 37904 | -0.007408 |
|
|||
|
| 1 5 7 5 | 1 16 1 1 | 90 100 | (-) 37906 | -0.007164 |
|
|||
|
| 1 5 7 5 | 14 16 1 1 | 103 100 | (-) 37919 | -0.004840 |
|
|||
|
| 1 5 7 5 | 15 16 1 1 | 104 100 | (-) 37920 | -0.004817 |
|
|||
|
| 1 5 7 5 | 18 16 1 1 | 107 100 | (-) 37923 | 0.003454 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.003895 |
|
|||
|
| 1 5 7 5 | 12 28 1 1 | 101 112 | (-) 39309 | 0.006928 |
|
|||
|
| 1 5 7 5 | 14 28 1 1 | 103 112 | (-) 39311 | 0.007088 |
|
|||
|
| 1 5 7 5 | 27 28 1 1 | 116 112 | (-) 39324 | 0.008579 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 113 | (-) 39326 | 0.007726 |
|
|||
|
| 7 6 1 6 | 15 1 1 1 | 15 113 | (-) 39339 | 0.004840 |
|
|||
|
| 7 6 1 6 | 1 1 2 1 | 16 113 | (-) 39340 | 0.004817 |
|
|||
|
| 7 6 1 6 | 4 1 2 1 | 19 113 | (-) 39343 | -0.003454 |
|
|||
|
| 7 6 1 6 | 12 3 1 1 | 12 115 | (+) 39568 | 0.003572 |
|
|||
|
| 5 6 3 6 | 5 1 1 1 | 43 113 | (-) 39367 | -0.011534 |
|
|||
|
| 5 6 3 6 | 6 1 1 1 | 44 113 | (-) 39368 | -0.005010 |
|
|||
|
| 5 6 3 6 | 7 1 1 1 | 45 113 | (-) 39369 | 0.004376 |
|
|||
|
| 5 6 3 6 | 20 1 1 1 | 58 113 | (-) 39382 | -0.014690 |
|
|||
|
| 5 6 3 6 | 21 1 1 1 | 59 113 | (-) 39383 | -0.005550 |
|
|||
|
| 5 6 3 6 | 22 1 1 1 | 60 113 | (-) 39384 | 0.003721 |
|
|||
|
| 7 1 2 2 | 1 14 1 1 | 17 44 | (+) 46433 | -0.005265 |
|
|||
|
| 6 4 3 3 | 11 8 1 1 | 42 65 | (+) 48222 | -0.004795 |
|
|||
|
| 6 4 3 3 | 12 8 1 1 | 43 65 | (-) 48223 | -0.004742 |
|
|||
|
| 6 4 3 3 | 13 8 1 1 | 44 65 | (-) 48224 | -0.004304 |
|
|||
|
| 6 4 3 3 | 14 8 1 1 | 45 65 | (+) 48225 | 0.004256 |
|
|||
|
| 3 4 6 3 | 7 7 1 1 | 61 64 | (-) 48157 | 0.003971 |
|
|||
|
| 3 4 6 3 | 15 8 1 1 | 69 65 | (-) 48249 | 0.004106 |
|
|||
|
| 2 4 7 3 | 6 7 1 1 | 75 64 | (+) 48171 | -0.006112 |
|
|||
|
| 2 4 7 3 | 8 7 1 1 | 77 64 | (+) 48173 | -0.006116 |
|
|||
|
| 2 4 7 3 | 8 7 1 1 | 77 64 | (-) 48173 | 0.005398 |
|
|||
|
| 7 6 2 5 | 5 13 1 1 | 21 78 | (+) 49293 | -0.004533 |
|
|||
|
| 6 6 3 5 | 3 15 1 1 | 34 80 | (-) 49474 | -0.003875 |
|
|||
|
| 8 5 1 6 | 1 1 1 1 | 1 81 | (+) 49525 | 0.004532 |
|
|||
|
| 8 5 1 6 | 2 21 2 1 | 10 101 | (-) 51214 | -0.003869 |
|
|||
|
| 7 5 2 6 | 6 17 1 1 | 22 97 | (-) 50890 | 0.004055 |
|
|||
|
| 3 5 6 6 | 3 16 1 1 | 57 96 | (+) 50841 | 0.003986 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9918
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199304
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003335
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.4702623520 12.7964895390
|
|||
|
2 0.4748676861 12.9218070564
|
|||
|
3 1.4748741467 40.1333670681
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.717291595207399
|
|||
|
@@ 8 2 -197.712686261044382
|
|||
|
@@ 8 3 -196.712679800446949
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7965 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9019 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0981 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5927
|
|||
|
|
|||
|
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 | | 0.694513 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.694509 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.051441 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.047553 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.051441 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.047553 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196878
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035203
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9218 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9839 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0161 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6706
|
|||
|
|
|||
|
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 | | 0.694718 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.694714 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.051487 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.045475 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.051486 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.045475 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196961
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034734
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.1334 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5139 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4861 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1506
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 32 | | 0.684764 |
|
|||
|
| 7 2 | 1 1 | 17 | | 0.684777 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 7 5 6 | 23 13 1 1 | 109 67 | 9547 | -0.048094 |
|
|||
|
| 1 6 5 7 | 11 7 1 1 | 97 76 | 10822 | -0.048093 |
|
|||
|
| 6 1 3 1 | 2 2 1 2 | 33 29 | 41309 | 0.058504 |
|
|||
|
| 4 1 5 1 | 2 2 1 2 | 48 29 | 41324 | 0.053710 |
|
|||
|
| 3 1 6 1 | 9 27 1 2 | 63 54 | 43439 | 0.053710 |
|
|||
|
| 2 1 7 1 | 9 27 1 2 | 78 54 | 43454 | 0.058503 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194436
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046845
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.4612514885 12.5512914722
|
|||
|
2 0.4762591520 12.9596707692
|
|||
|
3 1.4668897750 39.9161012603
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.726302458634791
|
|||
|
@@ 8 2 -197.711294795157215
|
|||
|
@@ 8 3 -196.720664172214242
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5513 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9725 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3141 % / 0.7134 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8146
|
|||
|
|
|||
|
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 | | 0.701172 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.701172 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.024594 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.022635 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.024594 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.022635 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9927
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198970
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020273
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9597 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9091 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3321 % / 0.7588 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5221
|
|||
|
|
|||
|
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 | | 0.701623 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.701623 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.024963 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.024055 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.024963 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.024055 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198906
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020889
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.9161 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2083 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5054 % / 1.2863 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4035
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 32 | | 0.696622 |
|
|||
|
| 7 2 | 1 1 | 17 | | 0.696622 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 4 3 1 | 9 2 1 1 | 80 2 | (-) 223 | -0.008529 |
|
|||
|
| 1 4 5 1 | 9 2 1 1 | 95 2 | (-) 238 | -0.008529 |
|
|||
|
| 1 4 5 1 | 19 3 1 1 | 105 3 | (-) 391 | -0.006134 |
|
|||
|
| 2 4 6 1 | 7 3 1 1 | 120 3 | (-) 406 | -0.006134 |
|
|||
|
| 5 3 1 2 | 1 3 1 1 | 1 19 | (+) 2575 | 0.009283 |
|
|||
|
| 5 3 1 2 | 1 3 1 1 | 1 19 | (-) 2575 | 0.007310 |
|
|||
|
| 5 3 1 2 | 16 3 1 1 | 16 19 | (+) 2590 | 0.009283 |
|
|||
|
| 5 3 1 2 | 16 3 1 1 | 16 19 | (-) 2590 | 0.007310 |
|
|||
|
| 5 3 1 2 | 26 4 1 1 | 26 20 | (+) 2743 | 0.011131 |
|
|||
|
| 5 3 1 2 | 26 4 1 1 | 26 20 | (-) 2743 | 0.011237 |
|
|||
|
| 5 3 1 2 | 13 4 2 1 | 41 20 | (+) 2758 | 0.011131 |
|
|||
|
| 5 3 1 2 | 13 4 2 1 | 41 20 | (-) 2758 | 0.011237 |
|
|||
|
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.008423 |
|
|||
|
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.007909 |
|
|||
|
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | -0.008423 |
|
|||
|
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | -0.007909 |
|
|||
|
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | -0.006293 |
|
|||
|
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | -0.006293 |
|
|||
|
| 5 2 1 3 | 12 3 2 1 | 40 34 | (+) 4759 | -0.010722 |
|
|||
|
| 5 2 1 3 | 12 3 2 1 | 40 34 | (-) 4759 | 0.014022 |
|
|||
|
| 5 2 1 3 | 27 3 2 1 | 55 34 | (-) 4774 | 0.010720 |
|
|||
|
| 5 2 1 3 | 13 12 1 1 | 13 43 | (-) 6019 | 0.010720 |
|
|||
|
| 5 2 1 3 | 28 12 1 1 | 28 43 | (-) 6034 | 0.014022 |
|
|||
|
| 1 2 5 3 | 11 12 1 1 | 97 43 | (-) 6103 | 0.005698 |
|
|||
|
| 1 2 5 3 | 26 12 1 1 | 112 43 | (-) 6118 | 0.007120 |
|
|||
|
| 2 2 6 3 | 11 3 1 1 | 124 34 | (-) 4843 | 0.007120 |
|
|||
|
| 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | 0.014077 |
|
|||
|
| 2 2 6 3 | 7 11 1 1 | 120 42 | (+) 5983 | 0.007463 |
|
|||
|
| 3 2 7 3 | 11 3 1 1 | 139 34 | (-) 4858 | 0.005698 |
|
|||
|
| 5 8 1 5 | 1 6 1 1 | 1 52 | (+) 7294 | -0.012201 |
|
|||
|
| 5 8 1 5 | 1 6 1 1 | 1 52 | (-) 7294 | -0.015350 |
|
|||
|
| 5 8 1 5 | 8 8 2 1 | 36 54 | (-) 7615 | -0.006138 |
|
|||
|
| 5 8 1 5 | 23 8 2 1 | 51 54 | (-) 7630 | -0.006138 |
|
|||
|
| 3 8 7 5 | 1 5 1 1 | 129 51 | (+) 7279 | -0.012201 |
|
|||
|
| 3 8 7 5 | 1 5 1 1 | 129 51 | (-) 7279 | -0.015350 |
|
|||
|
| 5 7 1 6 | 22 14 2 1 | 50 68 | (-) 9631 | 0.012157 |
|
|||
|
| 5 7 1 6 | 6 15 1 1 | 6 69 | (+) 9730 | -0.009527 |
|
|||
|
| 5 7 1 6 | 6 15 1 1 | 6 69 | (-) 9730 | -0.010909 |
|
|||
|
| 6 7 2 6 | 9 14 1 1 | 65 68 | (+) 9646 | 0.010439 |
|
|||
|
| 6 7 2 6 | 9 14 1 1 | 65 68 | (-) 9646 | 0.010517 |
|
|||
|
| 1 7 5 6 | 23 13 1 1 | 109 67 | (-) 9547 | -0.024171 |
|
|||
|
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.019540 |
|
|||
|
| 2 7 6 6 | 11 13 1 1 | 124 67 | (-) 9562 | -0.019079 |
|
|||
|
| 3 7 7 6 | 6 14 1 1 | 134 68 | (-) 9715 | -0.012837 |
|
|||
|
| 5 6 1 7 | 16 1 1 1 | 16 70 | (-) 9883 | 0.006318 |
|
|||
|
| 5 6 1 7 | 23 8 1 1 | 23 77 | (-) 10891 | 0.010517 |
|
|||
|
| 5 6 1 7 | 10 8 2 1 | 38 77 | (-) 10906 | 0.012157 |
|
|||
|
| 5 6 1 7 | 4 10 1 1 | 4 79 | (-) 11158 | 0.006318 |
|
|||
|
| 7 6 3 7 | 11 7 1 1 | 82 76 | (-) 10807 | -0.019079 |
|
|||
|
| 1 6 5 7 | 11 7 1 1 | 97 76 | (-) 10822 | -0.024171 |
|
|||
|
| 1 6 5 7 | 21 8 1 1 | 107 77 | (-) 10975 | -0.010909 |
|
|||
|
| 2 6 6 7 | 9 8 1 1 | 122 77 | (-) 10990 | -0.012837 |
|
|||
|
| 1 3 6 1 | 10 1 1 1 | 91 1 | (-) 12103 | 0.005555 |
|
|||
|
| 8 4 3 2 | 8 1 1 1 | 66 31 | (+) 15558 | 0.008001 |
|
|||
|
| 8 4 3 2 | 8 3 1 1 | 66 33 | (+) 15790 | 0.005369 |
|
|||
|
| 4 2 6 1 | 2 1 1 1 | 83 1 | (-) 25551 | 0.005555 |
|
|||
|
| 5 1 3 2 | 28 9 1 1 | 66 39 | (+) 29942 | 0.008001 |
|
|||
|
| 5 1 3 2 | 28 11 1 1 | 66 41 | (+) 30174 | 0.005369 |
|
|||
|
| 8 1 1 1 | 5 2 1 2 | 5 29 | (-) 41281 | 0.010386 |
|
|||
|
| 8 1 1 1 | 7 2 1 2 | 7 29 | (-) 41283 | 0.008063 |
|
|||
|
| 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | -0.014077 |
|
|||
|
| 8 1 1 1 | 5 27 1 2 | 5 54 | (-) 43381 | 0.013334 |
|
|||
|
| 8 1 1 1 | 7 27 1 2 | 7 54 | (+) 43383 | -0.007463 |
|
|||
|
| 8 1 1 1 | 7 27 1 2 | 7 54 | (-) 43383 | 0.006452 |
|
|||
|
| 7 1 2 1 | 4 27 1 2 | 20 54 | (-) 43396 | 0.014641 |
|
|||
|
| 7 1 2 1 | 5 27 1 2 | 21 54 | (-) 43397 | 0.006203 |
|
|||
|
| 7 1 2 1 | 6 27 1 2 | 22 54 | (-) 43398 | 0.006592 |
|
|||
|
| 6 1 3 1 | 1 1 1 2 | 32 28 | (+) 41224 | -0.010527 |
|
|||
|
| 6 1 3 1 | 1 1 1 2 | 32 28 | (-) 41224 | 0.011902 |
|
|||
|
| 6 1 3 1 | 2 1 1 2 | 33 28 | (+) 41225 | 0.006071 |
|
|||
|
| 6 1 3 1 | 2 1 1 2 | 33 28 | (-) 41225 | -0.008037 |
|
|||
|
| 6 1 3 1 | 5 1 1 2 | 36 28 | (+) 41228 | -0.007047 |
|
|||
|
| 6 1 3 1 | 5 1 1 2 | 36 28 | (-) 41228 | 0.007484 |
|
|||
|
| 6 1 3 1 | 2 2 1 2 | 33 29 | (-) 41309 | -0.026271 |
|
|||
|
| 6 1 3 1 | 3 2 1 2 | 34 29 | (-) 41310 | -0.011229 |
|
|||
|
| 6 1 3 1 | 4 27 1 2 | 35 54 | (-) 43411 | 0.010386 |
|
|||
|
| 6 1 3 1 | 6 27 1 2 | 37 54 | (-) 43413 | 0.008063 |
|
|||
|
| 4 1 5 1 | 2 2 1 2 | 48 29 | (-) 41324 | -0.023838 |
|
|||
|
| 4 1 5 1 | 3 2 1 2 | 49 29 | (+) 41325 | 0.012068 |
|
|||
|
| 4 1 5 1 | 3 2 1 2 | 49 29 | (-) 41325 | -0.009887 |
|
|||
|
| 3 1 6 1 | 5 1 1 2 | 59 28 | (-) 41251 | 0.014641 |
|
|||
|
| 3 1 6 1 | 6 1 1 2 | 60 28 | (-) 41252 | 0.006203 |
|
|||
|
| 3 1 6 1 | 7 1 1 2 | 61 28 | (-) 41253 | 0.006592 |
|
|||
|
| 3 1 6 1 | 8 26 1 2 | 62 53 | (+) 43354 | -0.010527 |
|
|||
|
| 3 1 6 1 | 8 26 1 2 | 62 53 | (-) 43354 | 0.011902 |
|
|||
|
| 3 1 6 1 | 9 26 1 2 | 63 53 | (+) 43355 | 0.006071 |
|
|||
|
| 3 1 6 1 | 9 26 1 2 | 63 53 | (-) 43355 | -0.008037 |
|
|||
|
| 3 1 6 1 | 12 26 1 2 | 66 53 | (+) 43358 | -0.007047 |
|
|||
|
| 3 1 6 1 | 12 26 1 2 | 66 53 | (-) 43358 | 0.007484 |
|
|||
|
| 3 1 6 1 | 9 27 1 2 | 63 54 | (-) 43439 | -0.023838 |
|
|||
|
| 3 1 6 1 | 10 27 1 2 | 64 54 | (+) 43440 | 0.012068 |
|
|||
|
| 3 1 6 1 | 10 27 1 2 | 64 54 | (-) 43440 | -0.009887 |
|
|||
|
| 2 1 7 1 | 5 1 1 2 | 74 28 | (-) 41266 | 0.013334 |
|
|||
|
| 2 1 7 1 | 7 1 1 2 | 76 28 | (-) 41268 | 0.006452 |
|
|||
|
| 2 1 7 1 | 9 27 1 2 | 78 54 | (+) 43454 | 0.010722 |
|
|||
|
| 2 1 7 1 | 9 27 1 2 | 78 54 | (-) 43454 | -0.026271 |
|
|||
|
| 2 1 7 1 | 10 27 1 2 | 79 54 | (-) 43455 | -0.011229 |
|
|||
|
| 8 5 1 5 | 8 13 2 1 | 16 97 | (+) 47004 | 0.009527 |
|
|||
|
| 6 5 3 5 | 11 11 1 1 | 42 95 | (+) 46862 | -0.010439 |
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.005817 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.019540 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.005792 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.005817 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.005792 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9922
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198200
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005354
|
|||
|
|
|||
|
|
|||
|
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 : -198.1875539471809873
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -198.1836569881265291
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -198.1877778639757537
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -198.1883438676078413
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -198.1883057688791610
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -198.1883167331898505
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -198.1883160652550657
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -198.1883157706983241
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -198.1883157328863092
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -198.1883157176478107
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -198.1883157147150598
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -198.188315714715
|
|||
|
Final 2-norm of the CC vector function: 1.62955314D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -197.6589729126
|
|||
|
|
|||
|
Total RSTAR energy: -198.1875539472
|
|||
|
|
|||
|
Total CCSD energy: -198.1883157147
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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 0.7065989116 19.2275344660
|
|||
|
2 0.7956869019 21.6517419990
|
|||
|
3 1.1090348722 30.1783740090
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -197.481716803110430
|
|||
|
@@ 1 2 -197.392628812795749
|
|||
|
@@ 1 3 -197.079280842541124
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2275 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4563 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5437 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1898
|
|||
|
|
|||
|
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 | | 0.695782 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.695782 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.053879 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.053879 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197440
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031898
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6517 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9770 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0230 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6639
|
|||
|
|
|||
|
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 | | 0.684254 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.684254 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.052593 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.078678 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.052593 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9737
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196954
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034774
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.1784 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4809 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5191 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5965
|
|||
|
|
|||
|
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 | | 0.944234 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | 0.055614 |
|
|||
|
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | 0.055614 |
|
|||
|
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.064357 |
|
|||
|
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.064357 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9519
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195429
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042516
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.6696991129 18.2234398663
|
|||
|
2 0.6911530314 18.8072306847
|
|||
|
3 1.0415272630 28.3413985192
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -197.518616601812226
|
|||
|
@@ 1 2 -197.497162683339127
|
|||
|
@@ 1 3 -197.146788451695784
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2234 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2529 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3593 % / 0.3878 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5260
|
|||
|
|
|||
|
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 | | 0.694483 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.694483 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.035447 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199251
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017287
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8072 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1345 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2094 % / 0.6561 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7020
|
|||
|
|
|||
|
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 | | -0.700143 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.700143 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.042299 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9911
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199133
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018607
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.3414 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9259 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3049 % / 0.7692 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5970
|
|||
|
|
|||
|
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 | | 0.943932 |
|
|||
|
| 5 5 | 1 1 | 85 | | 0.235444 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.027509 |
|
|||
|
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.027509 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198923
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020728
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.4387245374 11.9383019498
|
|||
|
2 1.0177393229 27.6940957408
|
|||
|
3 1.1182575761 30.4293365500
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -197.749591177304268
|
|||
|
@@ 2 2 -197.170576391823687
|
|||
|
@@ 2 3 -197.070058138578133
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9383 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6845 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3155 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4001
|
|||
|
|
|||
|
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 | | 0.978854 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.037761 |
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.064770 |
|
|||
|
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.042731 |
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.083299 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196657
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036417
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.6941 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5682 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4318 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3046
|
|||
|
|
|||
|
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 | | 0.954059 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | 0.078375 |
|
|||
|
| 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | 0.054376 |
|
|||
|
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.040892 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9597
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196538
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037050
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.4293 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9210 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0790 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8493
|
|||
|
|
|||
|
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 | | 0.967180 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 9 20 1 1 | 39 20 | 2243 | 0.058252 |
|
|||
|
| 1 1 2 1 | 24 20 1 1 | 54 20 | 2258 | 0.053757 |
|
|||
|
| 6 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.057232 |
|
|||
|
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.053301 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195879
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040393
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.4250481812 11.5661493659
|
|||
|
2 0.9906438127 26.9567894031
|
|||
|
3 1.1077355762 30.1430183673
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -197.763267533531263
|
|||
|
@@ 2 2 -197.197671901996415
|
|||
|
@@ 2 3 -197.080580138503109
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5661 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9635 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2879 % / 0.7486 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7715
|
|||
|
|
|||
|
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 | | 0.986929 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.026646 |
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.033035 |
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.037288 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198961
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020361
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.9568 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0728 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2464 % / 0.6808 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3370
|
|||
|
|
|||
|
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 | | 0.934281 |
|
|||
|
| 5 6 | 3 1 | 83 | | -0.225217 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | -0.028727 |
|
|||
|
| 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | -0.026985 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9619
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199071
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019258
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.1430 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7482 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2975 % / 0.9543 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8818
|
|||
|
|
|||
|
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 | | 0.957029 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 9 20 1 1 | 39 20 | (-) 2243 | -0.029592 |
|
|||
|
| 1 1 2 1 | 24 20 1 1 | 54 20 | (-) 2258 | -0.027100 |
|
|||
|
| 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | 0.026310 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9582
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198744
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022377
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.4387245374 11.9383019498
|
|||
|
2 1.0177393229 27.6940957408
|
|||
|
3 1.1182575761 30.4293365500
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -197.749591177304239
|
|||
|
@@ 3 2 -197.170576391823687
|
|||
|
@@ 3 3 -197.070058138578275
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9383 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6845 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3155 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4001
|
|||
|
|
|||
|
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 | | 0.978854 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.042731 |
|
|||
|
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.064770 |
|
|||
|
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.037761 |
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.083299 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196657
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036417
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.6941 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5682 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4318 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3046
|
|||
|
|
|||
|
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 | | 0.954059 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | 0.078375 |
|
|||
|
| 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | 0.054376 |
|
|||
|
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.040892 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9597
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196538
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037050
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.4293 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9210 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0790 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8493
|
|||
|
|
|||
|
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 | | 0.967180 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 1 20 1 1 | 39 20 | 2243 | 0.053757 |
|
|||
|
| 1 1 3 1 | 16 20 1 1 | 54 20 | 2258 | 0.058252 |
|
|||
|
| 7 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.057232 |
|
|||
|
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.053301 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195879
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040393
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.4250481812 11.5661493659
|
|||
|
2 0.9906438127 26.9567894031
|
|||
|
3 1.1077355762 30.1430183673
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -197.763267533531234
|
|||
|
@@ 3 2 -197.197671901996415
|
|||
|
@@ 3 3 -197.080580138503251
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5661 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9635 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2879 % / 0.7486 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7715
|
|||
|
|
|||
|
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 | | 0.986929 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.033035 |
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.037288 |
|
|||
|
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.026646 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198961
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020361
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.9568 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0728 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2464 % / 0.6808 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3370
|
|||
|
|
|||
|
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 | | 0.934281 |
|
|||
|
| 5 7 | 3 1 | 91 | | -0.225217 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | -0.028727 |
|
|||
|
| 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | -0.026985 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9619
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199071
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019258
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.1430 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7482 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2975 % / 0.9543 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8818
|
|||
|
|
|||
|
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 | | 0.957029 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 1 20 1 1 | 39 20 | (-) 2243 | -0.027100 |
|
|||
|
| 1 1 3 1 | 16 20 1 1 | 54 20 | (-) 2258 | -0.029592 |
|
|||
|
| 6 2 3 5 | 15 10 1 1 | 46 76 | (-) 49150 | 0.026310 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9582
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198744
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022377
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.7059047970 19.2086466462
|
|||
|
2 0.7065996404 19.2275542977
|
|||
|
3 1.2122332471 32.9865446390
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -197.482410917736530
|
|||
|
@@ 4 2 -197.481716074308167
|
|||
|
@@ 4 3 -196.976082467612315
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2086 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0995 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9005 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7859
|
|||
|
|
|||
|
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 | | 0.694071 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.694071 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.048383 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.048383 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.048383 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.048383 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9863
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197078
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034062
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2276 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8035 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1965 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5031
|
|||
|
|
|||
|
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 | | 0.693446 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.693446 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.056964 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.050437 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.056964 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.050437 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196777
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035758
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.9865 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.2409 %
|
|||
|
|
|||
|
Double Excitation Contribution : 89.7591 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3378
|
|||
|
|
|||
|
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 | | -0.225463 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.225463 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | -0.775733 |
|
|||
|
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.294262 |
|
|||
|
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.294262 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9363
|
|||
|
|
|||
|
Printed all single excitations greater than 0.064003
|
|||
|
|
|||
|
Printed all double excitations greater than 0.189483
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.6911550826 18.8072865023
|
|||
|
2 0.7057797603 19.2052442246
|
|||
|
3 1.2374434112 33.6725481010
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -197.497160632078476
|
|||
|
@@ 4 2 -197.482535954434326
|
|||
|
@@ 4 3 -196.950872303488012
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8073 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1345 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2094 % / 0.6561 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7023
|
|||
|
|
|||
|
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 | | 0.700143 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.700143 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.023047 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.019256 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.023047 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.019256 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9911
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199133
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018607
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2052 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0407 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2152 % / 0.7441 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1608
|
|||
|
|
|||
|
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 | | -0.701031 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.701031 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.027359 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.020121 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.027359 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.020121 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9926
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199038
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019589
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.6725 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1680 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3483 % / 2.4837 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8575
|
|||
|
|
|||
|
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 | | 0.692627 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.692627 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | 0.076566 |
|
|||
|
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | 0.076566 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197148
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033657
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.4754957083 12.9388964093
|
|||
|
2 0.4982561458 13.5582394173
|
|||
|
3 1.0652053067 28.9857108642
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -197.712820006394992
|
|||
|
@@ 5 2 -197.690059568954581
|
|||
|
@@ 5 3 -197.123110407973911
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9389 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9680 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0320 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6552
|
|||
|
|
|||
|
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 | | -0.694547 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.694547 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.036119 |
|
|||
|
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.038060 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.059158 |
|
|||
|
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.038060 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.036119 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.059158 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196945
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034825
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5582 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7724 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2276 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4757
|
|||
|
|
|||
|
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 | | 0.694339 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.694339 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.042555 |
|
|||
|
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.037675 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.058345 |
|
|||
|
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.037675 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.042555 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.058345 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196746
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035931
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.9857 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8196 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1804 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7876
|
|||
|
|
|||
|
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 | | 0.957895 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | -0.042542 |
|
|||
|
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | 0.062026 |
|
|||
|
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | 0.062026 |
|
|||
|
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.055027 |
|
|||
|
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | -0.044579 |
|
|||
|
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | -0.044579 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9665
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195775
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040892
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.4467926676 12.1578469391
|
|||
|
2 0.4662637740 12.6876826977
|
|||
|
3 1.0383221121 28.2541819247
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -197.741523047155937
|
|||
|
@@ 5 2 -197.722051940706336
|
|||
|
@@ 5 3 -197.149993602664580
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1578 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1497 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2623 % / 0.5880 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7982
|
|||
|
|
|||
|
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 | | 0.698904 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.698904 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.023372 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.023372 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199148
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018443
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6877 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0786 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2338 % / 0.6876 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3698
|
|||
|
|
|||
|
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 | | 0.701305 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.701305 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.022350 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.023524 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.022350 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.023524 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9929
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199076
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019198
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.2542 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8083 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3454 % / 0.8464 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1056
|
|||
|
|
|||
|
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 | | 0.240133 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.946120 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | 0.024781 |
|
|||
|
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.030722 |
|
|||
|
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | 0.024781 |
|
|||
|
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.030722 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198805
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021833
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.4332826897 11.7902217415
|
|||
|
2 0.5853631590 15.9285418231
|
|||
|
3 1.1741384161 31.9499315575
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -197.755033024994276
|
|||
|
@@ 6 2 -197.602952555672204
|
|||
|
@@ 6 3 -197.014177298566466
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7902 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9521 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0479 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6400
|
|||
|
|
|||
|
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 | | 0.962728 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.072221 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.053733 |
|
|||
|
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.039691 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9677
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196929
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034916
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9285 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7637 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2363 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4680
|
|||
|
|
|||
|
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 | | 0.960824 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.076877 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.059901 |
|
|||
|
| 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.036762 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9665
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196737
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035979
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.9499 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5436 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4564 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2851
|
|||
|
|
|||
|
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 | | -0.660545 |
|
|||
|
| 4 7 | 1 1 | 109 | | -0.660545 |
|
|||
|
| 5 2 | 1 1 | 31 | | -0.251721 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.068333 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9699
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196513
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037183
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.4174493733 11.3593752848
|
|||
|
2 0.5820177517 15.8375086580
|
|||
|
3 1.1277020351 30.6863333503
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -197.770866341425233
|
|||
|
@@ 6 2 -197.606297963033484
|
|||
|
@@ 6 3 -197.060613679658530
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3594 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0829 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2482 % / 0.6689 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3940
|
|||
|
|
|||
|
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 | | 0.976844 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.032474 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.021531 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.027785 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9780
|
|||
|
|
|||
|
|
|||
|
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 : 15.8375 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9793 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2708 % / 0.7498 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8476
|
|||
|
|
|||
|
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 | | 0.976510 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.035882 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.024887 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.030735 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9780
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198977
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020206
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.6863 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2272 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2015 % / 0.5712 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3315
|
|||
|
|
|||
|
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 | | -0.699392 |
|
|||
|
| 4 7 | 1 1 | 109 | | -0.699392 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 4 3 1 1 | 4 3 | (-) 290 | 0.005560 |
|
|||
|
| 5 2 1 1 | 27 12 1 2 | 27 27 | (-) 3745 | -0.006580 |
|
|||
|
| 5 2 1 1 | 24 12 2 2 | 52 27 | (-) 3770 | -0.006580 |
|
|||
|
| 6 2 2 1 | 12 4 1 1 | 68 4 | (-) 497 | 0.004297 |
|
|||
|
| 7 2 3 1 | 10 10 1 2 | 81 25 | (-) 3513 | -0.003788 |
|
|||
|
| 1 2 5 1 | 7 4 1 1 | 93 4 | (-) 522 | 0.004297 |
|
|||
|
| 1 2 5 1 | 22 9 1 2 | 108 24 | (-) 3397 | 0.003522 |
|
|||
|
| 1 2 5 1 | 20 10 1 2 | 106 25 | (-) 3538 | -0.003788 |
|
|||
|
| 2 2 6 1 | 9 2 1 1 | 122 2 | (-) 265 | 0.005560 |
|
|||
|
| 3 2 7 1 | 5 9 1 2 | 133 24 | (-) 3422 | 0.003522 |
|
|||
|
| 6 1 2 2 | 11 17 1 1 | 67 47 | (-) 6645 | -0.004414 |
|
|||
|
| 1 1 5 2 | 8 16 1 1 | 94 46 | (-) 6529 | -0.006749 |
|
|||
|
| 2 1 6 2 | 6 16 1 1 | 119 46 | (-) 6554 | -0.005167 |
|
|||
|
| 2 4 6 3 | 5 1 1 1 | 118 58 | (+) 8269 | -0.004247 |
|
|||
|
| 2 4 6 3 | 5 1 1 1 | 118 58 | (-) 8269 | -0.005053 |
|
|||
|
| 2 4 6 3 | 3 2 1 1 | 116 59 | (-) 8410 | -0.004343 |
|
|||
|
| 3 4 7 3 | 15 1 1 1 | 143 58 | (-) 8294 | -0.006635 |
|
|||
|
| 5 6 1 5 | 24 6 1 1 | 24 71 | (-) 10034 | 0.005378 |
|
|||
|
| 5 6 1 5 | 21 8 1 1 | 21 73 | (-) 10317 | 0.004548 |
|
|||
|
| 5 6 1 5 | 6 9 2 1 | 34 74 | (-) 10473 | 0.003553 |
|
|||
|
| 6 6 2 5 | 3 9 1 1 | 59 74 | (-) 10498 | 0.003553 |
|
|||
|
| 7 6 3 5 | 1 7 1 1 | 72 72 | (-) 10225 | 0.004071 |
|
|||
|
| 7 6 3 5 | 15 7 1 1 | 86 72 | (+) 10239 | -0.005566 |
|
|||
|
| 1 6 5 5 | 27 7 1 1 | 113 72 | (-) 10266 | 0.005464 |
|
|||
|
| 3 6 7 5 | 14 5 1 1 | 142 70 | (-) 10009 | 0.005378 |
|
|||
|
| 3 6 7 5 | 9 7 1 1 | 137 72 | (+) 10290 | -0.004722 |
|
|||
|
| 3 6 7 5 | 10 7 1 1 | 138 72 | (-) 10291 | -0.005912 |
|
|||
|
| 3 6 7 5 | 11 7 1 1 | 139 72 | (-) 10292 | -0.004186 |
|
|||
|
| 3 6 7 5 | 12 7 1 1 | 140 72 | (+) 10293 | 0.004176 |
|
|||
|
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.005743 |
|
|||
|
| 5 5 1 6 | 9 14 1 1 | 9 94 | (-) 13308 | -0.004409 |
|
|||
|
| 5 5 1 6 | 6 14 2 1 | 34 94 | (+) 13333 | 0.004763 |
|
|||
|
| 5 5 1 6 | 6 14 2 1 | 34 94 | (-) 13333 | 0.004867 |
|
|||
|
| 5 5 1 6 | 19 15 2 1 | 47 95 | (-) 13489 | 0.003980 |
|
|||
|
| 5 5 1 6 | 20 16 1 1 | 20 96 | (-) 13605 | -0.004651 |
|
|||
|
| 5 5 1 6 | 17 16 2 1 | 45 96 | (-) 13630 | -0.003575 |
|
|||
|
| 5 5 1 6 | 9 25 1 1 | 9 105 | (+) 14881 | 0.004866 |
|
|||
|
| 5 5 1 6 | 7 26 1 1 | 7 106 | (-) 15022 | -0.004711 |
|
|||
|
| 5 5 1 6 | 5 26 2 1 | 33 106 | (-) 15048 | -0.004757 |
|
|||
|
| 5 5 1 6 | 16 28 2 1 | 44 108 | (-) 15345 | -0.003606 |
|
|||
|
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.009202 |
|
|||
|
| 6 5 2 6 | 2 25 1 1 | 58 105 | (-) 14930 | -0.005869 |
|
|||
|
| 6 5 2 6 | 2 26 1 1 | 58 106 | (-) 15073 | 0.004300 |
|
|||
|
| 6 5 2 6 | 15 27 1 1 | 71 107 | (-) 15229 | -0.004042 |
|
|||
|
| 6 5 2 6 | 13 28 1 1 | 69 108 | (-) 15370 | -0.004682 |
|
|||
|
| 1 5 5 6 | 15 13 1 1 | 101 93 | (+) 13257 | -0.005612 |
|
|||
|
| 1 5 5 6 | 15 13 1 1 | 101 93 | (-) 13257 | -0.004579 |
|
|||
|
| 1 5 5 6 | 12 26 1 1 | 98 106 | (+) 15113 | 0.007279 |
|
|||
|
| 2 5 6 6 | 15 12 1 1 | 128 92 | (-) 13141 | 0.003956 |
|
|||
|
| 2 5 6 6 | 13 13 1 1 | 126 93 | (-) 13282 | -0.004262 |
|
|||
|
| 2 5 6 6 | 10 15 1 1 | 123 95 | (+) 13565 | -0.004365 |
|
|||
|
| 2 5 6 6 | 12 25 1 1 | 125 105 | (+) 14997 | -0.005049 |
|
|||
|
| 2 5 6 6 | 12 25 1 1 | 125 105 | (-) 14997 | -0.004394 |
|
|||
|
| 5 1 2 1 | 20 13 1 2 | 50 40 | (+) 21162 | 0.004990 |
|
|||
|
| 1 1 6 1 | 21 15 1 2 | 102 42 | (+) 21446 | 0.006349 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.004968 |
|
|||
|
| 6 5 1 5 | 9 19 1 1 | 9 103 | (-) 28429 | -0.010026 |
|
|||
|
| 6 5 1 5 | 11 19 1 1 | 11 103 | (-) 28431 | -0.008670 |
|
|||
|
| 6 5 1 5 | 9 19 2 1 | 24 103 | (-) 28444 | -0.007263 |
|
|||
|
| 6 5 1 5 | 11 19 2 1 | 26 103 | (-) 28446 | -0.007391 |
|
|||
|
| 5 5 2 5 | 9 19 1 1 | 39 103 | (-) 28459 | -0.005595 |
|
|||
|
| 5 5 2 5 | 10 19 1 1 | 40 103 | (-) 28460 | -0.005733 |
|
|||
|
| 5 5 2 5 | 13 19 1 1 | 43 103 | (-) 28463 | 0.003774 |
|
|||
|
| 2 5 5 5 | 1 19 1 1 | 67 103 | (-) 28487 | 0.016965 |
|
|||
|
| 2 5 5 5 | 2 19 1 1 | 68 103 | (-) 28488 | 0.006052 |
|
|||
|
| 2 5 5 5 | 3 19 1 1 | 69 103 | (-) 28489 | -0.004063 |
|
|||
|
| 1 5 6 5 | 17 18 1 1 | 98 102 | (+) 28402 | 0.005363 |
|
|||
|
| 1 5 6 5 | 17 18 1 1 | 98 102 | (-) 28402 | -0.010234 |
|
|||
|
| 1 5 6 5 | 21 18 1 1 | 102 102 | (-) 28406 | -0.005249 |
|
|||
|
| 1 5 6 5 | 1 19 1 1 | 82 103 | (+) 28502 | -0.008715 |
|
|||
|
| 1 5 6 5 | 1 19 1 1 | 82 103 | (-) 28502 | 0.011721 |
|
|||
|
| 1 5 6 5 | 2 19 1 1 | 83 103 | (+) 28503 | -0.003641 |
|
|||
|
| 1 5 6 5 | 2 19 1 1 | 83 103 | (-) 28503 | 0.004753 |
|
|||
|
| 1 5 6 5 | 3 19 1 1 | 84 103 | (+) 28504 | 0.003828 |
|
|||
|
| 1 5 6 5 | 3 19 1 1 | 84 103 | (-) 28504 | -0.004609 |
|
|||
|
| 6 7 1 7 | 6 7 2 1 | 21 134 | (-) 32037 | 0.011870 |
|
|||
|
| 6 7 1 7 | 7 7 2 1 | 22 134 | (-) 32038 | 0.004808 |
|
|||
|
| 6 7 1 7 | 8 7 2 1 | 23 134 | (-) 32039 | -0.004653 |
|
|||
|
| 5 7 2 7 | 22 6 1 1 | 52 133 | (+) 31952 | 0.005363 |
|
|||
|
| 5 7 2 7 | 22 6 1 1 | 52 133 | (-) 31952 | -0.010234 |
|
|||
|
| 5 7 2 7 | 24 6 1 1 | 54 133 | (-) 31954 | -0.004857 |
|
|||
|
| 5 7 2 7 | 26 6 1 1 | 56 133 | (-) 31956 | -0.005249 |
|
|||
|
| 5 7 2 7 | 6 7 1 1 | 36 134 | (-) 32052 | 0.016817 |
|
|||
|
| 5 7 2 7 | 7 7 1 1 | 37 134 | (-) 32053 | 0.005997 |
|
|||
|
| 5 7 2 7 | 8 7 1 1 | 38 134 | (-) 32054 | -0.004020 |
|
|||
|
| 2 7 5 7 | 13 6 1 1 | 79 133 | (-) 31979 | -0.007845 |
|
|||
|
| 2 7 5 7 | 15 6 1 1 | 81 133 | (-) 31981 | -0.007525 |
|
|||
|
| 1 7 6 7 | 13 6 1 1 | 94 133 | (-) 31994 | -0.009444 |
|
|||
|
| 1 7 6 7 | 14 6 1 1 | 95 133 | (+) 31995 | 0.005610 |
|
|||
|
| 1 7 6 7 | 15 6 1 1 | 96 133 | (-) 31996 | -0.008536 |
|
|||
|
| 4 7 7 7 | 1 6 1 1 | 109 133 | (-) 32009 | -0.005595 |
|
|||
|
| 4 7 7 7 | 2 6 1 1 | 110 133 | (-) 32010 | -0.005733 |
|
|||
|
| 4 7 7 7 | 5 6 1 1 | 113 133 | (-) 32013 | 0.003774 |
|
|||
|
| 7 3 1 2 | 5 14 1 1 | 5 30 | (+) 36429 | 0.004990 |
|
|||
|
| 5 3 3 2 | 19 15 1 1 | 57 31 | (+) 36597 | 0.006349 |
|
|||
|
| 7 7 1 6 | 15 6 2 1 | 30 60 | (+) 39934 | 0.008715 |
|
|||
|
| 8 7 2 6 | 1 6 1 1 | 31 60 | (+) 39935 | 0.003641 |
|
|||
|
| 8 7 2 6 | 2 6 1 1 | 32 60 | (+) 39936 | -0.003828 |
|
|||
|
| 1 7 7 6 | 19 5 1 1 | 108 59 | (+) 39896 | -0.004358 |
|
|||
|
| 1 7 7 6 | 20 5 1 1 | 109 59 | (+) 39897 | 0.005051 |
|
|||
|
| 1 7 7 6 | 21 5 1 1 | 110 59 | (+) 39898 | -0.007364 |
|
|||
|
| 1 7 7 6 | 18 11 1 1 | 107 65 | (-) 40591 | 0.005419 |
|
|||
|
| 1 7 7 6 | 24 12 1 1 | 113 66 | (-) 40713 | 0.004857 |
|
|||
|
| 8 1 1 3 | 7 6 2 1 | 15 44 | (+) 46431 | 0.004247 |
|
|||
|
| 8 1 1 3 | 1 27 1 1 | 1 65 | (+) 48181 | 0.005728 |
|
|||
|
| 8 1 1 3 | 1 27 1 1 | 1 65 | (-) 48181 | -0.005464 |
|
|||
|
| 6 1 3 3 | 10 27 1 1 | 41 65 | (-) 48221 | 0.004186 |
|
|||
|
| 4 1 5 3 | 4 27 1 1 | 50 65 | (+) 48230 | -0.004722 |
|
|||
|
| 4 1 5 3 | 5 27 1 1 | 51 65 | (-) 48231 | -0.005912 |
|
|||
|
| 4 1 5 3 | 6 27 1 1 | 52 65 | (-) 48232 | 0.004548 |
|
|||
|
| 4 1 5 3 | 7 27 1 1 | 53 65 | (+) 48233 | 0.004176 |
|
|||
|
| 3 1 6 3 | 7 26 1 1 | 61 64 | (-) 48157 | 0.004071 |
|
|||
|
| 2 1 7 3 | 14 26 1 1 | 83 64 | (+) 48179 | -0.005566 |
|
|||
|
| 8 7 1 5 | 4 13 1 1 | 4 78 | (+) 49276 | 0.004763 |
|
|||
|
| 8 7 1 5 | 7 15 1 1 | 7 80 | (-) 49447 | -0.003980 |
|
|||
|
| 6 7 3 5 | 3 14 1 1 | 34 79 | (+) 49390 | -0.003848 |
|
|||
|
| 6 7 3 5 | 4 14 1 1 | 35 79 | (+) 49391 | 0.003960 |
|
|||
|
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.005537 |
|
|||
|
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.008710 |
|
|||
|
| 4 7 5 5 | 8 11 1 1 | 54 76 | (+) 49158 | -0.006669 |
|
|||
|
| 4 7 5 5 | 8 11 1 1 | 54 76 | (-) 49158 | 0.006260 |
|
|||
|
| 3 7 6 5 | 14 15 1 1 | 68 80 | (+) 49508 | 0.004365 |
|
|||
|
| 7 5 2 7 | 13 9 1 1 | 29 97 | (-) 50897 | -0.005252 |
|
|||
|
| 3 5 6 7 | 13 12 1 1 | 67 100 | (-) 51187 | -0.004042 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9914
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199226
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003516
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.4332826897 11.7902217415
|
|||
|
2 0.5853631590 15.9285418231
|
|||
|
3 1.1741384161 31.9499315575
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -197.755033024994304
|
|||
|
@@ 7 2 -197.602952555672204
|
|||
|
@@ 7 3 -197.014177298566437
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7902 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9521 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0479 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6400
|
|||
|
|
|||
|
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 | | 0.962728 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.039691 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.072221 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.053733 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9677
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196929
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034916
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9285 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7637 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2363 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4680
|
|||
|
|
|||
|
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 | | 0.960824 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.059901 |
|
|||
|
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.076877 |
|
|||
|
| 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.036762 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9665
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196737
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035979
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.9499 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5436 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4564 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2851
|
|||
|
|
|||
|
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 | | 0.660545 |
|
|||
|
| 4 6 | 1 1 | 82 | | -0.660545 |
|
|||
|
| 5 3 | 1 1 | 39 | | -0.251721 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.068333 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9699
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196513
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037183
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.4174493733 11.3593752848
|
|||
|
2 0.5820177517 15.8375086580
|
|||
|
3 1.1277020351 30.6863333503
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -197.770866341425233
|
|||
|
@@ 7 2 -197.606297963033484
|
|||
|
@@ 7 3 -197.060613679658530
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3594 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0829 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2482 % / 0.6689 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3940
|
|||
|
|
|||
|
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 | | 0.976844 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.021531 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.032474 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.027785 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9780
|
|||
|
|
|||
|
|
|||
|
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 : 15.8375 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9793 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2708 % / 0.7498 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8476
|
|||
|
|
|||
|
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 | | 0.976510 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.024887 |
|
|||
|
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.030735 |
|
|||
|
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.035882 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9780
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198977
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020206
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.6863 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2272 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2015 % / 0.5712 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3315
|
|||
|
|
|||
|
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 | | 0.699392 |
|
|||
|
| 4 6 | 1 1 | 82 | | -0.699392 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 25 12 1 2 | 25 27 | (-) 3743 | -0.006580 |
|
|||
|
| 5 3 1 1 | 7 12 2 2 | 35 27 | (-) 3753 | 0.006580 |
|
|||
|
| 6 3 2 1 | 10 4 1 1 | 66 4 | (-) 495 | 0.004297 |
|
|||
|
| 7 3 3 1 | 5 4 1 1 | 76 4 | (-) 505 | -0.004297 |
|
|||
|
| 7 3 3 1 | 8 10 1 2 | 79 25 | (-) 3511 | -0.003788 |
|
|||
|
| 1 3 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.003522 |
|
|||
|
| 1 3 5 1 | 3 10 1 2 | 89 25 | (-) 3521 | 0.003788 |
|
|||
|
| 2 3 6 1 | 7 2 1 1 | 120 2 | (-) 263 | 0.005560 |
|
|||
|
| 2 3 6 1 | 3 9 1 2 | 116 24 | (-) 3405 | -0.003522 |
|
|||
|
| 3 3 7 1 | 2 2 1 1 | 130 2 | (-) 273 | -0.005560 |
|
|||
|
| 6 1 2 3 | 9 9 1 1 | 65 47 | (-) 6643 | -0.004343 |
|
|||
|
| 1 1 5 3 | 6 8 1 1 | 92 46 | (-) 6527 | -0.006635 |
|
|||
|
| 1 1 5 3 | 16 8 1 1 | 102 46 | (-) 6537 | 0.005053 |
|
|||
|
| 1 1 5 3 | 13 21 1 1 | 99 59 | (-) 8393 | 0.004414 |
|
|||
|
| 2 1 6 3 | 3 20 1 1 | 116 58 | (+) 8267 | -0.004247 |
|
|||
|
| 2 1 6 3 | 3 20 1 1 | 116 58 | (-) 8267 | -0.005167 |
|
|||
|
| 2 1 6 3 | 13 20 1 1 | 126 58 | (-) 8277 | 0.006749 |
|
|||
|
| 5 7 1 5 | 7 6 1 1 | 7 71 | (-) 10017 | -0.005378 |
|
|||
|
| 5 7 1 5 | 2 8 1 1 | 2 73 | (+) 10298 | 0.004722 |
|
|||
|
| 5 7 1 5 | 3 8 1 1 | 3 73 | (-) 10299 | 0.005912 |
|
|||
|
| 5 7 1 5 | 4 8 1 1 | 4 73 | (-) 10300 | -0.004186 |
|
|||
|
| 5 7 1 5 | 5 8 1 1 | 5 73 | (+) 10301 | -0.004176 |
|
|||
|
| 5 7 1 5 | 4 9 2 1 | 32 74 | (-) 10471 | 0.003553 |
|
|||
|
| 5 7 1 5 | 14 9 2 1 | 42 74 | (-) 10481 | -0.003553 |
|
|||
|
| 7 7 3 5 | 1 7 1 1 | 72 72 | (-) 10225 | -0.004071 |
|
|||
|
| 7 7 3 5 | 15 7 1 1 | 86 72 | (-) 10239 | -0.005464 |
|
|||
|
| 1 7 5 5 | 8 7 1 1 | 94 72 | (+) 10247 | 0.005566 |
|
|||
|
| 3 7 7 5 | 12 5 1 1 | 140 70 | (-) 10007 | 0.005378 |
|
|||
|
| 3 7 7 5 | 8 7 1 1 | 136 72 | (-) 10289 | -0.004548 |
|
|||
|
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.005537 |
|
|||
|
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.009202 |
|
|||
|
| 5 5 1 7 | 14 5 2 1 | 42 93 | (+) 13198 | 0.006669 |
|
|||
|
| 5 5 1 7 | 14 5 2 1 | 42 93 | (-) 13198 | -0.005869 |
|
|||
|
| 5 5 1 7 | 6 6 1 1 | 6 94 | (-) 13305 | 0.004300 |
|
|||
|
| 5 5 1 7 | 17 6 1 1 | 17 94 | (+) 13316 | 0.004763 |
|
|||
|
| 5 5 1 7 | 17 6 1 1 | 17 94 | (-) 13316 | 0.004757 |
|
|||
|
| 5 5 1 7 | 27 7 2 1 | 55 95 | (-) 13497 | 0.004042 |
|
|||
|
| 5 5 1 7 | 18 8 1 1 | 18 96 | (-) 13603 | -0.004682 |
|
|||
|
| 5 5 1 7 | 28 8 1 1 | 28 96 | (-) 13613 | 0.003606 |
|
|||
|
| 5 5 1 7 | 17 17 1 1 | 17 105 | (-) 14889 | -0.003956 |
|
|||
|
| 5 5 1 7 | 2 18 2 1 | 30 106 | (-) 15045 | 0.004867 |
|
|||
|
| 5 5 1 7 | 13 18 2 1 | 41 106 | (-) 15056 | 0.004409 |
|
|||
|
| 5 5 1 7 | 14 20 2 1 | 42 108 | (-) 15343 | -0.003575 |
|
|||
|
| 5 5 1 7 | 24 20 2 1 | 52 108 | (-) 15353 | 0.004651 |
|
|||
|
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.005743 |
|
|||
|
| 7 5 3 7 | 11 6 1 1 | 82 94 | (+) 13381 | -0.007279 |
|
|||
|
| 7 5 3 7 | 8 19 1 1 | 79 107 | (-) 15237 | -0.003980 |
|
|||
|
| 1 5 5 7 | 13 5 1 1 | 99 93 | (-) 13255 | -0.004711 |
|
|||
|
| 1 5 5 7 | 23 5 1 1 | 109 93 | (+) 13265 | 0.005049 |
|
|||
|
| 1 5 5 7 | 23 5 1 1 | 109 93 | (-) 13265 | 0.004394 |
|
|||
|
| 1 5 5 7 | 20 7 1 1 | 106 95 | (+) 13548 | 0.004365 |
|
|||
|
| 2 5 6 7 | 10 17 1 1 | 123 105 | (-) 14995 | -0.004262 |
|
|||
|
| 3 5 7 7 | 8 4 1 1 | 136 92 | (+) 13149 | -0.004866 |
|
|||
|
| 3 5 7 7 | 3 6 1 1 | 131 94 | (+) 13430 | 0.003848 |
|
|||
|
| 3 5 7 7 | 4 6 1 1 | 132 94 | (+) 13431 | -0.003960 |
|
|||
|
| 3 5 7 7 | 5 17 1 1 | 133 105 | (+) 15005 | 0.005612 |
|
|||
|
| 3 5 7 7 | 5 17 1 1 | 133 105 | (-) 15005 | 0.004579 |
|
|||
|
| 6 3 1 2 | 14 8 2 1 | 29 24 | (+) 19285 | 0.004990 |
|
|||
|
| 2 3 5 2 | 15 9 1 1 | 81 25 | (+) 19453 | 0.006349 |
|
|||
|
| 6 7 1 6 | 15 6 2 1 | 30 60 | (-) 23462 | 0.005419 |
|
|||
|
| 6 7 1 6 | 6 7 2 1 | 21 61 | (-) 23569 | -0.004857 |
|
|||
|
| 1 7 6 6 | 1 7 1 1 | 82 61 | (+) 23630 | -0.008715 |
|
|||
|
| 1 7 6 6 | 2 7 1 1 | 83 61 | (+) 23631 | -0.003641 |
|
|||
|
| 1 7 6 6 | 3 7 1 1 | 84 61 | (+) 23632 | 0.003828 |
|
|||
|
| 5 6 2 7 | 11 10 1 1 | 41 79 | (+) 25677 | -0.004358 |
|
|||
|
| 5 6 2 7 | 12 10 1 1 | 42 79 | (+) 25678 | 0.005051 |
|
|||
|
| 5 6 2 7 | 13 10 1 1 | 43 79 | (+) 25679 | -0.007364 |
|
|||
|
| 7 1 1 1 | 11 23 2 2 | 26 50 | (+) 32042 | -0.004990 |
|
|||
|
| 3 1 5 1 | 12 25 1 2 | 78 52 | (+) 32326 | -0.006349 |
|
|||
|
| 7 5 1 5 | 15 17 1 1 | 15 101 | (-) 37947 | 0.016817 |
|
|||
|
| 7 5 1 5 | 1 17 2 1 | 16 101 | (-) 37948 | 0.005997 |
|
|||
|
| 7 5 1 5 | 2 17 2 1 | 17 101 | (-) 37949 | -0.004020 |
|
|||
|
| 7 5 1 5 | 15 17 2 1 | 30 101 | (+) 37962 | -0.008715 |
|
|||
|
| 7 5 1 5 | 15 17 2 1 | 30 101 | (-) 37962 | 0.011870 |
|
|||
|
| 8 5 2 5 | 1 17 1 1 | 31 101 | (+) 37963 | -0.003641 |
|
|||
|
| 8 5 2 5 | 1 17 1 1 | 31 101 | (-) 37963 | 0.004808 |
|
|||
|
| 8 5 2 5 | 2 17 1 1 | 32 101 | (+) 37964 | 0.003828 |
|
|||
|
| 8 5 2 5 | 2 17 1 1 | 32 101 | (-) 37964 | -0.004653 |
|
|||
|
| 5 5 3 5 | 8 16 1 1 | 46 100 | (+) 37862 | 0.005363 |
|
|||
|
| 5 5 3 5 | 8 16 1 1 | 46 100 | (-) 37862 | -0.010234 |
|
|||
|
| 5 5 3 5 | 10 16 1 1 | 48 100 | (-) 37864 | 0.004857 |
|
|||
|
| 5 5 3 5 | 12 16 1 1 | 50 100 | (-) 37866 | -0.005249 |
|
|||
|
| 3 5 5 5 | 7 16 1 1 | 73 100 | (-) 37889 | -0.009444 |
|
|||
|
| 3 5 5 5 | 8 16 1 1 | 74 100 | (+) 37890 | 0.005610 |
|
|||
|
| 3 5 5 5 | 9 16 1 1 | 75 100 | (-) 37891 | -0.008536 |
|
|||
|
| 3 5 5 5 | 8 28 1 1 | 74 112 | (+) 39282 | -0.005363 |
|
|||
|
| 3 5 5 5 | 8 28 1 1 | 74 112 | (-) 39282 | 0.010234 |
|
|||
|
| 3 5 5 5 | 12 28 1 1 | 78 112 | (-) 39286 | 0.005249 |
|
|||
|
| 4 5 6 5 | 7 16 1 1 | 88 100 | (-) 37904 | -0.007845 |
|
|||
|
| 1 5 7 5 | 1 16 1 1 | 90 100 | (-) 37906 | -0.007525 |
|
|||
|
| 1 5 7 5 | 14 16 1 1 | 103 100 | (-) 37919 | -0.005595 |
|
|||
|
| 1 5 7 5 | 15 16 1 1 | 104 100 | (-) 37920 | -0.005733 |
|
|||
|
| 1 5 7 5 | 18 16 1 1 | 107 100 | (-) 37923 | 0.003774 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.004968 |
|
|||
|
| 1 5 7 5 | 12 28 1 1 | 101 112 | (-) 39309 | 0.007263 |
|
|||
|
| 1 5 7 5 | 14 28 1 1 | 103 112 | (-) 39311 | 0.007391 |
|
|||
|
| 1 5 7 5 | 27 28 1 1 | 116 112 | (-) 39324 | 0.010026 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 113 | (-) 39326 | 0.008670 |
|
|||
|
| 7 6 1 6 | 15 1 1 1 | 15 113 | (-) 39339 | 0.005595 |
|
|||
|
| 7 6 1 6 | 1 1 2 1 | 16 113 | (-) 39340 | 0.005733 |
|
|||
|
| 7 6 1 6 | 4 1 2 1 | 19 113 | (-) 39343 | -0.003774 |
|
|||
|
| 5 6 3 6 | 5 1 1 1 | 43 113 | (-) 39367 | -0.011721 |
|
|||
|
| 5 6 3 6 | 6 1 1 1 | 44 113 | (-) 39368 | -0.004753 |
|
|||
|
| 5 6 3 6 | 7 1 1 1 | 45 113 | (-) 39369 | 0.004609 |
|
|||
|
| 5 6 3 6 | 20 1 1 1 | 58 113 | (-) 39382 | -0.016965 |
|
|||
|
| 5 6 3 6 | 21 1 1 1 | 59 113 | (-) 39383 | -0.006052 |
|
|||
|
| 5 6 3 6 | 22 1 1 1 | 60 113 | (-) 39384 | 0.004063 |
|
|||
|
| 7 1 2 2 | 1 14 1 1 | 17 44 | (+) 46433 | -0.004247 |
|
|||
|
| 6 4 3 3 | 11 8 1 1 | 42 65 | (+) 48222 | -0.004722 |
|
|||
|
| 6 4 3 3 | 12 8 1 1 | 43 65 | (-) 48223 | -0.005912 |
|
|||
|
| 6 4 3 3 | 13 8 1 1 | 44 65 | (-) 48224 | -0.004548 |
|
|||
|
| 6 4 3 3 | 14 8 1 1 | 45 65 | (+) 48225 | 0.004176 |
|
|||
|
| 3 4 6 3 | 7 7 1 1 | 61 64 | (-) 48157 | 0.004071 |
|
|||
|
| 3 4 6 3 | 15 8 1 1 | 69 65 | (-) 48249 | 0.004186 |
|
|||
|
| 2 4 7 3 | 6 7 1 1 | 75 64 | (+) 48171 | -0.005566 |
|
|||
|
| 2 4 7 3 | 8 7 1 1 | 77 64 | (+) 48173 | -0.005728 |
|
|||
|
| 2 4 7 3 | 8 7 1 1 | 77 64 | (-) 48173 | 0.005464 |
|
|||
|
| 7 6 2 5 | 5 13 1 1 | 21 78 | (+) 49293 | -0.004763 |
|
|||
|
| 6 6 3 5 | 14 11 1 1 | 45 76 | (-) 49149 | -0.005252 |
|
|||
|
| 6 6 3 5 | 3 15 1 1 | 34 80 | (-) 49474 | -0.004042 |
|
|||
|
| 8 5 1 6 | 1 1 1 1 | 1 81 | (+) 49525 | 0.004365 |
|
|||
|
| 8 5 1 6 | 2 21 2 1 | 10 101 | (-) 51214 | -0.003980 |
|
|||
|
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.008710 |
|
|||
|
| 7 5 2 6 | 6 17 1 1 | 22 97 | (-) 50890 | 0.006260 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9914
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199226
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003516
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.4754959323 12.9389025045
|
|||
|
2 0.4803570641 13.0711806296
|
|||
|
3 1.2699411262 34.5568559078
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.712819782399578
|
|||
|
@@ 8 2 -197.707958650601768
|
|||
|
@@ 8 3 -196.918374588559573
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9389 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9680 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0320 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6552
|
|||
|
|
|||
|
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 | | 0.694550 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.694545 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.051343 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.043931 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.051343 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.043932 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196945
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034825
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0712 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0909 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9091 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7771
|
|||
|
|
|||
|
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 | | 0.694901 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.694880 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.051188 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.041877 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.051189 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.041877 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197069
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034112
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.5569 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0145 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9855 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0120
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 3 1 | 72 | | -0.004284 |
|
|||
|
| 3 6 | 3 1 | 57 | | 0.004287 |
|
|||
|
| 6 3 | 1 1 | 32 | | -0.007000 |
|
|||
|
| 7 2 | 1 1 | 17 | | 0.007000 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.673795 |
|
|||
|
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.673795 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9530
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002408
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199986
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.4662672503 12.6877772927
|
|||
|
2 0.4817723419 13.1096922968
|
|||
|
3 1.2616480561 34.3311899929
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.722048464406697
|
|||
|
@@ 8 2 -197.706543372828747
|
|||
|
@@ 8 3 -196.926667658593658
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6878 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0786 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2338 % / 0.6876 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3698
|
|||
|
|
|||
|
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 | | 0.701305 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.701305 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.024496 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.021379 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.024496 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.021379 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9929
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199076
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019198
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.1097 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0250 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2486 % / 0.7264 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0780
|
|||
|
|
|||
|
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 | | 0.701823 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.701823 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.024507 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.022233 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.024507 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.022233 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199023
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019748
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.3312 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0175 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0831 % / 99.8994 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0132
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 32 | | -0.008696 |
|
|||
|
| 7 2 | 1 1 | 17 | | -0.008696 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.670528 |
|
|||
|
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.670528 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9483
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002647
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199982
|
|||
|
|
|||
|
|
|||
|
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 : -198.1883157147150598
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -198.2004292482205869
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -198.2001936074263426
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -198.2002996135463775
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -198.2003288020613354
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -198.2003243451223966
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -198.2003242350045866
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -198.2003243495958600
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -198.2003243418683667
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -198.200324341868
|
|||
|
Final 2-norm of the CC vector function: 3.35786952D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -197.6589729126
|
|||
|
|
|||
|
Total RSTAR energy: -198.1883157147
|
|||
|
|
|||
|
Total CC3 energy: -198.2003243419
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
Gamma-intermediate calculated
|
|||
|
BF-intermediate calculated
|
|||
|
C-intermediate calculated
|
|||
|
D-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating triplet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Triplet D and CD intermediate calculated
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------+
|
|||
|
! CC3 Excitation Energies !
|
|||
|
+--------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 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= 1.109035
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7085333268 19.2801725816
|
|||
|
2 0.7964020688 21.6712026799
|
|||
|
3 0.9947987874 27.0698520161
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -197.491791015052200
|
|||
|
@@ 1 2 -197.403922273062165
|
|||
|
@@ 1 3 -197.205525554446439
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2802 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7393 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2607 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4469
|
|||
|
|
|||
|
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 | | 0.693175 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.693175 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.066671 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.066671 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196712
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036115
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6712 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6511 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3489 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6898
|
|||
|
|
|||
|
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 | | 0.679571 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.679571 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.067999 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.108075 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.067999 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9719
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195603
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041708
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.0699 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.9979 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.0021 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1758
|
|||
|
|
|||
|
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 | | -0.156015 |
|
|||
|
| 2 2 | 1 1 | 55 | | 0.049223 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.049223 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.233668 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.233668 |
|
|||
|
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.565179 |
|
|||
|
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.565179 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8816
|
|||
|
|
|||
|
Printed all single excitations greater than 0.034629
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196979
|
|||
|
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= 0.994799
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.708378 19.275942
|
|||
|
2 0.796080 21.662445
|
|||
|
3 1.002707 27.285034
|
|||
|
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= 1.002707
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.708387 19.276178
|
|||
|
2 0.796100 21.662983
|
|||
|
3 1.002182 27.270750
|
|||
|
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= 1.002182
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.708385 19.276143
|
|||
|
2 0.796098 21.662918
|
|||
|
3 1.002214 27.271639
|
|||
|
|
|||
|
Converged root to diff. -0.000033 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -197.198110011577484
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2761 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7656 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2344 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4697
|
|||
|
|
|||
|
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 | | 0.693269 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.693269 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.066170 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.066170 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9849
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196739
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035969
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6629 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7121 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2879 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7246
|
|||
|
|
|||
|
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 | | 0.679831 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.679831 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.067320 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.106657 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.067320 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195665
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041414
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.2716 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.3484 %
|
|||
|
|
|||
|
Double Excitation Contribution : 96.6516 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1861
|
|||
|
|
|||
|
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 | | -0.165545 |
|
|||
|
| 2 2 | 1 1 | 55 | | 0.050927 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.050927 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.233596 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.233596 |
|
|||
|
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.563219 |
|
|||
|
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.563219 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8810
|
|||
|
|
|||
|
Printed all single excitations greater than 0.036597
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196623
|
|||
|
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= 0.796098
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.708137 19.269388
|
|||
|
2 0.795605 21.649515
|
|||
|
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= 0.795605
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.708136 19.269359
|
|||
|
2 0.795603 21.649462
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -197.404721221598436
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2694 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8108 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1892 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5096
|
|||
|
|
|||
|
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 | | 0.693434 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.693434 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.065303 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.065303 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196785
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035716
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6495 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8141 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1859 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7843
|
|||
|
|
|||
|
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 | | 0.680266 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.680266 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.066177 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.104298 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.066177 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9722
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195769
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040919
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.708136
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.708042 19.266792
|
|||
|
|
|||
|
Converged root to diff. 0.000094 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -197.492282753616934
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2668 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8284 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1716 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5253
|
|||
|
|
|||
|
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 | | 0.693497 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.693497 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.064974 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.064974 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196803
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035618
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.041527
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6736208811 18.3301566072
|
|||
|
2 0.6940668001 18.8865183649
|
|||
|
3 1.0417930648 28.3486313533
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -197.526703460776844
|
|||
|
@@ 1 2 -197.506257541769827
|
|||
|
@@ 1 3 -197.158531277078794
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.3302 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0308 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5104 % / 0.4588 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1081
|
|||
|
|
|||
|
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 | | 0.693806 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.693806 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.046443 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199028
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019690
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8865 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8645 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2624 % / 0.8731 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3311
|
|||
|
|
|||
|
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 | | -0.699151 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.699151 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.054368 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9902
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198861
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021312
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.3486 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6154 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.3270 % / 1.0575 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3981
|
|||
|
|
|||
|
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 | | 0.936033 |
|
|||
|
| 5 5 | 1 1 | 85 | | 0.230775 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.035450 |
|
|||
|
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.035450 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.092931 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9698
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197601
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030884
|
|||
|
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= 1.041793
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.673622 18.330182
|
|||
|
2 0.694068 18.886544
|
|||
|
3 1.041794 28.348653
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -197.158530476761854
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.3302 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0308 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5104 % / 0.4588 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1081
|
|||
|
|
|||
|
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 | | 0.693806 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.693806 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.046443 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199028
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019690
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8865 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8645 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2624 % / 0.8731 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3311
|
|||
|
|
|||
|
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 | | -0.699151 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.699151 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.054368 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9902
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198861
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021312
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.3487 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6154 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.3270 % / 1.0575 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3981
|
|||
|
|
|||
|
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 | | 0.936033 |
|
|||
|
| 5 5 | 1 1 | 85 | | 0.230775 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.035450 |
|
|||
|
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.035450 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.092931 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9698
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197601
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030884
|
|||
|
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= 0.694068
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.672985 18.312853
|
|||
|
2 0.693521 18.871663
|
|||
|
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= 0.693521
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.672983 18.312811
|
|||
|
2 0.693519 18.871620
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -197.506805034755700
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.3128 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0552 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4918 % / 0.4530 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2393
|
|||
|
|
|||
|
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 | | 0.693889 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.693889 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.045067 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199053
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019440
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8716 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8941 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2575 % / 0.8485 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4563
|
|||
|
|
|||
|
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 | | -0.699258 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.699258 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.052913 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9903
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198891
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021033
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.672983
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.672957 18.312080
|
|||
|
|
|||
|
Converged root to diff. 0.000027 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -197.527367758987992
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.3121 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0565 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4910 % / 0.4526 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2462
|
|||
|
|
|||
|
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 | | 0.693893 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.693893 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.045018 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199054
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019427
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.118258
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4415346848 12.0147699494
|
|||
|
2 0.9740816282 26.5061094357
|
|||
|
3 1.0168992041 27.6712349469
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -197.758789657095349
|
|||
|
@@ 2 2 -197.226242713709240
|
|||
|
@@ 2 3 -197.183425137719667
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0148 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1672 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8328 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4376
|
|||
|
|
|||
|
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 | | 0.970999 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.047529 |
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.091718 |
|
|||
|
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.050857 |
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.111030 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9841
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195107
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043967
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.5061 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.8345 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.1655 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0917
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 31 | | -0.087858 |
|
|||
|
| 1 2 | 2 1 | 32 | | -0.021384 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.586063 |
|
|||
|
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.743854 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9513
|
|||
|
|
|||
|
Printed all single excitations greater than 0.018270
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199164
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.6712 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.1159 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.8841 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6778
|
|||
|
|
|||
|
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 | | 0.934922 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | 0.091777 |
|
|||
|
| 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | 0.066557 |
|
|||
|
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.127837 |
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.077377 |
|
|||
|
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.063529 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9557
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192993
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052475
|
|||
|
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= 1.016899
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.441253 12.007114
|
|||
|
2 0.983040 26.749874
|
|||
|
3 1.016975 27.673307
|
|||
|
|
|||
|
Converged root to diff. -0.000076 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -197.183348984373794
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0071 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2393 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7607 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4727
|
|||
|
|
|||
|
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 | | 0.971372 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.047118 |
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.090362 |
|
|||
|
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.050556 |
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.109721 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9841
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195181
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043638
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.7499 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.8885 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.1115 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0947
|
|||
|
|
|||
|
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 | | -0.090297 |
|
|||
|
| 1 2 | 2 1 | 32 | | -0.022095 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.582105 |
|
|||
|
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.745026 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9500
|
|||
|
|
|||
|
Printed all single excitations greater than 0.018852
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199110
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.6733 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.5233 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.4767 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8000
|
|||
|
|
|||
|
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 | | 0.937165 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | 0.091858 |
|
|||
|
| 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | 0.066423 |
|
|||
|
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.118791 |
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.073199 |
|
|||
|
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.056672 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9559
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193415
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050899
|
|||
|
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= 0.983040
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.441165 12.004698
|
|||
|
2 0.985879 26.827143
|
|||
|
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= 0.985879
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.441174 12.004968
|
|||
|
2 0.985647 26.820825
|
|||
|
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= 0.985647
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.441174 12.004946
|
|||
|
2 0.985666 26.821337
|
|||
|
|
|||
|
Converged root to diff. -0.000019 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -197.214658322880268
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0049 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2616 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7384 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4838
|
|||
|
|
|||
|
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 | | 0.971487 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.046988 |
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.089945 |
|
|||
|
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.050457 |
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.109316 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195204
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043536
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.8213 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.9064 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.0936 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0956
|
|||
|
|
|||
|
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 | | -0.091021 |
|
|||
|
| 1 2 | 2 1 | 32 | | -0.022318 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.580839 |
|
|||
|
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.745407 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9496
|
|||
|
|
|||
|
Printed all single excitations greater than 0.019041
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199092
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.441174
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.440079 11.975154
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.440079
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.440076 11.975081
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -197.760248194438788
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9751 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5396 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4604 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6281
|
|||
|
|
|||
|
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 | | 0.972924 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.045337 |
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.084712 |
|
|||
|
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.049202 |
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.104199 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195489
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042239
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.107736
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4288053906 11.6683882359
|
|||
|
2 0.9572025114 26.0468053051
|
|||
|
3 0.9879350431 26.8830800315
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -197.771518951232935
|
|||
|
@@ 2 2 -197.243121830445801
|
|||
|
@@ 2 3 -197.212389298798200
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6684 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4590 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4375 % / 1.1035 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9933
|
|||
|
|
|||
|
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 | | 0.984282 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.039285 |
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.046473 |
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.050653 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9875
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198453
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024828
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0468 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4581 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 88.9664 % / 10.5755 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0678
|
|||
|
|
|||
|
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 | | 0.036013 |
|
|||
|
| 2 1 | 1 2 | 16 | | 0.023240 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.049333 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | -0.205311 |
|
|||
|
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.217942 |
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.906907 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9573
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013536
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199541
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.8831 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 82.0470 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.7631 % / 16.1899 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.1378
|
|||
|
|
|||
|
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 | | 0.257373 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.824501 |
|
|||
|
| 5 6 | 3 1 | 83 | | -0.197243 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.268726 |
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.114601 |
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.183598 |
|
|||
|
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | -0.166630 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9653
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.181160
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.084742
|
|||
|
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= 0.987935
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.428440 11.658438
|
|||
|
2 0.966966 26.312490
|
|||
|
3 0.990231 26.945543
|
|||
|
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= 0.990231
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.428454 11.658833
|
|||
|
2 0.966788 26.307638
|
|||
|
3 0.990231 26.945556
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -197.210093366939361
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6588 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4875 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4288 % / 1.0837 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0696
|
|||
|
|
|||
|
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 | | 0.984432 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.038514 |
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.045699 |
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.049901 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9875
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198482
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024596
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.3076 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6755 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 87.8379 % / 11.4866 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0825
|
|||
|
|
|||
|
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 | | 0.036363 |
|
|||
|
| 2 1 | 1 2 | 16 | | 0.026847 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.065358 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | -0.205425 |
|
|||
|
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.227646 |
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.900437 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9545
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.016438
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199323
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.9456 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1046 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5550 % / 4.3404 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4076
|
|||
|
|
|||
|
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 | | 0.209834 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.905539 |
|
|||
|
| 5 6 | 3 1 | 83 | | -0.218700 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.126307 |
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.105172 |
|
|||
|
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | -0.056588 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9706
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195043
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044251
|
|||
|
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= 0.966788
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.428388 11.657043
|
|||
|
2 0.968598 26.356888
|
|||
|
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= 0.968598
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.428400 11.657350
|
|||
|
2 0.968460 26.353141
|
|||
|
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= 0.968460
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.428399 11.657326
|
|||
|
2 0.968471 26.353426
|
|||
|
|
|||
|
Converged root to diff. -0.000010 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -197.231853725353460
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6573 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4920 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4274 % / 1.0805 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0817
|
|||
|
|
|||
|
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 | | 0.984458 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.038409 |
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.045589 |
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.049793 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9875
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198486
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024560
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.3534 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7436 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 87.6164 % / 11.6400 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0866
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 31 | | 0.036614 |
|
|||
|
| 2 1 | 1 2 | 16 | | 0.027786 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.069573 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | -0.205415 |
|
|||
|
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.229301 |
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.899181 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9541
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017246
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199255
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.428399
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.427177 11.624088
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.427177
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.427172 11.623946
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -197.773152183578759
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6239 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5850 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3994 % / 1.0156 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3469
|
|||
|
|
|||
|
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 | | 0.984942 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.035890 |
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.043043 |
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.047296 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198580
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023791
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.118258
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4415346848 12.0147699494
|
|||
|
2 0.9740816282 26.5061094357
|
|||
|
3 1.0168992041 27.6712349469
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -197.758789657095349
|
|||
|
@@ 3 2 -197.226242713709240
|
|||
|
@@ 3 3 -197.183425137719638
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0148 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1672 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8328 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4376
|
|||
|
|
|||
|
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 | | 0.970999 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.050857 |
|
|||
|
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.091718 |
|
|||
|
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.047529 |
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.111030 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9841
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195107
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043967
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.5061 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.8345 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.1655 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0917
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 39 | | -0.087858 |
|
|||
|
| 1 3 | 2 1 | 40 | | -0.021384 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.586063 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.743854 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9513
|
|||
|
|
|||
|
Printed all single excitations greater than 0.018270
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199164
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.6712 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.1159 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.8841 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6778
|
|||
|
|
|||
|
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 | | 0.934922 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | 0.091777 |
|
|||
|
| 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | 0.066557 |
|
|||
|
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.077377 |
|
|||
|
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.127837 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.063529 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9557
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192993
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052475
|
|||
|
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= 1.016899
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.441253 12.007114
|
|||
|
2 0.983040 26.749874
|
|||
|
3 1.016975 27.673307
|
|||
|
|
|||
|
Converged root to diff. -0.000076 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -197.183348984373822
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0071 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2393 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7607 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4727
|
|||
|
|
|||
|
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 | | 0.971372 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.050556 |
|
|||
|
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.090362 |
|
|||
|
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.047118 |
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.109721 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9841
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195181
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043638
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.7499 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.8885 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.1115 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0947
|
|||
|
|
|||
|
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 | | -0.090297 |
|
|||
|
| 1 3 | 2 1 | 40 | | -0.022095 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.582105 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.745026 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9500
|
|||
|
|
|||
|
Printed all single excitations greater than 0.018852
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199110
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.6733 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.5233 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.4767 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8000
|
|||
|
|
|||
|
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 | | 0.937165 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | 0.091858 |
|
|||
|
| 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | 0.066423 |
|
|||
|
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.073199 |
|
|||
|
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.118791 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.056672 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9559
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193415
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050899
|
|||
|
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= 0.983040
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.441165 12.004698
|
|||
|
2 0.985879 26.827143
|
|||
|
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= 0.985879
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.441174 12.004968
|
|||
|
2 0.985647 26.820825
|
|||
|
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= 0.985647
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.441174 12.004946
|
|||
|
2 0.985666 26.821337
|
|||
|
|
|||
|
Converged root to diff. -0.000019 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -197.214658322880240
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0049 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2616 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7384 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4838
|
|||
|
|
|||
|
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 | | 0.971487 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.050457 |
|
|||
|
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.089945 |
|
|||
|
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.046988 |
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.109316 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195204
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043536
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.8213 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.9064 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.0936 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0956
|
|||
|
|
|||
|
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 | | -0.091021 |
|
|||
|
| 1 3 | 2 1 | 40 | | -0.022318 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.580839 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.745407 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9496
|
|||
|
|
|||
|
Printed all single excitations greater than 0.019041
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199092
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.441174
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.440079 11.975154
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.440079
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.440076 11.975081
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -197.760248194438788
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9751 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5396 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4604 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6281
|
|||
|
|
|||
|
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 | | 0.972924 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.049202 |
|
|||
|
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.084712 |
|
|||
|
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.045337 |
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.104199 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195489
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042239
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.107736
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4288053906 11.6683882359
|
|||
|
2 0.9572025114 26.0468053051
|
|||
|
3 0.9879350431 26.8830800315
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -197.771518951232906
|
|||
|
@@ 3 2 -197.243121830445801
|
|||
|
@@ 3 3 -197.212389298798200
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6684 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4590 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4375 % / 1.1035 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9933
|
|||
|
|
|||
|
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 | | 0.984282 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.046473 |
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.050653 |
|
|||
|
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.039285 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9875
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198453
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024828
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0468 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4581 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 88.9664 % / 10.5755 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0678
|
|||
|
|
|||
|
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 | | 0.036013 |
|
|||
|
| 3 1 | 1 2 | 16 | | 0.023240 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.049333 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.217942 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.906907 |
|
|||
|
| 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | 0.205311 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9573
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013536
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199541
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.8831 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 82.0470 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.7631 % / 16.1899 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.1378
|
|||
|
|
|||
|
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 | | 0.257373 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.824501 |
|
|||
|
| 5 7 | 3 1 | 91 | | -0.197243 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.183598 |
|
|||
|
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.268726 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.114601 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.166630 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9653
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.181160
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.084742
|
|||
|
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= 0.987935
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.428440 11.658438
|
|||
|
2 0.966966 26.312490
|
|||
|
3 0.990231 26.945543
|
|||
|
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= 0.990231
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.428454 11.658833
|
|||
|
2 0.966788 26.307638
|
|||
|
3 0.990231 26.945556
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -197.210093366939361
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6588 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4875 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4288 % / 1.0837 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0696
|
|||
|
|
|||
|
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 | | 0.984432 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.045699 |
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.049901 |
|
|||
|
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.038514 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9875
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198482
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024596
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.3076 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6755 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 87.8379 % / 11.4866 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0825
|
|||
|
|
|||
|
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 | | 0.036363 |
|
|||
|
| 3 1 | 1 2 | 16 | | 0.026847 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.065358 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.227646 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.900437 |
|
|||
|
| 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | 0.205425 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9545
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.016438
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199323
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.9456 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1046 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5550 % / 4.3404 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4076
|
|||
|
|
|||
|
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 | | 0.209834 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.905539 |
|
|||
|
| 5 7 | 3 1 | 91 | | -0.218700 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.105172 |
|
|||
|
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.126307 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.056588 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9706
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195043
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044251
|
|||
|
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= 0.966788
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.428388 11.657043
|
|||
|
2 0.968598 26.356888
|
|||
|
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= 0.968598
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.428400 11.657350
|
|||
|
2 0.968460 26.353141
|
|||
|
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= 0.968460
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.428399 11.657326
|
|||
|
2 0.968471 26.353426
|
|||
|
|
|||
|
Converged root to diff. -0.000010 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -197.231853725353460
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6573 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4920 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4274 % / 1.0805 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0817
|
|||
|
|
|||
|
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 | | 0.984458 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.045589 |
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.049793 |
|
|||
|
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.038409 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9875
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198486
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024560
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.3534 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7436 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 87.6164 % / 11.6400 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0866
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 39 | | 0.036614 |
|
|||
|
| 3 1 | 1 2 | 16 | | 0.027786 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.069573 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.229301 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.899181 |
|
|||
|
| 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | 0.205415 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9541
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017246
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199255
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.428399
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.427177 11.624088
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.427177
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.427172 11.623946
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -197.773152183578731
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6239 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5850 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3994 % / 1.0156 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3469
|
|||
|
|
|||
|
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 | | 0.984942 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.043043 |
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.047296 |
|
|||
|
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.035890 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198580
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023791
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.212233
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7085478928 19.2805689433
|
|||
|
2 0.7086879565 19.2843802701
|
|||
|
3 0.9487295106 25.8162432231
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -197.491776449027412
|
|||
|
@@ 4 2 -197.491636385339518
|
|||
|
@@ 4 3 -197.251594831311479
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2806 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0944 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9056 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9603
|
|||
|
|
|||
|
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 | | 0.690425 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.690425 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.061835 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.061835 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.061835 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.061835 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196055
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039525
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2844 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7184 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2816 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7282
|
|||
|
|
|||
|
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 | | 0.689507 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.689507 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.070242 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.063471 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.070242 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.063471 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195672
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041384
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.8162 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1133 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8867 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0337
|
|||
|
|
|||
|
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 | | -0.023681 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.023681 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | -0.864501 |
|
|||
|
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.278369 |
|
|||
|
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.278369 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9505
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006732
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199887
|
|||
|
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= 0.948730
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.708105 19.268517
|
|||
|
2 0.708318 19.274320
|
|||
|
3 0.969330 26.376812
|
|||
|
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= 0.969330
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.708132 19.269242
|
|||
|
2 0.708340 19.274912
|
|||
|
3 0.967862 26.336872
|
|||
|
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= 0.967862
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.708129 19.269166
|
|||
|
2 0.708338 19.274845
|
|||
|
3 0.967968 26.339736
|
|||
|
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= 0.967968
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.708129 19.269171
|
|||
|
2 0.708338 19.274850
|
|||
|
3 0.967960 26.339530
|
|||
|
|
|||
|
Converged root to diff. 0.000008 for root 3 in 5 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -197.232364380048864
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2692 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1814 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8186 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0188
|
|||
|
|
|||
|
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 | | 0.690738 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.690738 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.060620 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.060620 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.060620 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.060620 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196144
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039082
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2748 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8138 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1862 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7841
|
|||
|
|
|||
|
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 | | 0.689851 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.689851 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.069043 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.062329 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.069043 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.062329 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195769
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040920
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.3395 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1305 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8695 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0361
|
|||
|
|
|||
|
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 | | -0.025424 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.025424 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | -0.862620 |
|
|||
|
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.279931 |
|
|||
|
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.279931 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9498
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007225
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199869
|
|||
|
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= 0.708338
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.707775 19.259550
|
|||
|
2 0.708041 19.266780
|
|||
|
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= 0.708041
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.707775 19.259537
|
|||
|
2 0.708041 19.266768
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -197.492283616135211
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2595 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2577 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7423 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0716
|
|||
|
|
|||
|
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 | | 0.691016 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.691016 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.059567 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.059567 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.059567 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.059567 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196222
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038690
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2668 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8973 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1027 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8347
|
|||
|
|
|||
|
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 | | 0.690154 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.690154 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.068000 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.061326 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.068000 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.061326 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195854
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040510
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.707775
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.707775 19.259525
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -197.492549788078151
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2595 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2577 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7423 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0716
|
|||
|
|
|||
|
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 | | 0.691016 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.691016 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.059567 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.059567 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.059567 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.059567 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196222
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038690
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.237443
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6944477460 18.8968844309
|
|||
|
2 0.7084644722 19.2782989510
|
|||
|
3 0.8956536126 24.3719745726
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -197.505876595839965
|
|||
|
@@ 4 2 -197.491859869709600
|
|||
|
@@ 4 3 -197.304670729226814
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8969 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8440 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2657 % / 0.8903 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2468
|
|||
|
|
|||
|
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 | | 0.699076 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.699076 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.029922 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.025451 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.029922 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.025451 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9902
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198841
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021504
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2783 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7089 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2752 % / 1.0159 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7438
|
|||
|
|
|||
|
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 | | -0.699826 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.699826 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.034362 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.026167 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.034362 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.026167 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9916
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198705
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022725
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.3720 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0681 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0966 % / 99.8353 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0261
|
|||
|
|
|||
|
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 | | 0.017492 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.017492 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | -0.869889 |
|
|||
|
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.274881 |
|
|||
|
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.274881 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9531
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005219
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199932
|
|||
|
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= 0.895654
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.693819 18.879767
|
|||
|
2 0.707944 19.264126
|
|||
|
3 0.923886 25.140210
|
|||
|
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= 0.923886
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.693861 18.880907
|
|||
|
2 0.707975 19.264984
|
|||
|
3 0.921821 25.084029
|
|||
|
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= 0.921821
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.693854 18.880721
|
|||
|
2 0.707968 19.264800
|
|||
|
3 0.921973 25.088173
|
|||
|
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= 0.921973
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.693854 18.880735
|
|||
|
2 0.707969 19.264813
|
|||
|
3 0.921962 25.087868
|
|||
|
|
|||
|
Converged root to diff. 0.000011 for root 3 in 5 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -197.278362128604215
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8807 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8755 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2607 % / 0.8638 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3770
|
|||
|
|
|||
|
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 | | 0.699188 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.699188 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.029116 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.024690 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.029116 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.024690 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9903
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198872
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021209
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2648 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7463 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2697 % / 0.9841 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8748
|
|||
|
|
|||
|
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 | | -0.699959 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.699959 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.033544 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.025464 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.033544 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.025464 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9917
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198742
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022394
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.0879 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0774 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1067 % / 99.8159 %
|
|||
|
|
|||
|
||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 3 | 1 1 | 32 | | 0.018913 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.018913 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | -0.867847 |
|
|||
|
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.276853 |
|
|||
|
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.276853 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9525
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005565
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199923
|
|||
|
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= 0.707969
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.693541 18.872201
|
|||
|
2 0.707706 19.257657
|
|||
|
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= 0.707706
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.693540 18.872180
|
|||
|
2 0.707705 19.257637
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -197.492619188192862
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8722 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8930 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2576 % / 0.8493 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4518
|
|||
|
|
|||
|
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 | | 0.699253 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.699253 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.028683 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.024284 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.028683 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.024284 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9903
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198890
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021042
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2576 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7667 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2664 % / 0.9669 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9491
|
|||
|
|
|||
|
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 | | -0.700034 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.700034 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.033095 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.025069 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.033095 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.025069 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9917
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198763
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022210
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.693540
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.693524 18.871737
|
|||
|
|
|||
|
Converged root to diff. 0.000016 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -197.506800734357483
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8717 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8941 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2574 % / 0.8485 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4563
|
|||
|
|
|||
|
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 | | 0.699257 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.699257 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.028663 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.024265 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.028663 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.024265 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9903
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198891
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021033
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.065205
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4783695807 13.0170984540
|
|||
|
2 0.5007667760 13.6265571420
|
|||
|
3 1.0413284578 28.3359887544
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -197.721954761195747
|
|||
|
@@ 5 2 -197.699557565842923
|
|||
|
@@ 5 3 -197.158995884053866
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0171 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8797 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1203 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8239
|
|||
|
|
|||
|
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 | | -0.690600 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.690600 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.049980 |
|
|||
|
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.044038 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.074632 |
|
|||
|
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.044038 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.049980 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.074632 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195836
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040597
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6266 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5180 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4820 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6164
|
|||
|
|
|||
|
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 | | 0.689830 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.689830 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.058105 |
|
|||
|
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.044052 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.074662 |
|
|||
|
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.044052 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.058105 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.074662 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9867
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195467
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042341
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.3360 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 18.2400 %
|
|||
|
|
|||
|
Double Excitation Contribution : 81.7600 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4723
|
|||
|
|
|||
|
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 | | -0.132346 |
|
|||
|
| 5 1 | 1 2 | 29 | | -0.402566 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.562282 |
|
|||
|
| 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.239976 |
|
|||
|
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | 0.562282 |
|
|||
|
| 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | 0.239976 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9628
|
|||
|
|
|||
|
Printed all single excitations greater than 0.085417
|
|||
|
|
|||
|
Printed all double excitations greater than 0.180842
|
|||
|
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= 1.041328
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.478311 13.015514
|
|||
|
2 0.500703 13.624811
|
|||
|
3 1.042899 28.378737
|
|||
|
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= 1.042899
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.478316 13.015639
|
|||
|
2 0.500708 13.624953
|
|||
|
3 1.042798 28.375986
|
|||
|
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= 1.042798
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.478316 13.015631
|
|||
|
2 0.500707 13.624944
|
|||
|
3 1.042805 28.376164
|
|||
|
|
|||
|
Converged root to diff. -0.000007 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -197.157519482355070
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0156 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8905 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1095 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8305
|
|||
|
|
|||
|
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 | | -0.690639 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.690639 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.049834 |
|
|||
|
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.043989 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.074473 |
|
|||
|
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.043989 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.049834 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.074473 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195847
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040544
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6249 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5311 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4689 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6235
|
|||
|
|
|||
|
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 | | 0.689877 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.689877 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.057930 |
|
|||
|
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.043997 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.074492 |
|
|||
|
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.043997 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.057930 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.074492 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9867
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195480
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042280
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.3762 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 20.0616 %
|
|||
|
|
|||
|
Double Excitation Contribution : 79.9384 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5010
|
|||
|
|
|||
|
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 | | -0.134728 |
|
|||
|
| 5 1 | 1 2 | 29 | | -0.423469 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.555732 |
|
|||
|
| 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.236592 |
|
|||
|
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | 0.555732 |
|
|||
|
| 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | 0.236592 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9629
|
|||
|
|
|||
|
Printed all single excitations greater than 0.089580
|
|||
|
|
|||
|
Printed all double excitations greater than 0.178817
|
|||
|
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= 0.500707
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.477301 12.988023
|
|||
|
2 0.499591 13.594555
|
|||
|
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= 0.499591
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.477299 12.987962
|
|||
|
2 0.499588 13.594486
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -197.700736167132732
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9880 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0857 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9143 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9545
|
|||
|
|
|||
|
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 | | -0.691345 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.691345 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.047041 |
|
|||
|
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.043069 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.071657 |
|
|||
|
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.043069 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.047041 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.071657 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9871
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196047
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039569
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5945 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7650 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2350 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7553
|
|||
|
|
|||
|
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 | | 0.690720 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.690720 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.054769 |
|
|||
|
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.042969 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.071411 |
|
|||
|
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.042969 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.054769 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.071411 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9870
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195719
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041158
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.477299
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.477270 12.987176
|
|||
|
|
|||
|
Converged root to diff. 0.000029 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -197.723054404083996
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9872 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0921 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9079 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9587
|
|||
|
|
|||
|
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 | | -0.691369 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.691369 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.046965 |
|
|||
|
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.043033 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.071573 |
|
|||
|
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.043033 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.046965 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.071573 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9871
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196053
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039537
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.038322
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4510564965 12.2738716262
|
|||
|
2 0.4698267164 12.7846352917
|
|||
|
3 1.0207076627 27.7748683754
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -197.749267845384651
|
|||
|
@@ 5 2 -197.730497625481064
|
|||
|
@@ 5 3 -197.179616679181606
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2739 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8284 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3682 % / 0.8034 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1845
|
|||
|
|
|||
|
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 | | 0.697784 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.697784 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.024747 |
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.024852 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.030391 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.024852 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.030391 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.024747 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198825
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021648
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7846 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7277 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3248 % / 0.9475 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8091
|
|||
|
|
|||
|
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 | | 0.700024 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.700024 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.029751 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.030771 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.029751 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.030771 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9918
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198724
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022559
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.7749 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 33.3091 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2590 % / 66.4319 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7067
|
|||
|
|
|||
|
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 | | 0.564285 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.553241 |
|
|||
|
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.553241 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9647
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.115428
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.163329
|
|||
|
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= 1.020708
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.451012 12.272666
|
|||
|
2 0.469786 12.783535
|
|||
|
3 1.021971 27.809246
|
|||
|
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= 1.021971
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.451018 12.272836
|
|||
|
2 0.469793 12.783706
|
|||
|
3 1.021881 27.806787
|
|||
|
|
|||
|
Converged root to diff. 0.000090 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -197.178443705401037
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2728 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8307 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3674 % / 0.8018 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1936
|
|||
|
|
|||
|
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 | | 0.697793 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.697793 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.024703 |
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.024808 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.030345 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.024808 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.030345 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.024703 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198827
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021627
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7837 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7302 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3241 % / 0.9457 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8178
|
|||
|
|
|||
|
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 | | 0.700034 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.700034 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.029699 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.030726 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.029699 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.030726 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9918
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198726
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022537
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.8068 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 35.9709 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2721 % / 63.7570 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7495
|
|||
|
|
|||
|
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 | | 0.586833 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.541800 |
|
|||
|
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.541800 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9651
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.119951
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.160036
|
|||
|
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= 0.469793
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.449775 12.239009
|
|||
|
2 0.468644 12.752442
|
|||
|
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= 0.468644
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.449771 12.238903
|
|||
|
2 0.468640 12.752335
|
|||
|
|
|||
|
Converged root to diff. 0.000004 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -197.731684628212463
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2389 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8907 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3472 % / 0.7621 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4416
|
|||
|
|
|||
|
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 | | 0.698004 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.698004 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.023335 |
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.023475 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.029004 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.023475 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.029004 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.023335 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198888
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021065
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7523 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7953 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3069 % / 0.8978 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0559
|
|||
|
|
|||
|
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 | | 0.700268 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.700268 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.028252 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.029332 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.028252 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.029332 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198792
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021952
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.449771
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.449747 12.238251
|
|||
|
|
|||
|
Converged root to diff. 0.000024 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -197.750576884896361
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2383 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8923 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3467 % / 0.7610 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4488
|
|||
|
|
|||
|
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 | | 0.698010 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.698010 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.023305 |
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.023443 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.028970 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.023443 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.028970 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.023305 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198889
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021049
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.174138
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4356187775 11.8537899242
|
|||
|
2 0.5877980013 15.9947972522
|
|||
|
3 1.0164377238 27.6586774281
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -197.764705564346087
|
|||
|
@@ 6 2 -197.612526340532412
|
|||
|
@@ 6 3 -197.183886618057784
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8538 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8360 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1640 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7975
|
|||
|
|
|||
|
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 | | 0.957624 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.093846 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.074005 |
|
|||
|
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.048253 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9663
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195792
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040812
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9948 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4033 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5967 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5558
|
|||
|
|
|||
|
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 | | 0.954624 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.100280 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.082515 |
|
|||
|
| 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.045623 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9645
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195349
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042880
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.6587 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2129 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7871 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0462
|
|||
|
|
|||
|
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 | | -0.017487 |
|
|||
|
| 1 6 | 3 1 | 84 | | -0.015555 |
|
|||
|
| 1 6 | 4 1 | 85 | | 0.010365 |
|
|||
|
| 2 5 | 1 1 | 67 | | 0.012688 |
|
|||
|
| 4 7 | 1 1 | 109 | | -0.015555 |
|
|||
|
| 5 2 | 1 1 | 31 | | -0.032168 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.381999 |
|
|||
|
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.312553 |
|
|||
|
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.822754 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9605
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009228
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199787
|
|||
|
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= 1.016438
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.435256 11.843923
|
|||
|
2 0.587447 15.985250
|
|||
|
3 1.032887 28.106293
|
|||
|
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= 1.032887
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.435293 11.844915
|
|||
|
2 0.587482 15.986208
|
|||
|
3 1.031277 28.062486
|
|||
|
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= 1.031277
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.435288 11.844795
|
|||
|
2 0.587478 15.986080
|
|||
|
3 1.031427 28.066568
|
|||
|
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= 1.031427
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.435289 11.844806
|
|||
|
2 0.587478 15.986092
|
|||
|
3 1.031413 28.066188
|
|||
|
|
|||
|
Converged root to diff. 0.000014 for root 3 in 5 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -197.168910883267557
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8448 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9008 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0992 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8368
|
|||
|
|
|||
|
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 | | 0.957916 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.092528 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.072669 |
|
|||
|
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.047810 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9663
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195858
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040493
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9861 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4863 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5137 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5994
|
|||
|
|
|||
|
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 | | 0.955002 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.098889 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.081089 |
|
|||
|
| 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.045161 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9646
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195434
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042491
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.0662 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1657 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8343 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0407
|
|||
|
|
|||
|
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 | | -0.014189 |
|
|||
|
| 1 6 | 3 1 | 84 | | -0.015414 |
|
|||
|
| 1 6 | 4 1 | 85 | | 0.010160 |
|
|||
|
| 2 5 | 1 1 | 67 | | 0.015050 |
|
|||
|
| 4 7 | 1 1 | 109 | | -0.015414 |
|
|||
|
| 5 2 | 1 1 | 31 | | -0.024907 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.409600 |
|
|||
|
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.275965 |
|
|||
|
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.819256 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9575
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008142
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199834
|
|||
|
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= 0.587478
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.434511 11.823654
|
|||
|
2 0.586704 15.965020
|
|||
|
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= 0.586704
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.434510 11.823612
|
|||
|
2 0.586702 15.964973
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -197.613622347881829
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8236 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0593 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9407 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9372
|
|||
|
|
|||
|
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 | | 0.958632 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.089299 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.069445 |
|
|||
|
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.046679 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9664
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196020
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039703
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9650 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6875 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3125 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7104
|
|||
|
|
|||
|
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 | | 0.955919 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.095451 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.077607 |
|
|||
|
| 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.043978 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9648
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195640
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041533
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.434510
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.434306 11.818079
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.434306
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.434306 11.818069
|
|||
|
|
|||
|
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 -197.766018287510747
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8181 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1022 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8978 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9655
|
|||
|
|
|||
|
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 | | 0.958843 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.088422 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.068580 |
|
|||
|
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.046362 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9665
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196064
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039485
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.127702
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4206127612 11.4454554488
|
|||
|
2 0.5851083040 15.9216068642
|
|||
|
3 1.0053941859 27.3581674744
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -197.779711580661825
|
|||
|
@@ 6 2 -197.615216037881623
|
|||
|
@@ 6 3 -197.194930155988146
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4455 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7349 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3443 % / 0.9208 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8343
|
|||
|
|
|||
|
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 | | 0.975248 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.042721 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.030608 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.037691 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9774
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198731
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022495
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9216 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5282 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3994 % / 1.0724 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1820
|
|||
|
|
|||
|
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 | | 0.974566 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.047337 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.035435 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.041943 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198523
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024263
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.3582 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4884 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.4232 % / 96.0883 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0701
|
|||
|
|
|||
|
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 | | 0.015894 |
|
|||
|
| 1 6 | 2 1 | 83 | | -0.029958 |
|
|||
|
| 1 6 | 3 1 | 84 | | 0.033597 |
|
|||
|
| 4 7 | 1 1 | 109 | | 0.033597 |
|
|||
|
| 5 2 | 1 1 | 31 | | -0.035742 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.531468 |
|
|||
|
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | -0.747191 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9195
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013978
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199511
|
|||
|
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= 1.005394
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.420305 11.437081
|
|||
|
2 0.584812 15.913539
|
|||
|
3 1.016936 27.672224
|
|||
|
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= 1.016936
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.420330 11.437769
|
|||
|
2 0.584836 15.914205
|
|||
|
3 1.015895 27.643911
|
|||
|
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= 1.015895
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.420325 11.437637
|
|||
|
2 0.584831 15.914057
|
|||
|
3 1.015989 27.646464
|
|||
|
|
|||
|
Converged root to diff. -0.000094 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -197.184335468804733
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4376 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7510 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3398 % / 0.9092 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8917
|
|||
|
|
|||
|
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 | | 0.975318 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.042216 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.030108 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.037193 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9774
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198747
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022352
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9141 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5504 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3927 % / 1.0569 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2453
|
|||
|
|
|||
|
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 | | 0.974659 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.046792 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.034883 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.041395 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198545
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024080
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.6465 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5103 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.6034 % / 95.8862 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0716
|
|||
|
|
|||
|
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 | | 0.014761 |
|
|||
|
| 1 6 | 2 1 | 83 | | -0.028705 |
|
|||
|
| 1 6 | 3 1 | 84 | | 0.036045 |
|
|||
|
| 4 7 | 1 1 | 109 | | 0.036045 |
|
|||
|
| 5 2 | 1 1 | 31 | | -0.035182 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.523560 |
|
|||
|
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | -0.748355 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9160
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.014288
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199489
|
|||
|
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= 0.584831
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.419476 11.414522
|
|||
|
2 0.584005 15.891581
|
|||
|
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= 0.584005
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.419473 11.414445
|
|||
|
2 0.584002 15.891492
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -197.616322733163230
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4144 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8001 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3262 % / 0.8738 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0741
|
|||
|
|
|||
|
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 | | 0.975537 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.040691 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.028636 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.035680 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9775
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198796
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021908
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8915 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6177 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3730 % / 1.0093 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4464
|
|||
|
|
|||
|
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 | | 0.974943 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.045115 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.033225 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.039714 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9774
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198613
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023514
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.419473
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.419226 11.407722
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.419226
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.419225 11.407701
|
|||
|
|
|||
|
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 -197.781099034171376
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4077 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8150 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3220 % / 0.8630 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1317
|
|||
|
|
|||
|
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 | | 0.975610 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.040225 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.028190 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.035222 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9775
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198811
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021772
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.174138
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4356187775 11.8537899242
|
|||
|
2 0.5877980013 15.9947972522
|
|||
|
3 1.0164377238 27.6586774281
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -197.764705564346087
|
|||
|
@@ 7 2 -197.612526340532412
|
|||
|
@@ 7 3 -197.183886618057841
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8538 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8360 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1640 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7975
|
|||
|
|
|||
|
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 | | 0.957624 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.048253 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.093846 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.074005 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9663
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195792
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040812
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9948 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4033 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5967 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5558
|
|||
|
|
|||
|
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 | | 0.954624 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.082515 |
|
|||
|
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.100280 |
|
|||
|
| 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.045623 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9645
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195349
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042880
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.6587 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2129 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7871 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0462
|
|||
|
|
|||
|
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 | | -0.017487 |
|
|||
|
| 1 7 | 3 1 | 92 | | 0.015555 |
|
|||
|
| 1 7 | 4 1 | 93 | | 0.010365 |
|
|||
|
| 3 5 | 1 1 | 67 | | 0.012688 |
|
|||
|
| 4 6 | 1 1 | 82 | | -0.015555 |
|
|||
|
| 5 3 | 1 1 | 39 | | -0.032168 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.312553 |
|
|||
|
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.381999 |
|
|||
|
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | -0.822754 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9605
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009228
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199787
|
|||
|
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= 1.016438
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.435256 11.843923
|
|||
|
2 0.587447 15.985250
|
|||
|
3 1.032887 28.106293
|
|||
|
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= 1.032887
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.435293 11.844915
|
|||
|
2 0.587482 15.986208
|
|||
|
3 1.031277 28.062486
|
|||
|
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= 1.031277
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.435288 11.844795
|
|||
|
2 0.587478 15.986080
|
|||
|
3 1.031427 28.066568
|
|||
|
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= 1.031427
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.435289 11.844806
|
|||
|
2 0.587478 15.986092
|
|||
|
3 1.031413 28.066188
|
|||
|
|
|||
|
Converged root to diff. 0.000014 for root 3 in 5 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -197.168910883267642
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8448 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9008 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0992 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8368
|
|||
|
|
|||
|
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 | | 0.957916 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.047810 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.092528 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.072669 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9663
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195858
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040493
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9861 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4863 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5137 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5994
|
|||
|
|
|||
|
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 | | 0.955002 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.081089 |
|
|||
|
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.098889 |
|
|||
|
| 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.045161 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9646
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195434
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042491
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.0662 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1657 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8343 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0407
|
|||
|
|
|||
|
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 | | -0.014189 |
|
|||
|
| 1 7 | 3 1 | 92 | | 0.015414 |
|
|||
|
| 1 7 | 4 1 | 93 | | 0.010160 |
|
|||
|
| 3 5 | 1 1 | 67 | | 0.015050 |
|
|||
|
| 4 6 | 1 1 | 82 | | -0.015414 |
|
|||
|
| 5 3 | 1 1 | 39 | | -0.024907 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.275965 |
|
|||
|
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.409600 |
|
|||
|
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | -0.819256 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9575
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008142
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199834
|
|||
|
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= 0.587478
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.434511 11.823654
|
|||
|
2 0.586704 15.965020
|
|||
|
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= 0.586704
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.434510 11.823612
|
|||
|
2 0.586702 15.964973
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -197.613622347881829
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8236 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0593 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9407 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9372
|
|||
|
|
|||
|
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 | | 0.958632 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.046679 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.089299 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.069445 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9664
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196020
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039703
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9650 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6875 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3125 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7104
|
|||
|
|
|||
|
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 | | 0.955919 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.077607 |
|
|||
|
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.095451 |
|
|||
|
| 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.043978 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9648
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195640
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041533
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.434510
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.434306 11.818079
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.434306
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.434306 11.818069
|
|||
|
|
|||
|
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 -197.766018287510747
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8181 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1022 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8978 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9655
|
|||
|
|
|||
|
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 | | 0.958843 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.046362 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.088422 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.068580 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9665
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196064
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039485
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.127702
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4206127612 11.4454554488
|
|||
|
2 0.5851083040 15.9216068642
|
|||
|
3 1.0053941859 27.3581674744
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -197.779711580661825
|
|||
|
@@ 7 2 -197.615216037881623
|
|||
|
@@ 7 3 -197.194930155988118
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4455 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7349 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3443 % / 0.9208 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8343
|
|||
|
|
|||
|
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 | | 0.975248 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.030608 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.042721 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.037691 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9774
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198731
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022495
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9216 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5282 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3994 % / 1.0724 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1820
|
|||
|
|
|||
|
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 | | 0.974566 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.035435 |
|
|||
|
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.041943 |
|
|||
|
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.047337 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198523
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024263
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.3582 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4884 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.4232 % / 96.0883 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0701
|
|||
|
|
|||
|
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 | | 0.015894 |
|
|||
|
| 1 7 | 2 1 | 91 | | -0.029958 |
|
|||
|
| 1 7 | 3 1 | 92 | | -0.033597 |
|
|||
|
| 4 6 | 1 1 | 82 | | 0.033597 |
|
|||
|
| 5 3 | 1 1 | 39 | | -0.035742 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.531468 |
|
|||
|
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | -0.747191 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9195
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013978
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199511
|
|||
|
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= 1.005394
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.420305 11.437081
|
|||
|
2 0.584812 15.913539
|
|||
|
3 1.016936 27.672224
|
|||
|
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= 1.016936
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.420330 11.437769
|
|||
|
2 0.584836 15.914205
|
|||
|
3 1.015895 27.643911
|
|||
|
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= 1.015895
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.420325 11.437637
|
|||
|
2 0.584831 15.914057
|
|||
|
3 1.015989 27.646464
|
|||
|
|
|||
|
Converged root to diff. -0.000094 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -197.184335468804676
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4376 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7510 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3398 % / 0.9092 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8917
|
|||
|
|
|||
|
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 | | 0.975318 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.030108 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.042216 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.037193 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9774
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198747
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022352
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9141 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5504 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3927 % / 1.0569 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2453
|
|||
|
|
|||
|
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 | | 0.974659 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.034883 |
|
|||
|
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.041395 |
|
|||
|
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.046792 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198545
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024080
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.6465 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5103 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.6034 % / 95.8862 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0716
|
|||
|
|
|||
|
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 | | 0.014761 |
|
|||
|
| 1 7 | 2 1 | 91 | | -0.028705 |
|
|||
|
| 1 7 | 3 1 | 92 | | -0.036045 |
|
|||
|
| 4 6 | 1 1 | 82 | | 0.036045 |
|
|||
|
| 5 3 | 1 1 | 39 | | -0.035182 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.523560 |
|
|||
|
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | -0.748355 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9160
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.014288
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199489
|
|||
|
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= 0.584831
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.419476 11.414522
|
|||
|
2 0.584005 15.891581
|
|||
|
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= 0.584005
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.419473 11.414445
|
|||
|
2 0.584002 15.891492
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -197.616322733163230
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4144 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8001 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3262 % / 0.8738 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0741
|
|||
|
|
|||
|
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 | | 0.975537 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.028636 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.040691 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.035680 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9775
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198796
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021908
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8915 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6177 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3730 % / 1.0093 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4464
|
|||
|
|
|||
|
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 | | 0.974943 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.033225 |
|
|||
|
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.039714 |
|
|||
|
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.045115 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9774
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198613
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023514
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.419473
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.419226 11.407722
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.419226
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.419225 11.407701
|
|||
|
|
|||
|
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 -197.781099034171376
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4077 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8150 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3220 % / 0.8630 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1317
|
|||
|
|
|||
|
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 | | 0.975610 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.028190 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.040225 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.035222 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9775
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198811
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021772
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.269941
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4789177716 13.0320154876
|
|||
|
2 0.4839752836 13.1696373894
|
|||
|
3 0.9335781973 25.4039550159
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.721406570282937
|
|||
|
@@ 8 2 -197.716349058294753
|
|||
|
@@ 8 3 -197.266746144601683
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0320 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7752 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2248 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7613
|
|||
|
|
|||
|
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 | | 0.690222 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.690222 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.067723 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.059898 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.067723 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.059898 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195730
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041108
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.1696 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9183 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0817 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8476
|
|||
|
|
|||
|
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 | | 0.690638 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.690638 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.067832 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.057791 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.067832 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.057791 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195876
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040406
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.4040 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0078 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9922 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0088
|
|||
|
|
|||
|
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 | | -0.005379 |
|
|||
|
| 2 7 | 3 1 | 72 | | -0.002284 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.005379 |
|
|||
|
| 3 6 | 3 1 | 57 | | 0.002284 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.688152 |
|
|||
|
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.688152 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9732
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199992
|
|||
|
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= 0.933578
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.478071 13.008963
|
|||
|
2 0.483098 13.145778
|
|||
|
3 0.970693 26.413901
|
|||
|
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= 0.970693
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.478153 13.011194
|
|||
|
2 0.483183 13.148082
|
|||
|
3 0.967092 26.315922
|
|||
|
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= 0.967092
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.478143 13.010923
|
|||
|
2 0.483173 13.147798
|
|||
|
3 0.967446 26.325557
|
|||
|
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= 0.967446
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.478144 13.010949
|
|||
|
2 0.483174 13.147826
|
|||
|
3 0.967412 26.324614
|
|||
|
|
|||
|
Converged root to diff. 0.000035 for root 3 in 5 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -197.232912544380326
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0109 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9215 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0785 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8496
|
|||
|
|
|||
|
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 | | 0.690751 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.690751 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.065619 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.057784 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.065619 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.057784 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195879
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040391
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.1478 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0622 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9378 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9391
|
|||
|
|
|||
|
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 | | 0.691157 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.691157 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.065720 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.055667 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.065720 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.055667 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196023
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039688
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.3246 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0056 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9944 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0075
|
|||
|
|
|||
|
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 | | -0.004098 |
|
|||
|
| 2 7 | 3 1 | 72 | | -0.002346 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.004098 |
|
|||
|
| 3 6 | 3 1 | 57 | | 0.002346 |
|
|||
|
| 6 3 | 1 1 | 32 | | -0.002035 |
|
|||
|
| 7 2 | 1 1 | 17 | | 0.002035 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.686395 |
|
|||
|
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.686395 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9707
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199994
|
|||
|
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= 0.483174
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.477275 12.987323
|
|||
|
2 0.482273 13.123320
|
|||
|
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= 0.482273
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.477274 12.987274
|
|||
|
2 0.482271 13.123269
|
|||
|
|
|||
|
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 -197.718053072374687
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9873 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0907 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9093 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9579
|
|||
|
|
|||
|
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 | | 0.691364 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.691364 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.063190 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.055364 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.063190 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.055364 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9849
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196052
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039544
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.1233 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2286 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7714 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0513
|
|||
|
|
|||
|
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 | | 0.691760 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.691760 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.063268 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.053238 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.063268 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.053238 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196192
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038840
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.477274
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.477264 12.987002
|
|||
|
|
|||
|
Converged root to diff. 0.000010 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -197.723060767860915
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9870 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0907 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9093 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9579
|
|||
|
|
|||
|
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 | | 0.691364 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.691364 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.063190 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.055364 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.063190 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.055364 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9849
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196052
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039544
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.261648
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4704842345 12.8025272686
|
|||
|
2 0.4855084428 13.2113567754
|
|||
|
3 0.9613313156 26.1591557807
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.729840107410922
|
|||
|
@@ 8 2 -197.714815899023392
|
|||
|
@@ 8 3 -197.238993026309174
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8025 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6899 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3350 % / 0.9751 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6794
|
|||
|
|
|||
|
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 | | 0.699889 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.699889 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.032681 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.029471 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.032681 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.029471 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9917
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198686
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022892
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2114 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6077 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3587 % / 1.0336 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4156
|
|||
|
|
|||
|
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 | | 0.700306 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.700306 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.032840 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.030577 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.032840 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.030577 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9924
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198603
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023599
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.1592 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0029 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0401 % / 99.9570 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0054
|
|||
|
|
|||
|
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 | | -0.001638 |
|
|||
|
| 2 7 | 3 1 | 72 | | -0.001577 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.001638 |
|
|||
|
| 3 6 | 3 1 | 57 | | -0.001577 |
|
|||
|
| 6 3 | 1 1 | 32 | | -0.002900 |
|
|||
|
| 7 2 | 1 1 | 17 | | -0.002900 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.684738 |
|
|||
|
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.684738 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9684
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001076
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199997
|
|||
|
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= 0.961331
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.469629 12.779255
|
|||
|
2 0.484710 13.189620
|
|||
|
3 0.989951 26.937935
|
|||
|
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= 0.989951
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.469703 12.781268
|
|||
|
2 0.484779 13.191498
|
|||
|
3 0.987515 26.871645
|
|||
|
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= 0.987515
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.469691 12.780946
|
|||
|
2 0.484767 13.191174
|
|||
|
3 0.987724 26.877345
|
|||
|
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= 0.987724
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.469692 12.780973
|
|||
|
2 0.484768 13.191202
|
|||
|
3 0.987706 26.876855
|
|||
|
|
|||
|
Converged root to diff. 0.000018 for root 3 in 5 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -197.212618054745377
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7810 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7349 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3229 % / 0.9422 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8343
|
|||
|
|
|||
|
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 | | 0.700050 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.700050 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.031718 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.028491 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.031718 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.028491 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9919
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198731
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022495
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.1912 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6560 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3456 % / 0.9984 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5677
|
|||
|
|
|||
|
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 | | 0.700479 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.700479 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.031844 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.029572 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.031844 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.029572 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9925
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198651
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023186
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.8769 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0029 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0436 % / 99.9535 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0054
|
|||
|
|
|||
|
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 | | -0.001092 |
|
|||
|
| 2 7 | 3 1 | 72 | | -0.001617 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.001092 |
|
|||
|
| 3 6 | 3 1 | 57 | | -0.001617 |
|
|||
|
| 6 3 | 1 1 | 32 | | -0.003154 |
|
|||
|
| 7 2 | 1 1 | 17 | | -0.003154 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.683241 |
|
|||
|
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.683241 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9663
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001083
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199997
|
|||
|
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= 0.484768
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.468668 12.753118
|
|||
|
2 0.483813 13.165229
|
|||
|
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= 0.483813
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.468665 12.753028
|
|||
|
2 0.483810 13.165139
|
|||
|
|
|||
|
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 -197.716514389182834
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7530 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7939 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3073 % / 0.8988 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0506
|
|||
|
|
|||
|
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 | | 0.700263 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.700263 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.030441 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.027205 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.030441 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.027205 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198790
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021964
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.1651 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7195 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3286 % / 0.9519 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7803
|
|||
|
|
|||
|
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 | | 0.700708 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.700708 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.030532 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.028254 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.030532 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.028254 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9927
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198715
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022632
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.468665
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.468647 12.752546
|
|||
|
|
|||
|
Converged root to diff. 0.000018 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -197.731676897684082
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7525 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7954 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3068 % / 0.8978 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0561
|
|||
|
|
|||
|
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 | | 0.700268 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.700268 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.030413 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.027177 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.030413 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.027177 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198792
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021951
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -197.6589729126
|
|||
|
Total MP2 energy: -198.1856180822
|
|||
|
Total CC2 energy: -198.1875539472
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.7029380 | 19.12792 | 154277.068 | 97.49 |
|
|||
|
| ^1Ag | 2 | 0.7810160 | 21.25253 | 171413.194 | 96.50 |
|
|||
|
| ^1Ag | 3 | 1.1014062 | 29.97079 | 241730.726 | 96.33 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.6670847 | 18.15230 | 146408.173 | 99.17 |
|
|||
|
| ^3Ag | 2 | 0.6876186 | 18.71105 | 150914.833 | 99.06 |
|
|||
|
| ^3Ag | 3 | 1.0376008 | 28.23455 | 227727.043 | 98.86 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.4279409 | 11.64486 | 93922.160 | 96.28 |
|
|||
|
| ^1B3u | 2 | 1.0120923 | 27.54043 | 222128.577 | 96.68 |
|
|||
|
| ^1B3u | 3 | 1.1126597 | 30.27701 | 244200.583 | 96.27 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.4152331 | 11.29907 | 91133.129 | 98.75 |
|
|||
|
| ^3B3u | 2 | 0.9861433 | 26.83432 | 216433.432 | 99.00 |
|
|||
|
| ^3B3u | 3 | 1.1029681 | 30.01329 | 242073.525 | 98.74 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.4279409 | 11.64486 | 93922.160 | 96.28 |
|
|||
|
| ^1B2u | 2 | 1.0120923 | 27.54043 | 222128.577 | 96.68 |
|
|||
|
| ^1B2u | 3 | 1.1126597 | 30.27701 | 244200.583 | 96.27 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.4152331 | 11.29907 | 91133.129 | 98.75 |
|
|||
|
| ^3B2u | 2 | 0.9861433 | 26.83432 | 216433.432 | 99.00 |
|
|||
|
| ^3B2u | 3 | 1.1029681 | 30.01329 | 242073.525 | 98.74 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.7019324 | 19.10055 | 154056.362 | 97.08 |
|
|||
|
| ^1B1g | 2 | 0.7029380 | 19.12792 | 154277.050 | 96.84 |
|
|||
|
| ^1B1g | 3 | 1.2411803 | 33.77423 | 272407.590 | 94.55 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.6876188 | 18.71106 | 150914.890 | 99.06 |
|
|||
|
| ^3B1g | 2 | 0.7021165 | 19.10556 | 154096.755 | 98.96 |
|
|||
|
| ^3B1g | 3 | 1.2336577 | 33.56953 | 270756.557 | 98.23 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.4702610 | 12.79645 | 103210.369 | 96.90 |
|
|||
|
| ^1B1u | 2 | 0.4909183 | 13.35857 | 107744.120 | 96.60 |
|
|||
|
| ^1B1u | 3 | 1.0531541 | 28.65778 | 231140.596 | 95.79 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.4428488 | 12.05053 | 97194.077 | 99.05 |
|
|||
|
| ^3B1u | 2 | 0.4612516 | 12.55129 | 101233.028 | 98.97 |
|
|||
|
| ^3B1u | 3 | 1.0294336 | 28.01231 | 225934.554 | 98.63 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.4284708 | 11.65928 | 94038.478 | 96.94 |
|
|||
|
| ^1B2g | 2 | 0.5782206 | 15.73418 | 126904.749 | 96.56 |
|
|||
|
| ^1B2g | 3 | 1.1748093 | 31.96819 | 257840.825 | 97.26 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.4131085 | 11.24125 | 90666.835 | 99.00 |
|
|||
|
| ^3B2g | 2 | 0.5754580 | 15.65901 | 126298.434 | 98.83 |
|
|||
|
| ^3B2g | 3 | 1.1299038 | 30.74625 | 247985.209 | 99.30 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.4284708 | 11.65928 | 94038.478 | 96.94 |
|
|||
|
| ^1B3g | 2 | 0.5782206 | 15.73418 | 126904.749 | 96.56 |
|
|||
|
| ^1B3g | 3 | 1.1748093 | 31.96819 | 257840.825 | 97.26 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.4131085 | 11.24125 | 90666.835 | 99.00 |
|
|||
|
| ^3B3g | 2 | 0.5754580 | 15.65901 | 126298.434 | 98.83 |
|
|||
|
| ^3B3g | 3 | 1.1299038 | 30.74625 | 247985.209 | 99.30 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.4702624 | 12.79649 | 103210.655 | 96.90 |
|
|||
|
| ^1Au | 2 | 0.4748677 | 12.92181 | 104221.409 | 96.98 |
|
|||
|
| ^1Au | 3 | 1.4748741 | 40.13337 | 323697.457 | 94.51 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.4612515 | 12.55129 | 101232.999 | 98.97 |
|
|||
|
| ^3Au | 2 | 0.4762592 | 12.95967 | 104526.801 | 98.91 |
|
|||
|
| ^3Au | 3 | 1.4668898 | 39.91610 | 321945.090 | 98.21 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -197.4846158982
|
|||
|
2 ^1Ag -197.4065379633
|
|||
|
3 ^1Ag -197.0861477068
|
|||
|
1 ^3Ag -197.5204692190
|
|||
|
2 ^3Ag -197.4999353653
|
|||
|
3 ^3Ag -197.1499531823
|
|||
|
1 ^1B3u -197.7596130932
|
|||
|
2 ^1B3u -197.1754616739
|
|||
|
3 ^1B3u -197.0748942105
|
|||
|
1 ^3B3u -197.7723208555
|
|||
|
2 ^3B3u -197.2014106638
|
|||
|
3 ^3B3u -197.0845858023
|
|||
|
1 ^1B2u -197.7596130932
|
|||
|
2 ^1B2u -197.1754616739
|
|||
|
3 ^1B2u -197.0748942105
|
|||
|
1 ^3B2u -197.7723208555
|
|||
|
2 ^3B2u -197.2014106638
|
|||
|
3 ^3B2u -197.0845858023
|
|||
|
1 ^1B1g -197.4856215059
|
|||
|
2 ^1B1g -197.4846159809
|
|||
|
3 ^1B1g -196.9463736295
|
|||
|
1 ^3B1g -197.4999351083
|
|||
|
2 ^3B1g -197.4854374618
|
|||
|
3 ^3B1g -196.9538962901
|
|||
|
1 ^1B1u -197.7172929002
|
|||
|
2 ^1B1u -197.6966356122
|
|||
|
3 ^1B1u -197.1343998900
|
|||
|
1 ^3B1u -197.7447051453
|
|||
|
2 ^3B1u -197.7263023304
|
|||
|
3 ^3B1u -197.1581203627
|
|||
|
1 ^1B2g -197.7590831093
|
|||
|
2 ^1B2g -197.6093333612
|
|||
|
3 ^1B2g -197.0127446957
|
|||
|
1 ^3B2g -197.7744454484
|
|||
|
2 ^3B2g -197.6120959346
|
|||
|
3 ^3B2g -197.0576501862
|
|||
|
1 ^1B3g -197.7590831093
|
|||
|
2 ^1B3g -197.6093333612
|
|||
|
3 ^1B3g -197.0127446957
|
|||
|
1 ^3B3g -197.7744454484
|
|||
|
2 ^3B3g -197.6120959346
|
|||
|
3 ^3B3g -197.0576501862
|
|||
|
1 ^1Au -197.7172915952
|
|||
|
2 ^1Au -197.7126862610
|
|||
|
3 ^1Au -196.7126798004
|
|||
|
1 ^3Au -197.7263024586
|
|||
|
2 ^3Au -197.7112947952
|
|||
|
3 ^3Au -196.7206641722
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -197.6589729126
|
|||
|
Total RSTAR energy: -198.1875539472
|
|||
|
Total CCSD energy: -198.1883157147
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.7065989 | 19.22753 | 155080.534 | 97.46 |
|
|||
|
| ^1Ag | 2 | 0.7956869 | 21.65174 | 174633.088 | 96.98 |
|
|||
|
| ^1Ag | 3 | 1.1090349 | 30.17837 | 243405.017 | 95.48 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.6696991 | 18.22344 | 146981.965 | 99.25 |
|
|||
|
| ^3Ag | 2 | 0.6911530 | 18.80723 | 151690.555 | 99.13 |
|
|||
|
| ^3Ag | 3 | 1.0415273 | 28.34140 | 228588.810 | 98.93 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.4387245 | 11.93830 | 96288.905 | 96.68 |
|
|||
|
| ^1B3u | 2 | 1.0177393 | 27.69410 | 223367.961 | 96.57 |
|
|||
|
| ^1B3u | 3 | 1.1182576 | 30.42934 | 245429.167 | 95.92 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.4250482 | 11.56615 | 93287.292 | 98.96 |
|
|||
|
| ^3B3u | 2 | 0.9906438 | 26.95679 | 217421.184 | 99.07 |
|
|||
|
| ^3B3u | 3 | 1.1077356 | 30.14302 | 243119.855 | 98.75 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.4387245 | 11.93830 | 96288.905 | 96.68 |
|
|||
|
| ^1B2u | 2 | 1.0177393 | 27.69410 | 223367.961 | 96.57 |
|
|||
|
| ^1B2u | 3 | 1.1182576 | 30.42934 | 245429.167 | 95.92 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.4250482 | 11.56615 | 93287.292 | 98.96 |
|
|||
|
| ^3B2u | 2 | 0.9906438 | 26.95679 | 217421.184 | 99.07 |
|
|||
|
| ^3B2u | 3 | 1.1077356 | 30.14302 | 243119.855 | 98.75 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.7059048 | 19.20865 | 154928.194 | 97.10 |
|
|||
|
| ^1B1g | 2 | 0.7065996 | 19.22755 | 155080.694 | 96.80 |
|
|||
|
| ^1B1g | 3 | 1.2122332 | 32.98654 | 266054.443 | 10.24 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.6911551 | 18.80729 | 151691.006 | 99.13 |
|
|||
|
| ^3B1g | 2 | 0.7057798 | 19.20524 | 154900.751 | 99.04 |
|
|||
|
| ^3B1g | 3 | 1.2374434 | 33.67255 | 271587.434 | 97.17 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.4754957 | 12.93890 | 104359.244 | 96.97 |
|
|||
|
| ^1B1u | 2 | 0.4982561 | 13.55824 | 109354.583 | 96.77 |
|
|||
|
| ^1B1u | 3 | 1.0652053 | 28.98571 | 233785.540 | 95.82 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.4467927 | 12.15785 | 98059.655 | 99.15 |
|
|||
|
| ^3B1u | 2 | 0.4662638 | 12.68768 | 102333.069 | 99.08 |
|
|||
|
| ^3B1u | 3 | 1.0383221 | 28.25418 | 227885.361 | 98.81 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.4332827 | 11.79022 | 95094.558 | 96.95 |
|
|||
|
| ^1B2g | 2 | 0.5853632 | 15.92854 | 128472.362 | 96.76 |
|
|||
|
| ^1B2g | 3 | 1.1741384 | 31.94993 | 257693.594 | 96.54 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.4174494 | 11.35938 | 91619.546 | 99.08 |
|
|||
|
| ^3B2g | 2 | 0.5820178 | 15.83751 | 127738.130 | 98.98 |
|
|||
|
| ^3B2g | 3 | 1.1277020 | 30.68633 | 247501.986 | 99.23 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.4332827 | 11.79022 | 95094.558 | 96.95 |
|
|||
|
| ^1B3g | 2 | 0.5853632 | 15.92854 | 128472.362 | 96.76 |
|
|||
|
| ^1B3g | 3 | 1.1741384 | 31.94993 | 257693.594 | 96.54 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.4174494 | 11.35938 | 91619.546 | 99.08 |
|
|||
|
| ^3B3g | 2 | 0.5820178 | 15.83751 | 127738.130 | 98.98 |
|
|||
|
| ^3B3g | 3 | 1.1277020 | 30.68633 | 247501.986 | 99.23 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.4754959 | 12.93890 | 104359.293 | 96.97 |
|
|||
|
| ^1Au | 2 | 0.4803571 | 13.07118 | 105426.189 | 97.09 |
|
|||
|
| ^1Au | 3 | 1.2699411 | 34.55686 | 278719.858 | 0.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.4662673 | 12.68778 | 102333.832 | 99.08 |
|
|||
|
| ^3Au | 2 | 0.4817723 | 13.10969 | 105736.806 | 99.03 |
|
|||
|
| ^3Au | 3 | 1.2616481 | 34.33119 | 276899.739 | 0.02 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -197.4817168031
|
|||
|
2 ^1Ag -197.3926288128
|
|||
|
3 ^1Ag -197.0792808425
|
|||
|
1 ^3Ag -197.5186166018
|
|||
|
2 ^3Ag -197.4971626833
|
|||
|
3 ^3Ag -197.1467884517
|
|||
|
1 ^1B3u -197.7495911773
|
|||
|
2 ^1B3u -197.1705763918
|
|||
|
3 ^1B3u -197.0700581386
|
|||
|
1 ^3B3u -197.7632675335
|
|||
|
2 ^3B3u -197.1976719020
|
|||
|
3 ^3B3u -197.0805801385
|
|||
|
1 ^1B2u -197.7495911773
|
|||
|
2 ^1B2u -197.1705763918
|
|||
|
3 ^1B2u -197.0700581386
|
|||
|
1 ^3B2u -197.7632675335
|
|||
|
2 ^3B2u -197.1976719020
|
|||
|
3 ^3B2u -197.0805801385
|
|||
|
1 ^1B1g -197.4824109177
|
|||
|
2 ^1B1g -197.4817160743
|
|||
|
3 ^1B1g -196.9760824676
|
|||
|
1 ^3B1g -197.4971606321
|
|||
|
2 ^3B1g -197.4825359544
|
|||
|
3 ^3B1g -196.9508723035
|
|||
|
1 ^1B1u -197.7128200064
|
|||
|
2 ^1B1u -197.6900595690
|
|||
|
3 ^1B1u -197.1231104080
|
|||
|
1 ^3B1u -197.7415230472
|
|||
|
2 ^3B1u -197.7220519407
|
|||
|
3 ^3B1u -197.1499936027
|
|||
|
1 ^1B2g -197.7550330250
|
|||
|
2 ^1B2g -197.6029525557
|
|||
|
3 ^1B2g -197.0141772986
|
|||
|
1 ^3B2g -197.7708663414
|
|||
|
2 ^3B2g -197.6062979630
|
|||
|
3 ^3B2g -197.0606136797
|
|||
|
1 ^1B3g -197.7550330250
|
|||
|
2 ^1B3g -197.6029525557
|
|||
|
3 ^1B3g -197.0141772986
|
|||
|
1 ^3B3g -197.7708663414
|
|||
|
2 ^3B3g -197.6062979630
|
|||
|
3 ^3B3g -197.0606136797
|
|||
|
1 ^1Au -197.7128197824
|
|||
|
2 ^1Au -197.7079586506
|
|||
|
3 ^1Au -196.9183745886
|
|||
|
1 ^3Au -197.7220484644
|
|||
|
2 ^3Au -197.7065433728
|
|||
|
3 ^3Au -196.9266676586
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -197.6589729126
|
|||
|
Total RSTAR energy: -198.1883157147
|
|||
|
Total CC3 energy: -198.2003243419
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.7080416 | 19.26679 | 155397.165 | 96.83 |
|
|||
|
| ^1Ag | 2 | 0.7956031 | 21.64946 | 174614.700 | 95.81 |
|
|||
|
| ^1Ag | 3 | 1.0022143 | 27.27164 | 219960.619 | 3.35 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.6729566 | 18.31208 | 147696.897 | 99.06 |
|
|||
|
| ^3Ag | 2 | 0.6935193 | 18.87162 | 152209.893 | 98.89 |
|
|||
|
| ^3Ag | 3 | 1.0417939 | 28.34865 | 228647.322 | 97.62 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.4400761 | 11.97508 | 96585.549 | 95.54 |
|
|||
|
| ^1B3u | 2 | 0.9856660 | 26.82134 | 216328.684 | 0.91 |
|
|||
|
| ^1B3u | 3 | 1.0169754 | 27.67331 | 223200.290 | 93.52 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.4271722 | 11.62395 | 93753.451 | 98.58 |
|
|||
|
| ^3B3u | 2 | 0.9684706 | 26.35343 | 212554.730 | 0.74 |
|
|||
|
| ^3B3u | 3 | 0.9902310 | 26.94556 | 217330.576 | 95.10 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.4400761 | 11.97508 | 96585.549 | 95.54 |
|
|||
|
| ^1B2u | 2 | 0.9856660 | 26.82134 | 216328.684 | 0.91 |
|
|||
|
| ^1B2u | 3 | 1.0169754 | 27.67331 | 223200.290 | 93.52 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.4271722 | 11.62395 | 93753.451 | 98.58 |
|
|||
|
| ^3B2u | 2 | 0.9684706 | 26.35343 | 212554.730 | 0.74 |
|
|||
|
| ^3B2u | 3 | 0.9902310 | 26.94556 | 217330.576 | 95.10 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.7077746 | 19.25953 | 155338.558 | 96.26 |
|
|||
|
| ^1B1g | 2 | 0.7080407 | 19.26677 | 155396.976 | 95.90 |
|
|||
|
| ^1B1g | 3 | 0.9679600 | 26.33953 | 212442.654 | 0.13 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.6935236 | 18.87174 | 152210.837 | 98.89 |
|
|||
|
| ^3B1g | 2 | 0.7077052 | 19.25764 | 155323.326 | 98.77 |
|
|||
|
| ^3B1g | 3 | 0.9219622 | 25.08787 | 202347.315 | 0.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.4772699 | 12.98718 | 104748.643 | 96.09 |
|
|||
|
| ^1B1u | 2 | 0.4995882 | 13.59449 | 109646.929 | 95.76 |
|
|||
|
| ^1B1u | 3 | 1.0428049 | 28.37616 | 228869.210 | 20.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.4497475 | 12.23825 | 98708.156 | 98.89 |
|
|||
|
| ^3B1u | 2 | 0.4686397 | 12.75234 | 102854.527 | 98.80 |
|
|||
|
| ^3B1u | 3 | 1.0218806 | 27.80679 | 224276.874 | 35.97 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.4343061 | 11.81807 | 95319.160 | 96.10 |
|
|||
|
| ^1B2g | 2 | 0.5867020 | 15.96497 | 128766.203 | 95.69 |
|
|||
|
| ^1B2g | 3 | 1.0314135 | 28.06619 | 226369.087 | 0.17 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.4192253 | 11.40770 | 92009.319 | 98.81 |
|
|||
|
| ^3B2g | 2 | 0.5840016 | 15.89149 | 128173.537 | 98.62 |
|
|||
|
| ^3B2g | 3 | 1.0159889 | 27.64646 | 222983.781 | 0.51 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.4343061 | 11.81807 | 95319.160 | 96.10 |
|
|||
|
| ^1B3g | 2 | 0.5867020 | 15.96497 | 128766.203 | 95.69 |
|
|||
|
| ^1B3g | 3 | 1.0314135 | 28.06619 | 226369.087 | 0.17 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.4192253 | 11.40770 | 92009.319 | 98.81 |
|
|||
|
| ^3B3g | 2 | 0.5840016 | 15.89149 | 128173.537 | 98.62 |
|
|||
|
| ^3B3g | 3 | 1.0159889 | 27.64646 | 222983.781 | 0.51 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.4772636 | 12.98700 | 104747.246 | 96.09 |
|
|||
|
| ^1Au | 2 | 0.4822713 | 13.12327 | 105846.308 | 96.23 |
|
|||
|
| ^1Au | 3 | 0.9674118 | 26.32461 | 212322.346 | 0.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.4686474 | 12.75255 | 102856.224 | 98.80 |
|
|||
|
| ^3Au | 2 | 0.4838100 | 13.16514 | 106184.010 | 98.72 |
|
|||
|
| ^3Au | 3 | 0.9877063 | 26.87686 | 216776.471 | 0.00 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -197.4922827536
|
|||
|
2 ^1Ag -197.4047212216
|
|||
|
3 ^1Ag -197.1981100116
|
|||
|
1 ^3Ag -197.5273677590
|
|||
|
2 ^3Ag -197.5068050348
|
|||
|
3 ^3Ag -197.1585304768
|
|||
|
1 ^1B3u -197.7602481944
|
|||
|
2 ^1B3u -197.2146583229
|
|||
|
3 ^1B3u -197.1833489844
|
|||
|
1 ^3B3u -197.7731521836
|
|||
|
2 ^3B3u -197.2318537254
|
|||
|
3 ^3B3u -197.2100933669
|
|||
|
1 ^1B2u -197.7602481944
|
|||
|
2 ^1B2u -197.2146583229
|
|||
|
3 ^1B2u -197.1833489844
|
|||
|
1 ^3B2u -197.7731521836
|
|||
|
2 ^3B2u -197.2318537254
|
|||
|
3 ^3B2u -197.2100933669
|
|||
|
1 ^1B1g -197.4925497881
|
|||
|
2 ^1B1g -197.4922836161
|
|||
|
3 ^1B1g -197.2323643800
|
|||
|
1 ^3B1g -197.5068007344
|
|||
|
2 ^3B1g -197.4926191882
|
|||
|
3 ^3B1g -197.2783621286
|
|||
|
1 ^1B1u -197.7230544041
|
|||
|
2 ^1B1u -197.7007361671
|
|||
|
3 ^1B1u -197.1575194824
|
|||
|
1 ^3B1u -197.7505768849
|
|||
|
2 ^3B1u -197.7316846282
|
|||
|
3 ^3B1u -197.1784437054
|
|||
|
1 ^1B2g -197.7660182875
|
|||
|
2 ^1B2g -197.6136223479
|
|||
|
3 ^1B2g -197.1689108833
|
|||
|
1 ^3B2g -197.7810990342
|
|||
|
2 ^3B2g -197.6163227332
|
|||
|
3 ^3B2g -197.1843354688
|
|||
|
1 ^1B3g -197.7660182875
|
|||
|
2 ^1B3g -197.6136223479
|
|||
|
3 ^1B3g -197.1689108833
|
|||
|
1 ^3B3g -197.7810990342
|
|||
|
2 ^3B3g -197.6163227332
|
|||
|
3 ^3B3g -197.1843354688
|
|||
|
1 ^1Au -197.7230607679
|
|||
|
2 ^1Au -197.7180530724
|
|||
|
3 ^1Au -197.2329125444
|
|||
|
1 ^3Au -197.7316768977
|
|||
|
2 ^3Au -197.7165143892
|
|||
|
3 ^3Au -197.2126180547
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 144955.983 36368.784
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 23 06:10:45 2020
|
|||
|
Host name : nazare092.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 40 hours 15 minutes 59 seconds
|
|||
|
Total wall time used in DALTON: 10 hours 6 minutes 10 seconds
|
|||
|
|
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Date and time (Linux) : Thu Jan 23 06:10:45 2020
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Host name : nazare092.cluster
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