16196 lines
661 KiB
Plaintext
16196 lines
661 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 20:03:03 2020
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Host name : nazare065.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
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
|
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
|
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C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 3.000
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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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 1.50000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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* Character table
|
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|
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| E C2z C2y C2x i Oxy Oxz Oyz
|
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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B2g | 1 -1 1 -1 1 -1 1 -1
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B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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* Direct product table
|
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|
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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B2u | B2u B1g Ag B3u B3g Au B1u B2g
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B1g | B1g B2u B3u Ag Au B3g B2g B1u
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B1u | B1u B2g B3g Au Ag B3u B2u B1g
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B2g | B2g B1u Au B3g B3u Ag B1g B2u
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B3g | B3g Au B1u B2g B2u B1g Ag B3u
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Au | Au B3g B2g B1u B1g B2u B3u Ag
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Isotopic Masses
|
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---------------
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|
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F _1 18.998403
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F _2 18.998403
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|
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Total mass: 37.996806 amu
|
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Natural abundance: 100.000 %
|
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|
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Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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|
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Atoms and basis sets
|
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|
--------------------
|
|||
|
|
|||
|
Number of atom types : 1
|
|||
|
Total number of atoms: 2
|
|||
|
|
|||
|
Basis set used is "cc-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 1.5000000000
|
|||
|
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5000000000
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 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: 1.587532 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
|
|||
|
between atoms 2 and 1, "F _2" and "F _1".
|
|||
|
|
|||
|
Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 23.940426 0.000000 1.000000 0.000000
|
|||
|
IC 23.940426 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 21109.86 MHz ( 0.704149 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 27.000000000000 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 2.43 seconds
|
|||
|
Total CPU time used in HERMIT: 2.73 seconds
|
|||
|
Total wall time used in HERMIT: 1.06 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
|
|||
|
-26.384509 -1.713452 -0.797572
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 2
|
|||
|
-0.780948
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 3
|
|||
|
-0.780948
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 5
|
|||
|
-26.383495 -1.489650 -0.601723
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 6
|
|||
|
-0.679052
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 7
|
|||
|
-0.679052
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 20:03:04 2020
|
|||
|
Host name : nazare065.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
|
|||
|
-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 0.21 seconds
|
|||
|
WALL time used in FORMSUP is 0.21 seconds
|
|||
|
@ 1 -198.648213812 1.84D+00 -1.99D+02 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 2.002300
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -198.727883702 3.40D-01 -7.97D-02 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 2.001509
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -198.731760338 6.49D-02 -3.88D-03 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 2.002379
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -198.732125013 2.36D-02 -3.65D-04 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 2.001903
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -198.732154073 5.37D-03 -2.91D-05 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 2.002072
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -198.732155453 8.25D-04 -1.38D-06 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 2.002025
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -198.732155497 7.76D-05 -4.36D-08 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 2.002029
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -198.732155497 6.25D-06 -2.72D-10 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 2.002029
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -198.732155497 6.46D-07 -3.04D-12 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -198.732155497147 6.46D-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 -26.44059481 -1.69802106 -0.69067129 0.45182673 0.67022347
|
|||
|
1.47053330 1.77338962 1.99466028 2.18216474 3.92772857
|
|||
|
4.23591959 5.07381963 5.20139232 5.24450388 6.15960287
|
|||
|
11.03851021 11.78857191 11.79190370 11.91768455 14.14450843
|
|||
|
14.86570162 14.88181342 15.00457427
|
|||
|
|
|||
|
2 B3u -0.78347049 0.54749054 1.37382998 2.07109848 4.11883962
|
|||
|
4.45911862 5.11950754 5.29664033 11.64912170 11.87023712
|
|||
|
14.28213809 14.87607459 15.00427625 15.13952538 31.17493138
|
|||
|
33.75475754
|
|||
|
|
|||
|
3 B2u -0.78347049 0.54749054 1.37382998 2.07109848 4.11883962
|
|||
|
4.45911862 5.11950754 5.29664033 11.64912170 11.87023712
|
|||
|
14.28213809 14.87607459 15.00427625 15.13952538 31.17493138
|
|||
|
33.75475754
|
|||
|
|
|||
|
4 B1g 1.47053330 4.23591959 5.20139232 11.78857191 11.91768455
|
|||
|
14.88181342 15.00457427 31.20218817
|
|||
|
|
|||
|
5 B1u -26.44042497 -1.53570966 -0.02129679 0.52101793 0.87886569
|
|||
|
1.68197412 2.02024030 2.30789077 3.16272101 4.71652868
|
|||
|
5.10721412 5.33783250 5.43222026 5.56866486 7.09207860
|
|||
|
11.20724553 11.91882713 11.92992244 12.41796705 14.60529422
|
|||
|
14.90529860 14.94372165
|
|||
|
|
|||
|
6 B2g -0.69406535 0.65728448 2.05088683 2.26432539 4.52819802
|
|||
|
5.01285137 5.24111467 5.91253658 11.89064889 12.15004742
|
|||
|
14.33777787 14.86340463 15.17554417 15.85450194 31.51997375
|
|||
|
34.12406833
|
|||
|
|
|||
|
7 B3g -0.69406535 0.65728448 2.05088683 2.26432539 4.52819802
|
|||
|
5.01285137 5.24111467 5.91253658 11.89064889 12.15004742
|
|||
|
14.33777787 14.86340463 15.17554417 15.85450194 31.51997375
|
|||
|
34.12406833
|
|||
|
|
|||
|
8 Au 1.68197412 4.71652868 5.33783250 11.91882713 11.92992244
|
|||
|
14.90529860 15.28770830 31.34375476
|
|||
|
|
|||
|
E(LUMO) : -0.02129679 au (symmetry 5)
|
|||
|
- E(HOMO) : -0.69067129 au (symmetry 1)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.66937449 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.487 0.305
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -198.732155497147
|
|||
|
@ Nuclear repulsion: 27.000000000000
|
|||
|
@ Electronic energy: -225.732155497147
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000645804
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 20:03:05 2020
|
|||
|
Host name : nazare065.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 0.7082 -0.0049 0.0016 -0.0863 -0.0180 0.0000 0.0821
|
|||
|
2 F :s 0.0039 0.6648 0.1263 -0.0483 -0.0210 0.0000 0.6195
|
|||
|
3 F :s -0.0001 0.0033 -0.0013 0.8709 0.2463 -0.0000 -0.7360
|
|||
|
4 F :s -0.0013 0.0031 -0.0016 -0.0529 -0.0237 0.0000 0.9816
|
|||
|
5 F :s -0.0017 -0.0207 0.0652 -3.1267 -0.5471 0.0000 0.9024
|
|||
|
6 F :pz -0.0038 -0.0515 0.6293 0.0656 -0.2795 0.0000 -0.2456
|
|||
|
7 F :pz 0.0019 0.0011 -0.0121 -0.1026 0.6301 -0.0000 0.1958
|
|||
|
8 F :pz 0.0024 -0.0050 0.0329 0.5047 -2.8661 0.0000 -0.9022
|
|||
|
9 F :pz 0.0009 0.0069 0.0052 -0.3019 1.3075 -0.0000 0.4189
|
|||
|
10 F :dxx -0.0006 0.0015 0.0007 0.0319 0.0071 -0.0034 -0.0226
|
|||
|
11 F :dyy -0.0006 0.0015 0.0007 0.0319 0.0071 0.0034 -0.0226
|
|||
|
12 F :dzz -0.0001 0.0012 -0.0012 0.0310 0.0057 0.0000 -0.0304
|
|||
|
13 F :dxx 0.0013 -0.0019 0.0006 0.0581 0.0110 -0.0284 -0.0331
|
|||
|
14 F :dyy 0.0013 -0.0019 0.0006 0.0581 0.0110 0.0284 -0.0331
|
|||
|
15 F :dzz -0.0008 0.0011 -0.0035 0.0662 0.0382 -0.0000 -0.0911
|
|||
|
16 F :dxx 0.0001 0.0012 -0.0009 0.5708 0.1488 -0.3598 -0.2160
|
|||
|
17 F :dyy 0.0001 0.0012 -0.0009 0.5708 0.1488 0.3598 -0.2160
|
|||
|
18 F :dzz 0.0001 0.0061 -0.0194 0.5796 0.1868 -0.0000 -0.7224
|
|||
|
19 F :fxxz -0.0001 -0.0002 0.0002 -0.0029 0.0130 -0.0012 0.0009
|
|||
|
20 F :fyyz -0.0001 -0.0002 0.0002 -0.0029 0.0130 0.0012 0.0009
|
|||
|
21 F :fzzz -0.0001 -0.0002 0.0009 -0.0034 0.0109 0.0000 0.0058
|
|||
|
22 F :fxxz -0.0001 0.0007 -0.0032 -0.0557 0.2871 0.0093 0.1081
|
|||
|
23 F :fyyz -0.0001 0.0007 -0.0032 -0.0557 0.2871 -0.0093 0.1081
|
|||
|
24 F :fzzz -0.0001 -0.0012 0.0004 -0.0516 0.3001 0.0000 0.0788
|
|||
|
25 F :g500 -0.0002 0.0003 0.0001 0.0108 0.0034 0.0078 -0.0117
|
|||
|
26 F :g500 -0.0003 0.0006 0.0002 0.0216 0.0069 -0.0000 -0.0233
|
|||
|
27 F :g500 -0.0001 0.0004 0.0000 0.0206 0.0039 0.0070 -0.0155
|
|||
|
28 F :g500 -0.0002 0.0003 0.0001 0.0108 0.0034 -0.0078 -0.0117
|
|||
|
29 F :g500 -0.0001 0.0004 0.0000 0.0206 0.0039 -0.0070 -0.0155
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13
|
|||
|
1 F :s -0.2165 0.0074 0.1065 0.0000 -0.3668 0.0000
|
|||
|
2 F :s -1.2415 -0.0123 0.2113 0.0000 -0.7834 0.0000
|
|||
|
3 F :s 2.2056 0.0798 -1.5433 -0.0000 5.0158 0.0000
|
|||
|
4 F :s -2.2839 -0.0583 2.4845 0.0000 -8.1163 -0.0000
|
|||
|
5 F :s -3.5114 -0.0183 0.8383 0.0000 -2.6256 -0.0000
|
|||
|
6 F :pz -0.1053 0.7294 0.2271 -0.0000 0.2697 -0.0000
|
|||
|
7 F :pz 0.0775 1.7699 -0.5668 0.0000 -0.5461 0.0000
|
|||
|
8 F :pz -0.2615 -7.3810 3.0321 0.0000 3.0513 -0.0000
|
|||
|
9 F :pz 0.2244 0.8971 -0.3639 -0.0000 -0.3260 0.0000
|
|||
|
10 F :dxx 0.0738 0.0002 -0.0591 -0.0046 0.1540 -0.0741
|
|||
|
11 F :dyy 0.0738 0.0002 -0.0591 0.0046 0.1540 0.0741
|
|||
|
12 F :dzz 0.0657 -0.0084 -0.0160 -0.0000 0.1562 -0.0000
|
|||
|
13 F :dxx 0.1655 0.0008 -0.0860 -0.0044 0.3695 -0.0207
|
|||
|
14 F :dyy 0.1655 0.0008 -0.0860 0.0044 0.3695 0.0207
|
|||
|
15 F :dzz 0.1534 0.0349 -0.1880 0.0000 0.3890 0.0000
|
|||
|
16 F :dxx 1.3405 0.1009 -0.3616 -0.0127 1.3167 0.2381
|
|||
|
17 F :dyy 1.3405 0.1009 -0.3616 0.0127 1.3167 -0.2381
|
|||
|
18 F :dzz 0.9933 -0.0820 -0.5071 -0.0000 1.2944 0.0000
|
|||
|
19 F :fxxz -0.0014 0.0297 -0.0451 0.0353 -0.0352 -0.0017
|
|||
|
20 F :fyyz -0.0014 0.0297 -0.0451 -0.0353 -0.0352 0.0017
|
|||
|
21 F :fzzz -0.0008 0.0286 -0.0165 -0.0000 -0.0312 -0.0000
|
|||
|
22 F :fxxz 0.0228 0.7829 -0.2352 -0.3590 -0.4280 0.0344
|
|||
|
23 F :fyyz 0.0228 0.7829 -0.2352 0.3590 -0.4280 -0.0344
|
|||
|
24 F :fzzz 0.0302 0.8181 -0.5848 -0.0000 -0.4714 0.0000
|
|||
|
25 F :g500 0.0244 0.0008 -0.0283 -0.0032 0.0552 -0.0481
|
|||
|
26 F :g500 0.0487 0.0015 -0.0566 -0.0000 0.1103 0.0000
|
|||
|
27 F :g500 0.0512 -0.0007 -0.0259 0.0004 0.1115 -0.0486
|
|||
|
28 F :g500 0.0244 0.0008 -0.0283 0.0032 0.0552 0.0481
|
|||
|
29 F :g500 0.0512 -0.0007 -0.0259 -0.0004 0.1115 0.0486
|
|||
|
30 F :g500 0.0257 -0.0040 0.0104 -0.0000 0.0556 -0.0000
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B3u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :px 0.6952 -0.3483 -0.1320 -0.7042 -0.0246 0.0000 0.5759
|
|||
|
2 F :px -0.0056 0.4947 -0.1600 -1.6133 -0.2449 -0.0000 -1.2599
|
|||
|
3 F :px 0.0001 -2.3541 0.7058 6.9821 1.2303 0.0000 6.8771
|
|||
|
4 F :px -0.0142 1.1037 -0.1253 -0.6822 -0.1420 -0.0000 -0.6763
|
|||
|
5 F :dxz -0.0009 -0.0002 -0.0085 0.0012 0.0021 -0.0000 -0.0338
|
|||
|
6 F :dxz -0.0024 0.0006 -0.0500 0.0103 0.0021 0.0000 -0.0147
|
|||
|
7 F :dxz -0.0080 0.0188 -0.6388 0.1332 -0.1162 0.0000 0.1301
|
|||
|
8 F :fxxx 0.0002 0.0123 -0.0035 -0.0316 -0.0193 0.0139 -0.0725
|
|||
|
9 F :fxyy 0.0002 0.0123 -0.0035 -0.0316 -0.0193 -0.0416 -0.0725
|
|||
|
10 F :fxzz 0.0007 0.0114 -0.0020 -0.0326 0.0332 -0.0000 -0.0715
|
|||
|
11 F :fxxx -0.0010 0.2450 -0.0745 -0.7566 -0.0395 -0.1504 -1.0306
|
|||
|
12 F :fxyy -0.0010 0.2450 -0.0745 -0.7566 -0.0395 0.4511 -1.0306
|
|||
|
13 F :fxzz 0.0026 0.2464 -0.0724 -0.7514 -0.5901 -0.0000 -1.0189
|
|||
|
14 F :g500 0.0000 -0.0003 0.0116 -0.0035 0.0034 0.0006 -0.0225
|
|||
|
15 F :g500 0.0000 -0.0003 0.0116 -0.0035 0.0034 -0.0018 -0.0225
|
|||
|
16 F :g500 -0.0002 -0.0010 0.0116 -0.0018 0.0118 -0.0000 -0.0188
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 F :px 0.1372 0.2715 0.0000 5.3254
|
|||
|
2 F :px -0.2465 -0.1699 -0.0000 -2.5372
|
|||
|
3 F :px 1.4187 -0.3066 -0.0000 -5.8628
|
|||
|
4 F :px -0.1643 -0.0411 -0.0000 -1.0777
|
|||
|
5 F :dxz 0.1436 0.0336 0.0000 0.0031
|
|||
|
6 F :dxz 0.0607 -0.1476 -0.0000 -0.0955
|
|||
|
7 F :dxz -0.4365 0.0192 -0.0000 -0.0062
|
|||
|
8 F :fxxx -0.0172 0.0167 -0.0000 0.0586
|
|||
|
9 F :fxyy -0.0172 0.0167 0.0000 0.0586
|
|||
|
10 F :fxzz -0.0151 -0.0093 0.0000 0.0007
|
|||
|
11 F :fxxx -0.2222 0.0308 -0.0009 0.5661
|
|||
|
12 F :fxyy -0.2222 0.0308 0.0027 0.5661
|
|||
|
13 F :fxzz -0.2130 0.0086 0.0000 0.5897
|
|||
|
14 F :g500 0.0896 0.1783 -0.1443 0.0042
|
|||
|
15 F :g500 0.0896 0.1783 0.4329 0.0042
|
|||
|
16 F :g500 0.0950 -0.2005 0.0000 0.0208
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :py 0.6952 -0.3483 -0.1320 -0.7042 -0.0246 0.0000 0.5759
|
|||
|
2 F :py -0.0056 0.4947 -0.1600 -1.6133 -0.2449 -0.0000 -1.2599
|
|||
|
3 F :py 0.0001 -2.3541 0.7058 6.9821 1.2303 0.0000 6.8771
|
|||
|
4 F :py -0.0142 1.1037 -0.1253 -0.6822 -0.1420 -0.0000 -0.6763
|
|||
|
5 F :dyz -0.0009 -0.0002 -0.0085 0.0012 0.0021 -0.0000 -0.0338
|
|||
|
6 F :dyz -0.0024 0.0006 -0.0500 0.0103 0.0021 -0.0000 -0.0147
|
|||
|
7 F :dyz -0.0080 0.0188 -0.6388 0.1332 -0.1162 0.0000 0.1301
|
|||
|
8 F :fxxy 0.0002 0.0123 -0.0035 -0.0316 -0.0193 -0.0416 -0.0725
|
|||
|
9 F :fyyy 0.0002 0.0123 -0.0035 -0.0316 -0.0193 0.0139 -0.0725
|
|||
|
10 F :fyzz 0.0007 0.0114 -0.0020 -0.0326 0.0332 -0.0000 -0.0715
|
|||
|
11 F :fxxy -0.0010 0.2450 -0.0745 -0.7566 -0.0395 0.4511 -1.0306
|
|||
|
12 F :fyyy -0.0010 0.2450 -0.0745 -0.7566 -0.0395 -0.1504 -1.0306
|
|||
|
13 F :fyzz 0.0026 0.2464 -0.0724 -0.7514 -0.5901 -0.0000 -1.0189
|
|||
|
14 F :g500 0.0000 -0.0003 0.0116 -0.0035 0.0034 -0.0018 -0.0225
|
|||
|
15 F :g500 0.0000 -0.0003 0.0116 -0.0035 0.0034 0.0006 -0.0225
|
|||
|
16 F :g500 -0.0002 -0.0010 0.0116 -0.0018 0.0118 0.0000 -0.0188
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 F :py 0.1372 0.2715 0.0000 5.3254
|
|||
|
2 F :py -0.2465 -0.1699 -0.0000 -2.5372
|
|||
|
3 F :py 1.4187 -0.3066 -0.0000 -5.8628
|
|||
|
4 F :py -0.1643 -0.0411 -0.0000 -1.0777
|
|||
|
5 F :dyz 0.1436 0.0336 0.0000 0.0031
|
|||
|
6 F :dyz 0.0607 -0.1476 -0.0000 -0.0955
|
|||
|
7 F :dyz -0.4365 0.0192 -0.0000 -0.0062
|
|||
|
8 F :fxxy -0.0172 0.0167 0.0000 0.0586
|
|||
|
9 F :fyyy -0.0172 0.0167 -0.0000 0.0586
|
|||
|
10 F :fyzz -0.0151 -0.0093 0.0000 0.0007
|
|||
|
11 F :fxxy -0.2222 0.0308 0.0027 0.5661
|
|||
|
12 F :fyyy -0.2222 0.0308 -0.0009 0.5661
|
|||
|
13 F :fyzz -0.2130 0.0086 0.0000 0.5897
|
|||
|
14 F :g500 0.0896 0.1783 0.4329 0.0042
|
|||
|
15 F :g500 0.0896 0.1783 -0.1443 0.0042
|
|||
|
16 F :g500 0.0950 -0.2005 0.0000 0.0208
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (B1g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :dxy 0.0067 0.0093 -0.1482 -0.0024 -0.0000 -0.1788 0.0369
|
|||
|
2 F :dxy 0.0569 0.0087 -0.0414 0.0411 0.0000 3.9622 -0.6748
|
|||
|
3 F :dxy 0.7196 0.0255 0.4762 -0.0143 0.0000 0.1039 -0.0378
|
|||
|
4 F :fxyz 0.0023 -0.0705 -0.0033 0.0159 0.0000 0.1281 0.8001
|
|||
|
5 F :fxyz -0.0187 0.7179 0.0689 0.0141 0.0000 -0.0453 -0.3286
|
|||
|
6 F :g500 -0.0156 0.0065 -0.0962 -0.0812 -0.2041 -0.5002 0.0886
|
|||
|
7 F :g500 -0.0156 0.0065 -0.0962 -0.0812 0.2041 -0.5002 0.0886
|
|||
|
8 F :g500 -0.0140 -0.0008 -0.0972 0.4578 -0.0000 -0.5089 0.0740
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :dxy -3.7855
|
|||
|
2 F :dxy 15.3293
|
|||
|
3 F :dxy -0.4353
|
|||
|
6 F :g500 -1.6353
|
|||
|
7 F :g500 -1.6353
|
|||
|
8 F :g500 -1.6350
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 5 (B1u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :s 0.7082 -0.0043 0.0016 0.0464 0.0854 0.0000 -0.1338
|
|||
|
2 F :s 0.0039 0.7067 -0.1618 0.0229 0.1344 0.0000 -0.8011
|
|||
|
3 F :s -0.0001 0.0102 -0.0190 -0.4640 -1.0009 0.0000 1.3400
|
|||
|
4 F :s -0.0015 -0.0019 0.0194 0.1705 -0.8474 -0.0000 -1.7367
|
|||
|
5 F :s -0.0015 -0.0020 -0.1500 1.0680 6.9596 -0.0000 -1.2334
|
|||
|
6 F :pz -0.0037 0.0668 0.7057 -0.3389 0.1285 -0.0000 -0.5408
|
|||
|
7 F :pz 0.0020 -0.0005 0.0334 0.3929 -0.3987 0.0000 -1.0212
|
|||
|
8 F :pz 0.0019 -0.0073 -0.1628 -1.8935 1.7645 -0.0000 4.5769
|
|||
|
9 F :pz 0.0008 -0.0075 0.2794 1.3196 -2.4379 0.0000 -0.8804
|
|||
|
10 F :dxx -0.0006 0.0021 -0.0015 -0.0177 -0.0301 -0.0032 0.0444
|
|||
|
11 F :dyy -0.0006 0.0021 -0.0015 -0.0177 -0.0301 0.0032 0.0444
|
|||
|
12 F :dzz -0.0001 0.0006 -0.0002 -0.0154 -0.0370 -0.0000 0.0401
|
|||
|
13 F :dxx 0.0013 -0.0011 -0.0015 -0.0293 -0.0737 -0.0351 0.0817
|
|||
|
14 F :dyy 0.0013 -0.0011 -0.0015 -0.0293 -0.0737 0.0351 0.0817
|
|||
|
15 F :dzz -0.0008 0.0005 -0.0008 -0.0395 -0.0630 0.0000 0.1336
|
|||
|
16 F :dxx 0.0001 0.0045 -0.0069 -0.2605 -0.8611 -0.3846 0.5762
|
|||
|
17 F :dyy 0.0001 0.0045 -0.0069 -0.2605 -0.8611 0.3846 0.5762
|
|||
|
18 F :dzz 0.0002 0.0006 0.0002 -0.3175 -0.8276 0.0000 0.9584
|
|||
|
19 F :fxxz -0.0001 -0.0000 0.0012 0.0104 -0.0068 0.0012 -0.0242
|
|||
|
20 F :fyyz -0.0001 -0.0000 0.0012 0.0104 -0.0068 -0.0012 -0.0242
|
|||
|
21 F :fzzz -0.0001 0.0001 0.0017 0.0094 -0.0069 -0.0000 -0.0230
|
|||
|
22 F :fxxz -0.0001 0.0003 0.0189 0.1942 -0.1800 -0.0080 -0.4947
|
|||
|
23 F :fyyz -0.0001 0.0003 0.0189 0.1942 -0.1800 0.0080 -0.4947
|
|||
|
24 F :fzzz -0.0001 0.0008 0.0193 0.1948 -0.1729 0.0000 -0.4953
|
|||
|
25 F :g500 -0.0002 0.0004 -0.0004 -0.0065 -0.0098 0.0079 0.0188
|
|||
|
26 F :g500 -0.0003 0.0009 -0.0008 -0.0129 -0.0196 0.0000 0.0375
|
|||
|
27 F :g500 -0.0001 0.0006 -0.0004 -0.0100 -0.0233 0.0079 0.0256
|
|||
|
28 F :g500 -0.0002 0.0004 -0.0004 -0.0065 -0.0098 -0.0079 0.0188
|
|||
|
29 F :g500 -0.0001 0.0006 -0.0004 -0.0100 -0.0233 -0.0079 0.0256
|
|||
|
30 F :g500 0.0000 0.0001 0.0001 -0.0036 -0.0145 -0.0000 0.0078
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 F :s 0.1897 0.0717 0.0000 0.2728 -0.0000
|
|||
|
2 F :s 1.0759 0.4083 0.0000 0.5499 -0.0000
|
|||
|
3 F :s -2.1019 -1.0510 0.0000 -3.9147 0.0000
|
|||
|
4 F :s 0.8559 1.6843 -0.0000 6.3057 -0.0000
|
|||
|
5 F :s 7.5918 0.2836 0.0000 2.1571 -0.0000
|
|||
|
6 F :pz -0.1714 -0.2134 -0.0000 -0.3509 -0.0000
|
|||
|
7 F :pz -0.6046 -2.4577 0.0000 0.8144 0.0000
|
|||
|
8 F :pz 2.5777 9.5046 -0.0000 -4.6569 -0.0000
|
|||
|
9 F :pz -1.9481 -0.1048 0.0000 0.4744 0.0000
|
|||
|
10 F :dxx -0.0629 -0.0285 -0.0146 -0.1315 0.0769
|
|||
|
11 F :dyy -0.0629 -0.0285 0.0146 -0.1315 -0.0769
|
|||
|
12 F :dzz -0.0669 -0.0187 0.0000 -0.0871 -0.0000
|
|||
|
13 F :dxx -0.1834 -0.0491 -0.0059 -0.2887 0.0108
|
|||
|
14 F :dyy -0.1834 -0.0491 0.0059 -0.2887 -0.0108
|
|||
|
15 F :dzz -0.0847 -0.1347 0.0000 -0.3128 0.0000
|
|||
|
16 F :dxx -1.6596 -0.2195 0.0256 -0.9954 -0.2755
|
|||
|
17 F :dyy -1.6596 -0.2195 -0.0256 -0.9954 0.2755
|
|||
|
18 F :dzz -1.0720 -1.4868 0.0000 -1.1249 0.0000
|
|||
|
19 F :fxxz -0.0099 -0.0262 -0.0299 0.0512 -0.0064
|
|||
|
20 F :fyyz -0.0099 -0.0262 0.0299 0.0512 0.0064
|
|||
|
21 F :fzzz -0.0107 -0.0264 0.0000 0.0510 0.0000
|
|||
|
22 F :fxxz -0.2753 -0.9796 0.3683 0.7117 0.0904
|
|||
|
23 F :fyyz -0.2753 -0.9796 -0.3683 0.7117 -0.0904
|
|||
|
24 F :fzzz -0.2574 -1.0078 0.0000 0.6786 0.0000
|
|||
|
25 F :g500 -0.0183 -0.0175 -0.0101 -0.0517 0.0489
|
|||
|
26 F :g500 -0.0365 -0.0350 0.0000 -0.1033 0.0000
|
|||
|
27 F :g500 -0.0513 -0.0074 -0.0074 -0.0742 0.0524
|
|||
|
28 F :g500 -0.0183 -0.0175 0.0101 -0.0517 -0.0489
|
|||
|
29 F :g500 -0.0513 -0.0074 0.0074 -0.0742 -0.0524
|
|||
|
30 F :g500 -0.0335 0.0027 -0.0000 -0.0227 -0.0000
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 6 (B2g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :px 0.7403 -0.3067 -0.2423 -0.6330 0.0000 -0.3373 -0.5430
|
|||
|
2 F :px -0.0030 0.5689 -0.6989 -1.6749 -0.0000 0.5197 1.4221
|
|||
|
3 F :px -0.0067 -2.6381 3.0197 7.0637 -0.0000 -2.8224 -7.1847
|
|||
|
4 F :px 0.0031 1.5701 -0.7575 -0.7976 -0.0000 0.3002 0.8853
|
|||
|
5 F :dxz -0.0001 0.0021 0.0029 0.0002 -0.0000 -0.0935 0.0646
|
|||
|
6 F :dxz -0.0005 0.0018 0.0940 -0.0354 0.0000 0.0033 0.0007
|
|||
|
7 F :dxz 0.0020 0.0014 0.8603 -0.3697 0.0000 0.2380 -0.1517
|
|||
|
8 F :fxxx 0.0001 0.0126 -0.0122 -0.0297 0.0135 0.0364 0.0639
|
|||
|
9 F :fxyy 0.0001 0.0126 -0.0122 -0.0297 -0.0406 0.0364 0.0639
|
|||
|
10 F :fxzz 0.0008 0.0120 -0.0156 -0.0288 0.0000 0.0102 0.0759
|
|||
|
11 F :fxxx 0.0002 0.2725 -0.3259 -0.7570 -0.1511 0.3624 1.0723
|
|||
|
12 F :fxyy 0.0002 0.2725 -0.3259 -0.7570 0.4534 0.3624 1.0723
|
|||
|
13 F :fxzz 0.0011 0.2723 -0.2965 -0.7802 0.0000 0.7483 0.8875
|
|||
|
14 F :g500 0.0000 0.0004 -0.0179 0.0087 -0.0000 -0.0629 0.0395
|
|||
|
15 F :g500 0.0000 0.0004 -0.0179 0.0087 0.0001 -0.0629 0.0395
|
|||
|
16 F :g500 0.0001 0.0011 -0.0175 0.0069 -0.0000 -0.0546 0.0398
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 F :px -0.0397 0.0000 0.2278 5.2915
|
|||
|
2 F :px 0.3994 -0.0000 -0.0604 -2.4278
|
|||
|
3 F :px -1.6975 -0.0000 -0.6021 -6.0727
|
|||
|
4 F :px -0.0532 -0.0000 -0.0252 -1.0051
|
|||
|
5 F :dxz -0.1347 0.0000 0.0226 -0.0144
|
|||
|
6 F :dxz 0.0380 0.0000 -0.2782 0.1632
|
|||
|
7 F :dxz 0.8235 -0.0000 0.1092 0.0137
|
|||
|
8 F :fxxx 0.0044 0.0014 0.0271 0.0409
|
|||
|
9 F :fxyy 0.0044 -0.0042 0.0271 0.0409
|
|||
|
10 F :fxzz 0.0318 0.0000 -0.0524 0.0418
|
|||
|
11 F :fxxx 0.3228 -0.0002 0.0729 0.5961
|
|||
|
12 F :fxyy 0.3228 0.0007 0.0729 0.5961
|
|||
|
13 F :fxzz -0.1909 -0.0000 0.0337 0.5904
|
|||
|
14 F :g500 -0.0795 -0.1444 -0.1363 -0.0149
|
|||
|
15 F :g500 -0.0795 0.4331 -0.1363 -0.0149
|
|||
|
16 F :g500 -0.0983 -0.0000 0.2437 -0.0257
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 7 (B3g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :py 0.7403 -0.3067 -0.2423 -0.6330 -0.0000 -0.3373 -0.5430
|
|||
|
2 F :py -0.0030 0.5689 -0.6989 -1.6749 0.0000 0.5197 1.4221
|
|||
|
3 F :py -0.0067 -2.6381 3.0197 7.0637 -0.0000 -2.8224 -7.1847
|
|||
|
4 F :py 0.0031 1.5701 -0.7575 -0.7976 -0.0000 0.3002 0.8853
|
|||
|
5 F :dyz -0.0001 0.0021 0.0029 0.0002 -0.0000 -0.0935 0.0646
|
|||
|
6 F :dyz -0.0005 0.0018 0.0940 -0.0354 0.0000 0.0033 0.0007
|
|||
|
7 F :dyz 0.0020 0.0014 0.8603 -0.3697 0.0000 0.2380 -0.1517
|
|||
|
8 F :fxxy 0.0001 0.0126 -0.0122 -0.0297 -0.0406 0.0364 0.0639
|
|||
|
9 F :fyyy 0.0001 0.0126 -0.0122 -0.0297 0.0135 0.0364 0.0639
|
|||
|
10 F :fyzz 0.0008 0.0120 -0.0156 -0.0288 0.0000 0.0102 0.0759
|
|||
|
11 F :fxxy 0.0002 0.2725 -0.3259 -0.7570 0.4534 0.3624 1.0723
|
|||
|
12 F :fyyy 0.0002 0.2725 -0.3259 -0.7570 -0.1511 0.3624 1.0723
|
|||
|
13 F :fyzz 0.0011 0.2723 -0.2965 -0.7802 0.0000 0.7483 0.8875
|
|||
|
14 F :g500 0.0000 0.0004 -0.0179 0.0087 0.0001 -0.0629 0.0395
|
|||
|
15 F :g500 0.0000 0.0004 -0.0179 0.0087 -0.0000 -0.0629 0.0395
|
|||
|
16 F :g500 0.0001 0.0011 -0.0175 0.0069 -0.0000 -0.0546 0.0398
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 F :py -0.0397 0.0000 0.2278 5.2915
|
|||
|
2 F :py 0.3994 -0.0000 -0.0604 -2.4278
|
|||
|
3 F :py -1.6975 -0.0000 -0.6021 -6.0727
|
|||
|
4 F :py -0.0532 -0.0000 -0.0252 -1.0051
|
|||
|
5 F :dyz -0.1347 0.0000 0.0226 -0.0144
|
|||
|
6 F :dyz 0.0380 0.0000 -0.2782 0.1632
|
|||
|
7 F :dyz 0.8235 -0.0000 0.1092 0.0137
|
|||
|
8 F :fxxy 0.0044 -0.0042 0.0271 0.0409
|
|||
|
9 F :fyyy 0.0044 0.0014 0.0271 0.0409
|
|||
|
10 F :fyzz 0.0318 0.0000 -0.0524 0.0418
|
|||
|
11 F :fxxy 0.3228 0.0007 0.0729 0.5961
|
|||
|
12 F :fyyy 0.3228 -0.0002 0.0729 0.5961
|
|||
|
13 F :fyzz -0.1909 0.0000 0.0337 0.5904
|
|||
|
14 F :g500 -0.0795 0.4331 -0.1363 -0.0149
|
|||
|
15 F :g500 -0.0795 -0.1444 -0.1363 -0.0149
|
|||
|
16 F :g500 -0.0983 -0.0000 0.2437 -0.0257
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 8 (Au )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :dxy 0.0063 -0.0292 0.1538 -0.0000 -0.0020 -0.1881 0.0501
|
|||
|
2 F :dxy 0.0702 -0.0118 0.0216 0.0000 -0.0526 3.9743 -0.8546
|
|||
|
3 F :dxy 0.7693 0.0512 -0.5509 0.0000 0.0219 0.1243 -0.0561
|
|||
|
4 F :fxyz -0.0025 -0.0597 -0.0128 -0.0000 -0.0301 -0.1614 -0.8065
|
|||
|
5 F :fxyz 0.0159 0.7366 0.1808 0.0000 -0.0091 0.0640 0.3787
|
|||
|
6 F :g500 -0.0158 -0.0203 0.0978 -0.2041 -0.0726 -0.5043 0.1135
|
|||
|
7 F :g500 -0.0158 -0.0203 0.0978 0.2041 -0.0726 -0.5043 0.1135
|
|||
|
8 F :g500 -0.0157 -0.0149 0.1047 0.0000 0.4678 -0.4996 0.0860
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :dxy -3.7919
|
|||
|
2 F :dxy 15.3446
|
|||
|
3 F :dxy -0.4678
|
|||
|
5 F :fxyz 0.0115
|
|||
|
6 F :g500 -1.6348
|
|||
|
7 F :g500 -1.6348
|
|||
|
8 F :g500 -1.6363
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.53 seconds
|
|||
|
Total wall time used in SIRIUS : 0.32 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 20:03:05 2020
|
|||
|
Host name : nazare065.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 197
|
|||
|
Number of t2 amplitudes : 92228
|
|||
|
Total number of amplitudes in ccsd : 92425
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -199.3987357732193004
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -199.3986904042637320
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -199.4089774496858354
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -199.4116211242015027
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -199.4115275102591625
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -199.4115046219802707
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -199.4115200647180473
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -199.4115202024873099
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -199.4115200718786980
|
|||
|
Iter. 9: Coupled cluster CC2 energy : -199.4115200540911417
|
|||
|
Iter. 10: Coupled cluster CC2 energy : -199.4115200590991037
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -199.411520059099
|
|||
|
Final 2-norm of the CC vector function: 5.64296718D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.7321554971
|
|||
|
|
|||
|
Total MP2 energy: -199.3987357732
|
|||
|
|
|||
|
Total CC2 energy: -199.4115200591
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 92425
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 97
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 82
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8465982219 23.0371094878
|
|||
|
2 0.8540706240 23.2404438915
|
|||
|
3 0.8720168632 23.7287859009
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.564921837192799
|
|||
|
@@ 1 2 -198.557449435120446
|
|||
|
@@ 1 3 -198.539503195942132
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0371 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7220 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2780 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3287
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 82 | | -0.674430 |
|
|||
|
| 3 3 | 1 1 | 97 | | 0.674430 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | -0.155154 |
|
|||
|
| 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | 0.155154 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191543
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057543
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2404 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0880 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9120 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1970
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 55 | | 0.511713 |
|
|||
|
| 2 2 | 1 1 | 82 | | 0.498100 |
|
|||
|
| 3 3 | 1 1 | 97 | | 0.498100 |
|
|||
|
| 6 6 | 1 1 | 168 | | -0.238821 |
|
|||
|
| 7 7 | 1 1 | 183 | | -0.238821 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 2 1 3 3 | 58 57 | 47725 | 0.061932 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | -0.072648 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | -0.072648 |
|
|||
|
| 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | 0.138833 |
|
|||
|
| 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | 0.138833 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 184 169 | 63020 | -0.060586 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9637
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190880
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059706
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.7288 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9314 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0686 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9342
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 55 | | 0.787086 |
|
|||
|
| 2 2 | 1 1 | 82 | | -0.254305 |
|
|||
|
| 3 3 | 1 1 | 97 | | -0.254305 |
|
|||
|
| 6 6 | 1 1 | 168 | | 0.264192 |
|
|||
|
| 7 7 | 1 1 | 183 | | 0.264192 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 2 1 3 3 | 58 57 | 47725 | 0.071181 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | 0.067537 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.067537 |
|
|||
|
| 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | -0.077700 |
|
|||
|
| 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | -0.077700 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9564
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193836
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049269
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 184653
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 97
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 82
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8042468760 21.8846707413
|
|||
|
2 0.8329220993 22.6649632604
|
|||
|
3 0.8353867025 22.7320285270
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.607273183143747
|
|||
|
@@ 1 2 -198.578597959821906
|
|||
|
@@ 1 3 -198.576133356549292
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8847 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9481 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8360 % / 1.2159 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9091
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 82 | | 0.617344 |
|
|||
|
| 3 3 | 1 1 | 97 | | 0.617344 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.272225 |
|
|||
|
| 6 6 | 1 1 | 168 | | 0.247086 |
|
|||
|
| 7 7 | 1 1 | 183 | | 0.247086 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | -0.048302 |
|
|||
|
| 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | -0.048302 |
|
|||
|
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.061605 |
|
|||
|
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.061605 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197937
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028649
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.6650 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0268 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.1676 % / 1.8056 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7126
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 82 | | 0.686460 |
|
|||
|
| 3 3 | 1 1 | 97 | | -0.686460 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | -0.065324 |
|
|||
|
| 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | 0.065324 |
|
|||
|
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.071983 |
|
|||
|
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.071983 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 184 169 | (-) 63020 | -0.035516 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9811
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197004
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034486
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7320 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5597 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3741 % / 1.0662 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2723
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 55 | | 0.665580 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.692304 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.024020 |
|
|||
|
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.046137 |
|
|||
|
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | -0.032844 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9623
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198554
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024002
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 87016
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.111
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.112
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 46
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1109712205 3.0196805166
|
|||
|
2 0.7402951413 20.1444555196
|
|||
|
3 0.7543541845 20.5270215444
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -199.300548838623001
|
|||
|
@@ 2 2 -198.671224917763737
|
|||
|
@@ 2 3 -198.657165874613554
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.0197 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9142 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0858 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9283
|
|||
|
|
|||
|
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 | 111 | | 0.961011 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.184703 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9786
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193819
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049339
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.1445 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.0703 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.9297 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8547
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 46 | | 0.510556 |
|
|||
|
| 5 6 | 2 1 | 112 | | 0.784944 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.182783 |
|
|||
|
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.181519 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9712
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188754
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066120
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.5270 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2780 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7220 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0591
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 46 | | 0.799527 |
|
|||
|
| 5 6 | 2 1 | 112 | | -0.542912 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | -0.049732 |
|
|||
|
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.133124 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9768
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194194
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047842
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 173886
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.111
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.112
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 46
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.0718658029 1.9555679738
|
|||
|
2 0.7268134215 19.7775992603
|
|||
|
3 0.7378387997 20.0776150635
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -199.339654256217187
|
|||
|
@@ 2 2 -198.684706637640318
|
|||
|
@@ 2 3 -198.673681259404930
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 1.9556 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4084 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3305 % / 1.2610 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8632
|
|||
|
|
|||
|
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 | 111 | | 0.981501 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.027868 |
|
|||
|
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.077382 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9849
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198402
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025232
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.7776 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0145 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7247 % / 1.2607 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0261
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 46 | | 0.774258 |
|
|||
|
| 5 6 | 2 1 | 112 | | -0.600643 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.056306 |
|
|||
|
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | -0.030412 |
|
|||
|
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | 0.031509 |
|
|||
|
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.058872 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198005
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028181
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.0776 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1306 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.9897 % / 2.8797 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4200
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 46 | | 0.576085 |
|
|||
|
| 5 6 | 2 1 | 112 | | 0.772159 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.084737 |
|
|||
|
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.088079 |
|
|||
|
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.091598 |
|
|||
|
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.096987 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9802
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195070
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044134
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 87016
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.119
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.120
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 54
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1109712205 3.0196805166
|
|||
|
2 0.7402951413 20.1444555196
|
|||
|
3 0.7543541845 20.5270215444
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -199.300548838623001
|
|||
|
@@ 3 2 -198.671224917763737
|
|||
|
@@ 3 3 -198.657165874613554
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.0197 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9142 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0858 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9283
|
|||
|
|
|||
|
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 | 119 | | 0.961011 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.184703 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9786
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193819
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049339
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.1445 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.0703 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.9297 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8547
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 54 | | 0.510556 |
|
|||
|
| 5 7 | 2 1 | 120 | | 0.784944 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.182783 |
|
|||
|
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.181519 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9712
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188754
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066120
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.5270 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2780 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7220 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0591
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 54 | | 0.799527 |
|
|||
|
| 5 7 | 2 1 | 120 | | -0.542912 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | -0.049732 |
|
|||
|
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.133124 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9768
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194194
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047842
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 173886
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.119
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.120
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 54
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.0718658029 1.9555679738
|
|||
|
2 0.7268134215 19.7775992603
|
|||
|
3 0.7378387997 20.0776150635
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -199.339654256217159
|
|||
|
@@ 3 2 -198.684706637640318
|
|||
|
@@ 3 3 -198.673681259404930
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 1.9556 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4084 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3305 % / 1.2610 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8632
|
|||
|
|
|||
|
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 | 119 | | 0.981501 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.077382 |
|
|||
|
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.027868 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9849
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198402
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025232
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.7776 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0145 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7247 % / 1.2607 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0261
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 54 | | 0.774258 |
|
|||
|
| 5 7 | 2 1 | 120 | | -0.600643 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.056306 |
|
|||
|
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | -0.030412 |
|
|||
|
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | 0.031509 |
|
|||
|
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.058872 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198005
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028181
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.0776 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1306 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.9897 % / 2.8797 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4200
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 54 | | 0.576085 |
|
|||
|
| 5 7 | 2 1 | 120 | | 0.772159 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.084737 |
|
|||
|
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.088079 |
|
|||
|
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.091598 |
|
|||
|
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.096987 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9802
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195070
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044134
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 82232
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 40
|
|||
|
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 0.8465988725 23.0371271910
|
|||
|
2 0.8479067703 23.0727169002
|
|||
|
3 0.8979332893 24.4340077312
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.564921186609553
|
|||
|
@@ 4 2 -198.563613288821813
|
|||
|
@@ 4 3 -198.513586769757410
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0371 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1586 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8414 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2110
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | 0.672355 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.672355 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.154674 |
|
|||
|
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.154674 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190954
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059469
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0727 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.4823 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.5177 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2772
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | 0.674265 |
|
|||
|
| 3 2 | 1 1 | 25 | | -0.674265 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | -0.153904 |
|
|||
|
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.153904 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9781
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191293
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058370
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4340 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.0963 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.9037 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6722
|
|||
|
|
|||
|
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 | 86 | | -0.675509 |
|
|||
|
| 7 6 | 1 1 | 71 | | -0.675509 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | -0.126301 |
|
|||
|
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.126301 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9719
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192973
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052550
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 164364
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 40
|
|||
|
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 0.8329241038 22.6650178061
|
|||
|
2 0.8477463444 23.0683514894
|
|||
|
3 0.8877440731 24.1567450529
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.578595955303598
|
|||
|
@@ 4 2 -198.563773714721520
|
|||
|
@@ 4 3 -198.523775986011657
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.6650 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0269 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.1676 % / 1.8055 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7127
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | 0.686461 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.686461 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.065323 |
|
|||
|
| 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.065323 |
|
|||
|
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.071981 |
|
|||
|
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.071981 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197004
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034485
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0684 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2566 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.4894 % / 2.2541 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0708
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | 0.691687 |
|
|||
|
| 3 2 | 1 1 | 25 | | -0.691687 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | 0.071919 |
|
|||
|
| 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.071919 |
|
|||
|
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | 0.078899 |
|
|||
|
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.078899 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196221
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038696
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1567 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4902 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.4314 % / 2.0784 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2432
|
|||
|
|
|||
|
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 | 86 | | -0.689843 |
|
|||
|
| 7 6 | 1 1 | 71 | | -0.689843 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | -0.063482 |
|
|||
|
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | 0.068771 |
|
|||
|
| 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | -0.063482 |
|
|||
|
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | 0.068771 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196459
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037469
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 91836
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 57
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 58
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.184
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4821120417 13.1189359988
|
|||
|
2 0.7750144828 21.0892168607
|
|||
|
3 0.8257671065 22.4702660037
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.929408017403745
|
|||
|
@@ 5 2 -198.636505576265819
|
|||
|
@@ 5 3 -198.585752952571198
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.1189 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4992 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5008 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2502
|
|||
|
|
|||
|
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 | 169 | | 0.232471 |
|
|||
|
| 3 7 | 1 1 | 184 | | 0.232471 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.905980 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.071419 |
|
|||
|
| 7 1 3 1 | 13 2 1 2 | 112 29 | 5656 | 0.050149 |
|
|||
|
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.037715 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.037715 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9692
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196468
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037421
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0892 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.8126 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.1874 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5935
|
|||
|
|
|||
|
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 | 169 | | -0.679854 |
|
|||
|
| 3 7 | 1 1 | 184 | | 0.679854 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.131263 |
|
|||
|
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.131264 |
|
|||
|
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.073612 |
|
|||
|
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.073611 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192679
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053619
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4703 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2291 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7709 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2251
|
|||
|
|
|||
|
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 | 169 | | 0.590891 |
|
|||
|
| 3 7 | 1 1 | 184 | | 0.590890 |
|
|||
|
| 5 1 | 1 3 | 57 | | -0.235645 |
|
|||
|
| 5 1 | 2 3 | 58 | | -0.306192 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.140007 |
|
|||
|
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.140008 |
|
|||
|
| 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | -0.061884 |
|
|||
|
| 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | -0.061883 |
|
|||
|
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.068715 |
|
|||
|
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.068714 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9507
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191028
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059231
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 183474
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 57
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 58
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.184
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1514825283 4.1220492773
|
|||
|
2 0.7426111387 20.2074770151
|
|||
|
3 0.7628766088 20.7589285065
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -199.260037530848763
|
|||
|
@@ 5 2 -198.668908920349679
|
|||
|
@@ 5 3 -198.648643450310914
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1220 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5132 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1216 % / 0.3652 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.2980
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 57 | | 0.983427 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.015132 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199513
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013954
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2075 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6118 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.0446 % / 1.3436 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3932
|
|||
|
|
|||
|
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 | 169 | | 0.684288 |
|
|||
|
| 3 7 | 1 1 | 184 | | 0.684313 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.062283 |
|
|||
|
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.062286 |
|
|||
|
| 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.055561 |
|
|||
|
| 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.055564 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9749
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197597
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030908
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7589 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2434 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.0871 % / 1.6695 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9394
|
|||
|
|
|||
|
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 | 169 | | -0.693870 |
|
|||
|
| 3 7 | 1 1 | 184 | | 0.693822 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | -0.064929 |
|
|||
|
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.064925 |
|
|||
|
| 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | 0.059798 |
|
|||
|
| 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.059797 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197224
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033206
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 87016
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 46
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.112
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 47
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1897157520 5.1624282180
|
|||
|
2 0.6725168663 18.3001148374
|
|||
|
3 0.8169842917 22.2312734551
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -199.221804307111171
|
|||
|
@@ 6 2 -198.739003192767541
|
|||
|
@@ 6 3 -198.594535767392927
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1624 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.4095 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.5905 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4892
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 46 | | 0.953816 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.215002 |
|
|||
|
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.057121 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9794
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192260
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055102
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.3001 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.5047 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.4953 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5131
|
|||
|
|
|||
|
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 | 112 | | 0.954347 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.183609 |
|
|||
|
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.064023 |
|
|||
|
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.062905 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9760
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192359
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054755
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2313 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9225 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0775 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1648
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 2 1 | 47 | | 0.946063 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.069379 |
|
|||
|
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.205916 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9707
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190707
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060258
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 173886
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 46
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.112
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 47
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1607632927 4.3745917240
|
|||
|
2 0.6605564947 17.9746565708
|
|||
|
3 0.8084184954 21.9981862817
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -199.250756766417965
|
|||
|
@@ 6 2 -198.750963564359097
|
|||
|
@@ 6 3 -198.603101563663245
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3746 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1895 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3169 % / 1.4936 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3643
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 46 | | 0.981060 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.088498 |
|
|||
|
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.028560 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198181
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026911
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9747 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1210 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.1426 % / 1.7363 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8082
|
|||
|
|
|||
|
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 | 112 | | 0.975108 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.090284 |
|
|||
|
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.083458 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197100
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033935
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9982 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2127 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.4838 % / 2.3034 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0403
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 2 1 | 47 | | 0.967518 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.040968 |
|
|||
|
| 2 2 6 1 | 2 12 1 3 | 170 42 | (+) 8288 | 0.099020 |
|
|||
|
| 2 2 6 1 | 2 12 1 3 | 170 42 | (-) 8288 | 0.103836 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196176
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038922
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 87016
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 54
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.120
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1897157520 5.1624282180
|
|||
|
2 0.6725168663 18.3001148374
|
|||
|
3 0.8169842917 22.2312734551
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -199.221804307111171
|
|||
|
@@ 7 2 -198.739003192767541
|
|||
|
@@ 7 3 -198.594535767392927
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1624 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.4095 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.5905 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4892
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 54 | | 0.953816 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.215002 |
|
|||
|
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.057121 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9794
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192260
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055102
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.3001 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.5047 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.4953 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5131
|
|||
|
|
|||
|
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 | 120 | | 0.954347 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.183609 |
|
|||
|
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.064023 |
|
|||
|
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.062905 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9760
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192359
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054755
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2313 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9225 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0775 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1648
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 2 1 | 55 | | 0.946063 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.069379 |
|
|||
|
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.205916 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9707
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190707
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060258
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 173886
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 54
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.120
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1607632927 4.3745917240
|
|||
|
2 0.6605564947 17.9746565708
|
|||
|
3 0.8084184954 21.9981862817
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -199.250756766417993
|
|||
|
@@ 7 2 -198.750963564359097
|
|||
|
@@ 7 3 -198.603101563663245
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3746 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1895 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3169 % / 1.4936 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3643
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 54 | | 0.981060 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.088498 |
|
|||
|
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.028560 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198181
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026911
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9747 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1210 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.1426 % / 1.7363 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8082
|
|||
|
|
|||
|
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 | 120 | | 0.975108 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.090284 |
|
|||
|
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.083458 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197100
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033935
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9982 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2127 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.4838 % / 2.3034 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0403
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 2 1 | 55 | | 0.967518 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.040968 |
|
|||
|
| 2 3 6 1 | 10 12 1 3 | 178 42 | (+) 8296 | 0.099020 |
|
|||
|
| 2 3 6 1 | 10 12 1 3 | 178 42 | (-) 8296 | 0.103836 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196176
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038922
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 82232
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 71
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 86
|
|||
|
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 0.7750145632 21.0892190471
|
|||
|
2 0.7764177188 21.1274008527
|
|||
|
3 0.9683006236 26.3488002989
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.636505495916595
|
|||
|
@@ 8 2 -198.635102340336744
|
|||
|
@@ 8 3 -198.443219435522366
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0892 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.8126 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.1874 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5935
|
|||
|
|
|||
|
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 | 86 | | 0.679756 |
|
|||
|
| 3 6 | 1 1 | 71 | | 0.679953 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.131284 |
|
|||
|
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.131243 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192679
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053619
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1274 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9773 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0227 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6386
|
|||
|
|
|||
|
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 | 86 | | -0.680296 |
|
|||
|
| 3 6 | 1 1 | 71 | | 0.680312 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.131334 |
|
|||
|
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | -0.131332 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192849
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053001
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.3488 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.4924 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.5076 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2794
|
|||
|
|
|||
|
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 | 40 | | -0.674591 |
|
|||
|
| 7 2 | 1 1 | 25 | | -0.674025 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 13 5 1 1 | 127 29 | 5671 | -0.150371 |
|
|||
|
| 1 3 5 2 | 1 5 2 1 | 142 29 | 5686 | -0.150503 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9771
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191303
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058336
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 164364
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 71
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 86
|
|||
|
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 0.7628763990 20.7589227971
|
|||
|
2 0.7765316308 21.1305005556
|
|||
|
3 0.9592032506 26.1012481872
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.648643660129579
|
|||
|
@@ 8 2 -198.634988428344997
|
|||
|
@@ 8 3 -198.452316808512023
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7589 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2434 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.0872 % / 1.6695 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9394
|
|||
|
|
|||
|
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 | 86 | | 0.693838 |
|
|||
|
| 3 6 | 1 1 | 71 | | 0.693855 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.064928 |
|
|||
|
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.064926 |
|
|||
|
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.059799 |
|
|||
|
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.059797 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197224
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033206
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1305 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9762 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.1875 % / 1.8362 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6632
|
|||
|
|
|||
|
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 | 86 | | -0.694781 |
|
|||
|
| 3 6 | 1 1 | 71 | | 0.694804 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.067061 |
|
|||
|
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | -0.067059 |
|
|||
|
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.061825 |
|
|||
|
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | 0.061822 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9910
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196953
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034778
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.1012 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2376 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.5236 % / 2.2388 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0576
|
|||
|
|
|||
|
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 | 40 | | 0.692034 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.691872 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | 0.070746 |
|
|||
|
| 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.077683 |
|
|||
|
| 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.070766 |
|
|||
|
| 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.077704 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196202
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038794
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 197
|
|||
|
Number of t2 amplitudes : 92228
|
|||
|
Total number of amplitudes in ccsd : 92425
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -199.4115200590991037
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -199.3796578169110489
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -199.3909783278587611
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -199.3972506994087155
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -199.3977788564358207
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -199.3979126623186460
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -199.3979276092448458
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -199.3979132188225378
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -199.3979033704050892
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -199.3979000519755971
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -199.3978995519767921
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -199.3978988823672012
|
|||
|
Iter. 12: Coupled cluster CCSD energy : -199.3978989924893881
|
|||
|
Iter. 13: Coupled cluster CCSD energy : -199.3978989912351096
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -199.397898991235
|
|||
|
Final 2-norm of the CC vector function: 7.89751864D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.7321554971
|
|||
|
|
|||
|
Total RSTAR energy: -199.4115200591
|
|||
|
|
|||
|
Total CCSD energy: -199.3978989912
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 92425
|
|||
|
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 0.3670511588 9.9879701061
|
|||
|
2 0.3709322554 10.0935801165
|
|||
|
3 0.7380390064 20.0830629649
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -199.030847832463252
|
|||
|
@@ 1 2 -199.026966735873515
|
|||
|
@@ 1 3 -198.659859984840523
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9880 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1500 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8500 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0388
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 82 | | 0.016870 |
|
|||
|
| 3 3 | 1 1 | 97 | | -0.016870 |
|
|||
|
| 6 6 | 1 1 | 168 | | -0.019000 |
|
|||
|
| 7 7 | 1 1 | 183 | | 0.019000 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.566831 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.566831 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.384843 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.384843 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9696
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007747
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199850
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0936 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2286 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7714 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0479
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 82 | | -0.017182 |
|
|||
|
| 3 3 | 1 1 | 97 | | -0.017182 |
|
|||
|
| 5 5 | 1 2 | 140 | | -0.026562 |
|
|||
|
| 6 6 | 1 1 | 168 | | 0.019411 |
|
|||
|
| 7 7 | 1 1 | 183 | | 0.019411 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.559745 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.559745 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.394241 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.394241 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9693
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009562
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199771
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.0831 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 27.8856 %
|
|||
|
|
|||
|
Double Excitation Contribution : 72.1144 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6218
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 56 | | 0.142641 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.476633 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | 0.762629 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9106
|
|||
|
|
|||
|
Printed all single excitations greater than 0.105614
|
|||
|
|
|||
|
Printed all double excitations greater than 0.169840
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 184653
|
|||
|
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 0.8084732848 21.9996771751
|
|||
|
2 0.8259689378 22.4757581111
|
|||
|
3 0.8490066974 23.1026474386
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.589425706473236
|
|||
|
@@ 1 2 -198.571930053467440
|
|||
|
@@ 1 3 -198.548892293878481
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9997 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1970 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3517 % / 1.4513 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3798
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 82 | | 0.512641 |
|
|||
|
| 3 3 | 1 1 | 97 | | 0.512641 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.480375 |
|
|||
|
| 6 6 | 1 1 | 168 | | 0.317092 |
|
|||
|
| 7 7 | 1 1 | 183 | | 0.317092 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.041579 |
|
|||
|
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.050205 |
|
|||
|
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.050205 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9820
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198189
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026855
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4758 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0724 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3154 % / 1.6122 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1328
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 55 | | 0.651799 |
|
|||
|
| 2 2 | 1 1 | 82 | | -0.240907 |
|
|||
|
| 3 3 | 1 1 | 97 | | -0.240907 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.607431 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.065566 |
|
|||
|
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | -0.048512 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9574
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198063
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027768
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1026 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1576 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3568 % / 1.4856 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2992
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 82 | | 0.626272 |
|
|||
|
| 3 3 | 1 1 | 97 | | -0.626272 |
|
|||
|
| 6 6 | 1 1 | 168 | | 0.307670 |
|
|||
|
| 7 7 | 1 1 | 183 | | -0.307670 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | -0.030686 |
|
|||
|
| 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.029602 |
|
|||
|
| 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | 0.030686 |
|
|||
|
| 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | -0.029602 |
|
|||
|
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.056044 |
|
|||
|
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.056044 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9918
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198149
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027147
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 87016
|
|||
|
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 0.1037924386 2.8243359239
|
|||
|
2 0.7438501621 20.2411925552
|
|||
|
3 0.7673138463 20.8796718808
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -199.294106552670513
|
|||
|
@@ 2 2 -198.654048829149275
|
|||
|
@@ 2 3 -198.630585144951453
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.8243 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.2546 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.7454 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0432
|
|||
|
|
|||
|
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 | 111 | | 0.941384 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.267369 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9786
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190005
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062435
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2412 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 13.5484 %
|
|||
|
|
|||
|
Double Excitation Contribution : 86.4516 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3959
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 47 | | -0.135588 |
|
|||
|
| 5 6 | 1 1 | 111 | | 0.222798 |
|
|||
|
| 5 6 | 2 1 | 112 | | -0.237615 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.884107 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9519
|
|||
|
|
|||
|
Printed all single excitations greater than 0.073616
|
|||
|
|
|||
|
Printed all double excitations greater than 0.185959
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.8797 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9540 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0460 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3380
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 46 | | 0.602002 |
|
|||
|
| 5 6 | 2 1 | 112 | | -0.758381 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | -0.083036 |
|
|||
|
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.062841 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194889
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044926
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 173886
|
|||
|
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 0.0674816883 1.8362701472
|
|||
|
2 0.6811672782 18.5355045192
|
|||
|
3 0.7362065923 20.0332004407
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -199.330417302943147
|
|||
|
@@ 2 2 -198.716731713005743
|
|||
|
@@ 2 3 -198.661692398945377
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 1.8363 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9353 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1822 % / 1.8825 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8871
|
|||
|
|
|||
|
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 | 111 | | 0.978086 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.029268 |
|
|||
|
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.108110 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197925
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028738
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5355 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 20.9538 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.3724 % / 75.6738 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5149
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 47 | | -0.230699 |
|
|||
|
| 1 2 | 4 1 | 49 | | -0.106475 |
|
|||
|
| 5 6 | 1 1 | 111 | | 0.321289 |
|
|||
|
| 5 6 | 2 1 | 112 | | -0.133046 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.830840 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9358
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.091551
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.177816
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.0332 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8469 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3446 % / 1.8085 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7413
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 46 | | 0.689963 |
|
|||
|
| 5 6 | 2 1 | 112 | | -0.696234 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | 0.042816 |
|
|||
|
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.059045 |
|
|||
|
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.034745 |
|
|||
|
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.042411 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197835
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029347
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 87016
|
|||
|
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 0.1037924386 2.8243359239
|
|||
|
2 0.7438501621 20.2411925552
|
|||
|
3 0.7673138463 20.8796718808
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -199.294106552670513
|
|||
|
@@ 3 2 -198.654048829149275
|
|||
|
@@ 3 3 -198.630585144951482
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.8243 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.2546 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.7454 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0432
|
|||
|
|
|||
|
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 | 119 | | 0.941384 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.267369 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9786
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190005
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062435
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2412 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 13.5484 %
|
|||
|
|
|||
|
Double Excitation Contribution : 86.4516 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3959
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 55 | | -0.135588 |
|
|||
|
| 5 7 | 1 1 | 119 | | 0.222798 |
|
|||
|
| 5 7 | 2 1 | 120 | | -0.237615 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.884107 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9519
|
|||
|
|
|||
|
Printed all single excitations greater than 0.073616
|
|||
|
|
|||
|
Printed all double excitations greater than 0.185959
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.8797 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9540 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0460 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3380
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 54 | | 0.602002 |
|
|||
|
| 5 7 | 2 1 | 120 | | -0.758381 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | -0.083036 |
|
|||
|
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.062841 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194889
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044926
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 173886
|
|||
|
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 0.0674816883 1.8362701472
|
|||
|
2 0.6811672782 18.5355045192
|
|||
|
3 0.7362065923 20.0332004407
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -199.330417302943147
|
|||
|
@@ 3 2 -198.716731713005771
|
|||
|
@@ 3 3 -198.661692398945405
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 1.8363 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9353 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1822 % / 1.8825 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8871
|
|||
|
|
|||
|
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 | 119 | | 0.978086 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.108110 |
|
|||
|
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.029268 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197925
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028738
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5355 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 20.9538 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.3724 % / 75.6738 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5149
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 55 | | -0.230699 |
|
|||
|
| 1 3 | 4 1 | 57 | | -0.106475 |
|
|||
|
| 5 7 | 1 1 | 119 | | 0.321289 |
|
|||
|
| 5 7 | 2 1 | 120 | | -0.133046 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.830840 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9358
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.091551
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.177816
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.0332 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8469 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3446 % / 1.8085 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7413
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 54 | | 0.689963 |
|
|||
|
| 5 7 | 2 1 | 120 | | -0.696234 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | 0.042816 |
|
|||
|
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.059045 |
|
|||
|
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.034745 |
|
|||
|
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.042411 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197835
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029347
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 82232
|
|||
|
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 0.3670519796 9.9879924406
|
|||
|
2 0.8543076045 23.2468924586
|
|||
|
3 0.8728694027 23.7519846829
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -199.030847011684386
|
|||
|
@@ 4 2 -198.543591386769947
|
|||
|
@@ 4 3 -198.525029588500530
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9880 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0773 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9227 %
|
|||
|
|
|||
|
||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 | 40 | | -0.012112 |
|
|||
|
| 3 2 | 1 1 | 25 | | -0.012112 |
|
|||
|
| 6 7 | 1 1 | 86 | | 0.013638 |
|
|||
|
| 7 6 | 1 1 | 71 | | 0.013638 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.813977 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.552618 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005562
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199923
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2469 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 28.4100 %
|
|||
|
|
|||
|
Double Excitation Contribution : 71.5900 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6300
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | 0.342454 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.342454 |
|
|||
|
| 6 7 | 1 1 | 86 | | 0.154356 |
|
|||
|
| 7 6 | 1 1 | 71 | | 0.154356 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.444382 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.660656 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9572
|
|||
|
|
|||
|
Printed all single excitations greater than 0.106602
|
|||
|
|
|||
|
Printed all double excitations greater than 0.169222
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.7520 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8594 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1406 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9096
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | 0.635123 |
|
|||
|
| 3 2 | 1 1 | 25 | | -0.635123 |
|
|||
|
| 6 7 | 1 1 | 86 | | 0.251810 |
|
|||
|
| 7 6 | 1 1 | 71 | | -0.251810 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 111 31 | 4491 | -0.053522 |
|
|||
|
| 3 5 1 6 | 1 9 3 1 | 31 119 | 17259 | 0.053522 |
|
|||
|
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | -0.117207 |
|
|||
|
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.117207 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193762
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049560
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 164364
|
|||
|
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 0.3607614502 9.8168184304
|
|||
|
2 0.7777897120 21.1647346882
|
|||
|
3 0.8490083110 23.1026913467
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -199.037137541004483
|
|||
|
@@ 4 2 -198.620109279219463
|
|||
|
@@ 4 3 -198.548890680284160
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.8168 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2922 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0904 % / 99.6174 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0541
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | -0.021890 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.021890 |
|
|||
|
| 6 7 | 1 1 | 86 | | 0.027654 |
|
|||
|
| 7 6 | 1 1 | 71 | | -0.027654 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.834012 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.518343 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010812
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199708
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1647 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 7.2019 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1094 % / 92.6887 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2786
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | -0.165511 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.165511 |
|
|||
|
| 6 7 | 1 1 | 86 | | -0.087876 |
|
|||
|
| 7 6 | 1 1 | 71 | | 0.087876 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.475813 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.785344 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9557
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.053673
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.192664
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1027 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1576 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3571 % / 1.4853 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2992
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | 0.626270 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.626270 |
|
|||
|
| 6 7 | 1 1 | 86 | | 0.307675 |
|
|||
|
| 7 6 | 1 1 | 71 | | 0.307675 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.030710 |
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 111 31 | (-) 4491 | -0.029628 |
|
|||
|
| 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.030710 |
|
|||
|
| 3 5 1 6 | 1 9 3 1 | 31 119 | (-) 17259 | 0.029628 |
|
|||
|
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.056015 |
|
|||
|
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.056015 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9918
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198149
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027147
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 91836
|
|||
|
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 0.4796571147 13.0521340374
|
|||
|
2 0.8007151710 21.7885681596
|
|||
|
3 0.8414155727 22.8960824297
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.918241876524576
|
|||
|
@@ 5 2 -198.597183820281288
|
|||
|
@@ 5 3 -198.556483418507327
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0521 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2381 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7619 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0442
|
|||
|
|
|||
|
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 | 169 | | 0.223572 |
|
|||
|
| 3 7 | 1 1 | 184 | | 0.223572 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.895632 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 3 1 3 | 2 57 | 11090 | 0.049627 |
|
|||
|
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.105859 |
|
|||
|
| 3 1 7 1 | 15 2 1 3 | 198 56 | 11088 | 0.052272 |
|
|||
|
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.083962 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.083962 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9657
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194153
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048008
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7886 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.5707 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.4293 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5299
|
|||
|
|
|||
|
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 | 169 | | -0.673038 |
|
|||
|
| 3 7 | 1 1 | 184 | | 0.673038 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.106431 |
|
|||
|
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.106431 |
|
|||
|
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.061337 |
|
|||
|
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.061337 |
|
|||
|
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.089461 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.089461 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192427
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054513
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8961 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 6.1048 %
|
|||
|
|
|||
|
Double Excitation Contribution : 93.8952 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2550
|
|||
|
|
|||
|
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 | 169 | | -0.174153 |
|
|||
|
| 3 7 | 1 1 | 184 | | 0.174153 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.651625 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.651625 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9539
|
|||
|
|
|||
|
Printed all single excitations greater than 0.049416
|
|||
|
|
|||
|
Printed all double excitations greater than 0.193799
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 183474
|
|||
|
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 0.1322723581 3.5993139569
|
|||
|
2 0.3837540076 10.4424777426
|
|||
|
3 0.3851820030 10.4813354740
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -199.265626633125947
|
|||
|
@@ 5 2 -199.014144983647412
|
|||
|
@@ 5 3 -199.012716988249593
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.5993 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4831 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1101 % / 0.4068 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.8733
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 57 | | 0.982961 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003123 |
|
|||
|
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | -0.008261 |
|
|||
|
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.008936 |
|
|||
|
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.007777 |
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.009120 |
|
|||
|
| 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.003761 |
|
|||
|
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005469 |
|
|||
|
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.005055 |
|
|||
|
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.007963 |
|
|||
|
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | -0.003697 |
|
|||
|
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.007963 |
|
|||
|
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | -0.003697 |
|
|||
|
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.011246 |
|
|||
|
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.007433 |
|
|||
|
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.009494 |
|
|||
|
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.004032 |
|
|||
|
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004470 |
|
|||
|
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004470 |
|
|||
|
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.007284 |
|
|||
|
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003786 |
|
|||
|
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009352 |
|
|||
|
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.010923 |
|
|||
|
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.004361 |
|
|||
|
| 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.007027 |
|
|||
|
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.003870 |
|
|||
|
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.004933 |
|
|||
|
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003588 |
|
|||
|
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003119 |
|
|||
|
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003613 |
|
|||
|
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004553 |
|
|||
|
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.002989 |
|
|||
|
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003491 |
|
|||
|
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.005847 |
|
|||
|
| 1 1 5 1 | 3 2 2 2 | 144 29 | (-) 5688 | 0.003128 |
|
|||
|
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003491 |
|
|||
|
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.005847 |
|
|||
|
| 1 1 5 1 | 18 2 2 2 | 159 29 | (-) 5703 | 0.003128 |
|
|||
|
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003119 |
|
|||
|
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003613 |
|
|||
|
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004553 |
|
|||
|
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.002989 |
|
|||
|
| 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004299 |
|
|||
|
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.002907 |
|
|||
|
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.007989 |
|
|||
|
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.004270 |
|
|||
|
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | -0.002983 |
|
|||
|
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003703 |
|
|||
|
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003236 |
|
|||
|
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.004198 |
|
|||
|
| 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003197 |
|
|||
|
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.004270 |
|
|||
|
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | -0.002983 |
|
|||
|
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003703 |
|
|||
|
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003236 |
|
|||
|
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.004198 |
|
|||
|
| 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003197 |
|
|||
|
| 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | 0.003001 |
|
|||
|
| 7 5 3 5 | 14 6 1 2 | 113 145 | (-) 28625 | 0.003034 |
|
|||
|
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003749 |
|
|||
|
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | 0.003458 |
|
|||
|
| 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003215 |
|
|||
|
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003322 |
|
|||
|
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.004683 |
|
|||
|
| 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003020 |
|
|||
|
| 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004064 |
|
|||
|
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.004117 |
|
|||
|
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005478 |
|
|||
|
| 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003672 |
|
|||
|
| 6 6 2 6 | 3 2 1 1 | 87 169 | (-) 33351 | -0.002926 |
|
|||
|
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003374 |
|
|||
|
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.004318 |
|
|||
|
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.003937 |
|
|||
|
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.004773 |
|
|||
|
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.007609 |
|
|||
|
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003322 |
|
|||
|
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.004683 |
|
|||
|
| 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003020 |
|
|||
|
| 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004064 |
|
|||
|
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.004117 |
|
|||
|
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005478 |
|
|||
|
| 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003672 |
|
|||
|
| 5 7 1 7 | 16 2 3 1 | 72 184 | (-) 36306 | -0.002926 |
|
|||
|
| 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003215 |
|
|||
|
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003374 |
|
|||
|
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.004318 |
|
|||
|
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.004773 |
|
|||
|
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.007609 |
|
|||
|
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.003937 |
|
|||
|
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.006738 |
|
|||
|
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003855 |
|
|||
|
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004383 |
|
|||
|
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003639 |
|
|||
|
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.008388 |
|
|||
|
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003839 |
|
|||
|
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003443 |
|
|||
|
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.004541 |
|
|||
|
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.002938 |
|
|||
|
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.003283 |
|
|||
|
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.004552 |
|
|||
|
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.002970 |
|
|||
|
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.006738 |
|
|||
|
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003855 |
|
|||
|
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004383 |
|
|||
|
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003639 |
|
|||
|
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.008388 |
|
|||
|
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003839 |
|
|||
|
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003443 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.004541 |
|
|||
|
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.002938 |
|
|||
|
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.003283 |
|
|||
|
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.004552 |
|
|||
|
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.002970 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199482
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002876
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.4425 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3967 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0859 % / 99.5174 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0631
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 169 | | 0.037199 |
|
|||
|
| 3 7 | 1 1 | 184 | | -0.037199 |
|
|||
|
| 6 2 | 1 1 | 85 | | -0.019632 |
|
|||
|
| 7 3 | 1 1 | 100 | | 0.019632 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.695118 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.695118 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012597
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199603
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.4813 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5188 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0838 % / 99.3975 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0722
|
|||
|
|
|||
|
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 | 169 | | -0.038015 |
|
|||
|
| 3 7 | 1 1 | 184 | | -0.038015 |
|
|||
|
| 5 1 | 1 2 | 29 | | -0.016324 |
|
|||
|
| 5 1 | 1 3 | 57 | | -0.028748 |
|
|||
|
| 6 2 | 1 1 | 85 | | 0.019367 |
|
|||
|
| 7 3 | 1 1 | 100 | | 0.019367 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.694636 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.694636 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.014405
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199481
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 87016
|
|||
|
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 0.1700342395 4.6268670199
|
|||
|
2 0.6773987077 18.4329564986
|
|||
|
3 0.7031945809 19.1348979165
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -199.227864751733904
|
|||
|
@@ 6 2 -198.720500283532459
|
|||
|
@@ 6 3 -198.694704410286903
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6269 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 84.7196 %
|
|||
|
|
|||
|
Double Excitation Contribution : 15.2804 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.3546
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 46 | | 0.912422 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.351170 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
Printed all single excitations greater than 0.184086
|
|||
|
|
|||
|
Printed all double excitations greater than 0.078180
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4330 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 15.5756 %
|
|||
|
|
|||
|
Double Excitation Contribution : 84.4244 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4295
|
|||
|
|
|||
|
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 | 113 | | -0.147883 |
|
|||
|
| 5 2 | 1 1 | 46 | | 0.342161 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.872262 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9486
|
|||
|
|
|||
|
Printed all single excitations greater than 0.078932
|
|||
|
|
|||
|
Printed all double excitations greater than 0.183766
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1349 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.1308 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.8692 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4217
|
|||
|
|
|||
|
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 | 112 | | 0.942718 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.146643 |
|
|||
|
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.128252 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9626
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191970
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056104
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 173886
|
|||
|
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 0.1511775629 4.1137507473
|
|||
|
2 0.6024778080 16.3942551105
|
|||
|
3 0.6859489563 18.6656205994
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -199.246721428360473
|
|||
|
@@ 6 2 -198.795421183269127
|
|||
|
@@ 6 3 -198.711950034894102
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1138 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9844 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1493 % / 2.8663 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6711
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 46 | | 0.973966 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.146209 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9849
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196961
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034731
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3943 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 30.5543 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.2601 % / 67.1856 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6633
|
|||
|
|
|||
|
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 | 113 | | -0.239479 |
|
|||
|
| 1 6 | 4 1 | 115 | | -0.111119 |
|
|||
|
| 5 2 | 1 1 | 46 | | 0.456698 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.779477 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9412
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.110552
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.166668
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6656 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8660 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4941 % / 1.6399 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7720
|
|||
|
|
|||
|
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 | 112 | | 0.960586 |
|
|||
|
| 5 2 | 2 1 | 47 | | -0.198411 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.072759 |
|
|||
|
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.042139 |
|
|||
|
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.049037 |
|
|||
|
| 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.029310 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197854
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029217
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 87016
|
|||
|
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 0.1700342395 4.6268670199
|
|||
|
2 0.6773987077 18.4329564986
|
|||
|
3 0.7031945809 19.1348979165
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -199.227864751733904
|
|||
|
@@ 7 2 -198.720500283532488
|
|||
|
@@ 7 3 -198.694704410286931
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6269 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 84.7196 %
|
|||
|
|
|||
|
Double Excitation Contribution : 15.2804 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.3546
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 54 | | 0.912422 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.351170 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
Printed all single excitations greater than 0.184086
|
|||
|
|
|||
|
Printed all double excitations greater than 0.078180
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4330 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 15.5756 %
|
|||
|
|
|||
|
Double Excitation Contribution : 84.4244 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4295
|
|||
|
|
|||
|
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 | 121 | | -0.147883 |
|
|||
|
| 5 3 | 1 1 | 54 | | 0.342161 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.872262 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9486
|
|||
|
|
|||
|
Printed all single excitations greater than 0.078932
|
|||
|
|
|||
|
Printed all double excitations greater than 0.183766
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1349 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.1308 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.8692 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4217
|
|||
|
|
|||
|
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 | 120 | | 0.942718 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.146643 |
|
|||
|
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.128252 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9626
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191970
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056104
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 173886
|
|||
|
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 0.1511775629 4.1137507473
|
|||
|
2 0.6024778080 16.3942551105
|
|||
|
3 0.6859489563 18.6656205994
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -199.246721428360502
|
|||
|
@@ 7 2 -198.795421183269127
|
|||
|
@@ 7 3 -198.711950034894130
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1138 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9844 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1493 % / 2.8663 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6711
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 54 | | 0.973966 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.146209 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9849
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196961
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034731
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3943 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 30.5543 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.2601 % / 67.1856 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6633
|
|||
|
|
|||
|
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 | 121 | | -0.239479 |
|
|||
|
| 1 7 | 4 1 | 123 | | -0.111119 |
|
|||
|
| 5 3 | 1 1 | 54 | | 0.456698 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.779477 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9412
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.110552
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.166668
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6656 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8660 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4941 % / 1.6399 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7720
|
|||
|
|
|||
|
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 | 120 | | 0.960586 |
|
|||
|
| 5 3 | 2 1 | 55 | | -0.198411 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.072759 |
|
|||
|
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.042139 |
|
|||
|
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.049037 |
|
|||
|
| 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.029310 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197854
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029217
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 82232
|
|||
|
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 0.3817956449 10.3891879818
|
|||
|
2 0.8007163130 21.7885992366
|
|||
|
3 0.8036605897 21.8687170798
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -199.016103346382152
|
|||
|
@@ 8 2 -198.597182678222993
|
|||
|
@@ 8 3 -198.594238401569015
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3892 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0983 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9017 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0314
|
|||
|
|
|||
|
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 | 86 | | 0.018392 |
|
|||
|
| 3 6 | 1 1 | 71 | | -0.018392 |
|
|||
|
| 6 3 | 1 1 | 40 | | -0.010005 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.010005 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.696403 |
|
|||
|
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.696403 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006271
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199902
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7886 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.5704 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.4296 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5298
|
|||
|
|
|||
|
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 | 86 | | 0.673038 |
|
|||
|
| 3 6 | 1 1 | 71 | | 0.673035 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.106431 |
|
|||
|
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.106431 |
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.089473 |
|
|||
|
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.089473 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9719
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192427
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054515
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8687 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4647 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5353 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1311
|
|||
|
|
|||
|
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 | 86 | | -0.679844 |
|
|||
|
| 3 6 | 1 1 | 71 | | 0.679845 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.108910 |
|
|||
|
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | -0.108910 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9737
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194386
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047054
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 164364
|
|||
|
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 0.3837542696 10.4424848718
|
|||
|
2 0.7545372025 20.5320017183
|
|||
|
3 0.7858544490 21.3841873450
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -199.014144721652173
|
|||
|
@@ 8 2 -198.643361788720568
|
|||
|
@@ 8 3 -198.612044542228858
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.4425 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3966 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0858 % / 99.5175 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0631
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 86 | | -0.037196 |
|
|||
|
| 3 6 | 1 1 | 71 | | -0.037196 |
|
|||
|
| 6 3 | 1 1 | 40 | | 0.019630 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.019630 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.695118 |
|
|||
|
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.695118 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012596
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199603
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.5320 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 16.5103 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1408 % / 83.3489 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4447
|
|||
|
|
|||
|
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 | 86 | | 0.275629 |
|
|||
|
| 3 6 | 1 1 | 71 | | -0.275629 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.614065 |
|
|||
|
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.614065 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9519
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.081266
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.182745
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.3842 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1942 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4499 % / 1.3559 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3740
|
|||
|
|
|||
|
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 | 86 | | 0.687323 |
|
|||
|
| 3 6 | 1 1 | 71 | | 0.687323 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.054636 |
|
|||
|
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.054636 |
|
|||
|
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.036112 |
|
|||
|
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.036112 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9764
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198186
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026876
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 197
|
|||
|
Number of t2 amplitudes : 92228
|
|||
|
Total number of amplitudes in ccsd : 92425
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -199.3978989912351096
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -199.4259780266344535
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -199.4233124327850533
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -199.4259850779350245
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -199.4262914578954451
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -199.4262546831749319
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -199.4262729200476940
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -199.4262728577850794
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -199.4262634895611654
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -199.4262662763898390
|
|||
|
Iter. 10: Coupled cluster CC3 energy : -199.4262651023279034
|
|||
|
Iter. 11: Coupled cluster CC3 energy : -199.4262660195764738
|
|||
|
Iter. 12: Coupled cluster CC3 energy : -199.4262660454929517
|
|||
|
Iter. 13: Coupled cluster CC3 energy : -199.4262660757100889
|
|||
|
Iter. 14: Coupled cluster CC3 energy : -199.4262659781112461
|
|||
|
Iter. 15: Coupled cluster CC3 energy : -199.4262660035568047
|
|||
|
Iter. 16: Coupled cluster CC3 energy : -199.4262660307526858
|
|||
|
Iter. 17: Coupled cluster CC3 energy : -199.4262660383933508
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -199.426266038393
|
|||
|
Final 2-norm of the CC vector function: 3.81053766D-08
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.7321554971
|
|||
|
|
|||
|
Total RSTAR energy: -199.3978989912
|
|||
|
|
|||
|
Total CC3 energy: -199.4262660384
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 92425
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.738039
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2041631279 5.5555613137
|
|||
|
2 0.2114790916 5.7546388134
|
|||
|
3 0.5933322119 16.1453907825
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -199.222102910532982
|
|||
|
@@ 1 2 -199.214786946812552
|
|||
|
@@ 1 3 -198.832933826480428
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5556 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0739 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9261 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0272
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 82 | | 0.010381 |
|
|||
|
| 3 3 | 1 1 | 97 | | -0.010381 |
|
|||
|
| 6 6 | 1 1 | 168 | | -0.013114 |
|
|||
|
| 7 7 | 1 1 | 183 | | 0.013114 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.587268 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.587268 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.352401 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.352401 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9689
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005435
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199926
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7546 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1240 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8760 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0352
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 82 | | -0.011143 |
|
|||
|
| 3 3 | 1 1 | 97 | | -0.011143 |
|
|||
|
| 5 5 | 1 2 | 140 | | -0.020790 |
|
|||
|
| 6 6 | 1 1 | 168 | | 0.013381 |
|
|||
|
| 7 7 | 1 1 | 183 | | 0.013381 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.570955 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.570955 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.377063 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.377063 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9682
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007043
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199876
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1454 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 11.3129 %
|
|||
|
|
|||
|
Double Excitation Contribution : 88.6871 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3572
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 56 | | 0.093875 |
|
|||
|
| 1 1 | 4 3 | 58 | | 0.079610 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.299040 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.198366 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.198366 |
|
|||
|
| 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | 0.697980 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.338420 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.338420 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9484
|
|||
|
|
|||
|
Printed all single excitations greater than 0.067269
|
|||
|
|
|||
|
Printed all double excitations greater than 0.188348
|
|||
|
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= 0.593332
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.208526 5.674271
|
|||
|
2 0.215621 5.867346
|
|||
|
3 0.599420 16.311052
|
|||
|
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= 0.599420
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.208348 5.669428
|
|||
|
2 0.215453 5.862783
|
|||
|
3 0.599178 16.304456
|
|||
|
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= 0.599178
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.208355 5.669616
|
|||
|
2 0.215460 5.862962
|
|||
|
3 0.599186 16.304675
|
|||
|
|
|||
|
Converged root to diff. -0.000008 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -198.827080224918973
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6696 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0758 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9242 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0275
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 82 | | 0.010588 |
|
|||
|
| 3 3 | 1 1 | 97 | | -0.010588 |
|
|||
|
| 6 6 | 1 1 | 168 | | -0.013307 |
|
|||
|
| 7 7 | 1 1 | 183 | | 0.013307 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.585670 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.585670 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.354714 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.354714 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9686
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005506
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199924
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.8630 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1258 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8742 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0355
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 82 | | -0.011337 |
|
|||
|
| 3 3 | 1 1 | 97 | | -0.011337 |
|
|||
|
| 5 5 | 1 2 | 140 | | -0.020776 |
|
|||
|
| 6 6 | 1 1 | 168 | | 0.013561 |
|
|||
|
| 7 7 | 1 1 | 183 | | 0.013561 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.569954 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.569954 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.378317 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.378317 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9680
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007095
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199874
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3047 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 11.7702 %
|
|||
|
|
|||
|
Double Excitation Contribution : 88.2298 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3652
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 56 | | 0.096855 |
|
|||
|
| 1 1 | 4 3 | 58 | | 0.081394 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.304677 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.191178 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.191178 |
|
|||
|
| 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | 0.709449 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.326358 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.326358 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9478
|
|||
|
|
|||
|
Printed all single excitations greater than 0.068615
|
|||
|
|
|||
|
Printed all double excitations greater than 0.187861
|
|||
|
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= 0.215460
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.218644 5.949618
|
|||
|
2 0.225296 6.130628
|
|||
|
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= 0.225296
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.218400 5.942971
|
|||
|
2 0.225064 6.124293
|
|||
|
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= 0.225064
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.218406 5.943118
|
|||
|
2 0.225069 6.124441
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -199.201196981793714
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.9431 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0804 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9196 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0284
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 82 | | 0.011058 |
|
|||
|
| 3 3 | 1 1 | 97 | | -0.011058 |
|
|||
|
| 6 6 | 1 1 | 168 | | -0.013756 |
|
|||
|
| 7 7 | 1 1 | 183 | | 0.013756 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.582370 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.582370 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.359412 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.359412 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9681
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005671
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199920
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1244 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1304 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8696 %
|
|||
|
|
|||
|
||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 2 | 1 1 | 82 | | -0.011782 |
|
|||
|
| 3 3 | 1 1 | 97 | | -0.011782 |
|
|||
|
| 5 5 | 1 2 | 140 | | -0.020813 |
|
|||
|
| 6 6 | 1 1 | 168 | | 0.013977 |
|
|||
|
| 7 7 | 1 1 | 183 | | 0.013977 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.567831 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.567831 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.380950 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.380950 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9676
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007223
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199870
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.218406
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.218569 5.947566
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.218569
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.218565 5.947458
|
|||
|
|
|||
|
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -199.207700967415974
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.9475 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0804 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9196 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0284
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 82 | | 0.011058 |
|
|||
|
| 3 3 | 1 1 | 97 | | -0.011058 |
|
|||
|
| 6 6 | 1 1 | 168 | | -0.013759 |
|
|||
|
| 7 7 | 1 1 | 183 | | 0.013759 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.582352 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.582352 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.359434 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.359434 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9681
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005672
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199920
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 184653
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.849007
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8040941974 21.8805161462
|
|||
|
2 0.8168696246 22.2281532053
|
|||
|
3 0.8274562354 22.5162295381
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.622171841003450
|
|||
|
@@ 1 2 -198.609396413761630
|
|||
|
@@ 1 3 -198.598809803004457
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8805 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3655 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.5559 % / 4.0785 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0924
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 82 | | 0.458094 |
|
|||
|
| 3 3 | 1 1 | 97 | | 0.458094 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.591452 |
|
|||
|
| 6 6 | 1 1 | 168 | | 0.269672 |
|
|||
|
| 7 7 | 1 1 | 183 | | 0.269672 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.074766 |
|
|||
|
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.074766 |
|
|||
|
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.065474 |
|
|||
|
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.066286 |
|
|||
|
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.066286 |
|
|||
|
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.062470 |
|
|||
|
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.062470 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9732
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194284
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047474
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2282 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 79.3398 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 5.5728 % / 15.0873 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.9597
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 55 | | 0.431389 |
|
|||
|
| 2 2 | 1 1 | 82 | | -0.406943 |
|
|||
|
| 3 3 | 1 1 | 97 | | -0.406943 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.379945 |
|
|||
|
| 6 6 | 1 1 | 168 | | -0.233838 |
|
|||
|
| 7 7 | 1 1 | 183 | | -0.233838 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.154114 |
|
|||
|
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.176522 |
|
|||
|
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.154114 |
|
|||
|
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.176522 |
|
|||
|
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.169047 |
|
|||
|
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.169047 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9685
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.178146
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.090907
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.5162 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 81.3973 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 5.5546 % / 13.0481 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.0918
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 55 | | 0.699440 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.516842 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.158560 |
|
|||
|
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.138633 |
|
|||
|
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.158560 |
|
|||
|
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.138633 |
|
|||
|
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.177662 |
|
|||
|
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.177662 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9530
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.180441
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.086262
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.827456
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.804194 21.883236
|
|||
|
2 0.817217 22.237594
|
|||
|
3 0.827839 22.526652
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.827839
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.804194 21.883228
|
|||
|
2 0.817212 22.237461
|
|||
|
3 0.827833 22.526491
|
|||
|
|
|||
|
Converged root to diff. 0.000006 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -198.598432716390278
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8832 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5821 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.4760 % / 3.9419 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1782
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 82 | | 0.460860 |
|
|||
|
| 3 3 | 1 1 | 97 | | 0.460860 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.587697 |
|
|||
|
| 6 6 | 1 1 | 168 | | 0.271303 |
|
|||
|
| 7 7 | 1 1 | 183 | | 0.271303 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.072149 |
|
|||
|
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.072149 |
|
|||
|
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.064953 |
|
|||
|
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.066304 |
|
|||
|
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.066304 |
|
|||
|
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.059777 |
|
|||
|
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.059777 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194507
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046553
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2375 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 80.5209 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 5.2308 % / 14.2483 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.0332
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 55 | | 0.444845 |
|
|||
|
| 2 2 | 1 1 | 82 | | -0.399644 |
|
|||
|
| 3 3 | 1 1 | 97 | | -0.399644 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.399571 |
|
|||
|
| 6 6 | 1 1 | 168 | | -0.229457 |
|
|||
|
| 7 7 | 1 1 | 183 | | -0.229457 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.148810 |
|
|||
|
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.170964 |
|
|||
|
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.148810 |
|
|||
|
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.170964 |
|
|||
|
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.163051 |
|
|||
|
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.163051 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9686
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.179467
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.088270
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.5265 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 80.0114 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 5.9823 % / 14.0063 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.0007
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 55 | | 0.698574 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.508948 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.164915 |
|
|||
|
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.145361 |
|
|||
|
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.164915 |
|
|||
|
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.145361 |
|
|||
|
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.184774 |
|
|||
|
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.184774 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9550
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.178898
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.089417
|
|||
|
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= 0.817212
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.804239 21.884454
|
|||
|
2 0.817378 22.241982
|
|||
|
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= 0.817378
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.804239 21.884457
|
|||
|
2 0.817377 22.241957
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -198.608889144233899
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8845 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6812 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.4378 % / 3.8810 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2191
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 82 | | 0.462099 |
|
|||
|
| 3 3 | 1 1 | 97 | | 0.462099 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.585991 |
|
|||
|
| 6 6 | 1 1 | 168 | | 0.272049 |
|
|||
|
| 7 7 | 1 1 | 183 | | 0.272049 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.070863 |
|
|||
|
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.070863 |
|
|||
|
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.064728 |
|
|||
|
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.066298 |
|
|||
|
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.066298 |
|
|||
|
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.058558 |
|
|||
|
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.058558 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194609
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046125
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2420 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 81.0898 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 5.0720 % / 13.8383 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.0708
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 55 | | 0.451098 |
|
|||
|
| 2 2 | 1 1 | 82 | | -0.396036 |
|
|||
|
| 3 3 | 1 1 | 97 | | -0.396036 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.408963 |
|
|||
|
| 6 6 | 1 1 | 168 | | -0.227223 |
|
|||
|
| 7 7 | 1 1 | 183 | | -0.227223 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.146286 |
|
|||
|
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.168150 |
|
|||
|
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.146286 |
|
|||
|
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.168150 |
|
|||
|
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.160035 |
|
|||
|
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.160035 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9686
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.180100
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.086972
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.804239
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.804292 21.885888
|
|||
|
|
|||
|
Converged root to diff. -0.000053 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -198.621974416811156
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8859 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7999 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.3920 % / 3.8080 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2697
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 82 | | 0.463613 |
|
|||
|
| 3 3 | 1 1 | 97 | | 0.463613 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.583921 |
|
|||
|
| 6 6 | 1 1 | 168 | | 0.272893 |
|
|||
|
| 7 7 | 1 1 | 183 | | 0.272893 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.069294 |
|
|||
|
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.069294 |
|
|||
|
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.064459 |
|
|||
|
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.066290 |
|
|||
|
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.066290 |
|
|||
|
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.057029 |
|
|||
|
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.057029 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9741
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194730
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045607
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 87016
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.767314
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.0957212259 2.6047070557
|
|||
|
2 0.5911795340 16.0868134371
|
|||
|
3 0.7641479318 20.7935229655
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -199.330544812467792
|
|||
|
@@ 2 2 -198.835086504380655
|
|||
|
@@ 2 3 -198.662118106590441
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.6047 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 84.7863 %
|
|||
|
|
|||
|
Double Excitation Contribution : 15.2137 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.3607
|
|||
|
|
|||
|
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 | 111 | | 0.912362 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.349240 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
Printed all single excitations greater than 0.184159
|
|||
|
|
|||
|
Printed all double excitations greater than 0.078010
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0868 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 11.1293 %
|
|||
|
|
|||
|
Double Excitation Contribution : 88.8707 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3539
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 47 | | -0.081673 |
|
|||
|
| 5 6 | 1 1 | 111 | | 0.311300 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.899205 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9551
|
|||
|
|
|||
|
Printed all single excitations greater than 0.066721
|
|||
|
|
|||
|
Printed all double excitations greater than 0.188543
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7935 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.9911 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.0089 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3891
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 46 | | 0.614541 |
|
|||
|
| 5 6 | 2 1 | 112 | | -0.728207 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.061186 |
|
|||
|
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | -0.100643 |
|
|||
|
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.098739 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9652
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191824
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056600
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.764148
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.095735 2.605087
|
|||
|
2 0.591288 16.089760
|
|||
|
3 0.764150 20.793567
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -198.662116486739137
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.6051 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 84.7906 %
|
|||
|
|
|||
|
Double Excitation Contribution : 15.2094 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.3611
|
|||
|
|
|||
|
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 | 111 | | 0.912386 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.349178 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
Printed all single excitations greater than 0.184164
|
|||
|
|
|||
|
Printed all double excitations greater than 0.077998
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0898 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 11.1280 %
|
|||
|
|
|||
|
Double Excitation Contribution : 88.8720 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3539
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 47 | | -0.081690 |
|
|||
|
| 5 6 | 1 1 | 111 | | 0.311269 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.899204 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9551
|
|||
|
|
|||
|
Printed all single excitations greater than 0.066717
|
|||
|
|
|||
|
Printed all double excitations greater than 0.188544
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7936 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.9935 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.0065 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3897
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 46 | | 0.614546 |
|
|||
|
| 5 6 | 2 1 | 112 | | -0.728221 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.061181 |
|
|||
|
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | -0.100627 |
|
|||
|
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.098728 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9652
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191826
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056592
|
|||
|
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= 0.591288
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.096498 2.625848
|
|||
|
2 0.596952 16.243879
|
|||
|
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= 0.596952
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.096475 2.625210
|
|||
|
2 0.596776 16.239098
|
|||
|
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= 0.596776
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.096475 2.625229
|
|||
|
2 0.596781 16.239250
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -198.829484559643532
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.6252 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 85.0201 %
|
|||
|
|
|||
|
Double Excitation Contribution : 14.9799 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.3824
|
|||
|
|
|||
|
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 | 111 | | 0.913646 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.346141 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
Printed all single excitations greater than 0.184413
|
|||
|
|
|||
|
Printed all double excitations greater than 0.077408
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.2393 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 11.0786 %
|
|||
|
|
|||
|
Double Excitation Contribution : 88.9214 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3530
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 47 | | -0.083082 |
|
|||
|
| 5 6 | 1 1 | 111 | | 0.309687 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.898940 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9544
|
|||
|
|
|||
|
Printed all single excitations greater than 0.066569
|
|||
|
|
|||
|
Printed all double excitations greater than 0.188596
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.096475
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.098441 2.678722
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.098441
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.098435 2.678541
|
|||
|
|
|||
|
Converged root to diff. 0.000007 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -199.327831461208177
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.6785 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 85.5763 %
|
|||
|
|
|||
|
Double Excitation Contribution : 14.4237 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.4358
|
|||
|
|
|||
|
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 | 111 | | 0.916688 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.338638 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
Printed all single excitations greater than 0.185015
|
|||
|
|
|||
|
Printed all double excitations greater than 0.075957
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 173886
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.736207
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.0650213158 1.7693200069
|
|||
|
2 0.5234507307 14.2438189486
|
|||
|
3 0.7315187253 19.9056370913
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -199.361244722561310
|
|||
|
@@ 2 2 -198.902815307672682
|
|||
|
@@ 2 3 -198.694747313080455
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 1.7693 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8515 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1934 % / 2.9551 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5463
|
|||
|
|
|||
|
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 | 111 | | 0.972609 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.144653 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196826
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035488
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2438 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 21.7928 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.3869 % / 74.8203 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5279
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 47 | | -0.143655 |
|
|||
|
| 1 2 | 4 1 | 49 | | -0.094828 |
|
|||
|
| 5 6 | 1 1 | 111 | | 0.418671 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.832007 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9472
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.093366
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.176870
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9056 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8073 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4428 % / 2.7499 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5065
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 46 | | 0.706012 |
|
|||
|
| 5 6 | 2 1 | 112 | | -0.670179 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | 0.086498 |
|
|||
|
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.052428 |
|
|||
|
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | 0.040151 |
|
|||
|
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.059348 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196781
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035736
|
|||
|
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= 0.731519
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.065032 1.769620
|
|||
|
2 0.523620 14.248424
|
|||
|
3 0.731504 19.905246
|
|||
|
|
|||
|
Converged root to diff. 0.000014 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -198.694761702165039
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 1.7696 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8528 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1934 % / 2.9539 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5474
|
|||
|
|
|||
|
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 | 111 | | 0.972617 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.144611 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196828
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035481
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2484 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 21.7915 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.3873 % / 74.8212 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5279
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 47 | | -0.143703 |
|
|||
|
| 1 2 | 4 1 | 49 | | -0.094850 |
|
|||
|
| 5 6 | 1 1 | 111 | | 0.418628 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.832000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9472
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.093363
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.176871
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9052 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8072 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4428 % / 2.7500 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5064
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 46 | | 0.706012 |
|
|||
|
| 5 6 | 2 1 | 112 | | -0.670182 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | 0.086498 |
|
|||
|
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.052428 |
|
|||
|
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | 0.040149 |
|
|||
|
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.059348 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196781
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035737
|
|||
|
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= 0.523620
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.065720 1.788341
|
|||
|
2 0.530656 14.439898
|
|||
|
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= 0.530656
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.065705 1.787922
|
|||
|
2 0.530433 14.433808
|
|||
|
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= 0.530433
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.065705 1.787930
|
|||
|
2 0.530440 14.433995
|
|||
|
|
|||
|
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -198.895826475197936
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 1.7879 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9112 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1925 % / 2.8963 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6014
|
|||
|
|
|||
|
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 | 111 | | 0.972946 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.142919 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196887
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035150
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4340 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 21.7918 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.3930 % / 74.8152 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5279
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 47 | | -0.146957 |
|
|||
|
| 1 2 | 4 1 | 49 | | -0.095295 |
|
|||
|
| 5 6 | 1 1 | 111 | | 0.416720 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.831255 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9462
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.093363
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.176871
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.065705
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.067078 1.825286
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.067078
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.067078 1.825274
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -199.359188454658181
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 1.8253 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0185 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1911 % / 2.7905 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7044
|
|||
|
|
|||
|
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 | 111 | | 0.973547 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.139728 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196996
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034534
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 87016
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.767314
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.0957212259 2.6047070557
|
|||
|
2 0.5911795340 16.0868134371
|
|||
|
3 0.7641479318 20.7935229655
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -199.330544812467792
|
|||
|
@@ 3 2 -198.835086504380655
|
|||
|
@@ 3 3 -198.662118106590441
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.6047 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 84.7863 %
|
|||
|
|
|||
|
Double Excitation Contribution : 15.2137 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.3607
|
|||
|
|
|||
|
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 | 119 | | 0.912362 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.349240 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
Printed all single excitations greater than 0.184159
|
|||
|
|
|||
|
Printed all double excitations greater than 0.078010
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0868 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 11.1293 %
|
|||
|
|
|||
|
Double Excitation Contribution : 88.8707 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3539
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 55 | | -0.081673 |
|
|||
|
| 5 7 | 1 1 | 119 | | 0.311300 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.899205 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9551
|
|||
|
|
|||
|
Printed all single excitations greater than 0.066721
|
|||
|
|
|||
|
Printed all double excitations greater than 0.188543
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7935 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.9911 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.0089 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3891
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 54 | | 0.614541 |
|
|||
|
| 5 7 | 2 1 | 120 | | -0.728207 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.061186 |
|
|||
|
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | -0.100643 |
|
|||
|
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.098739 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9652
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191824
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056600
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.764148
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.095735 2.605087
|
|||
|
2 0.591288 16.089760
|
|||
|
3 0.764150 20.793567
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -198.662116486739137
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.6051 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 84.7906 %
|
|||
|
|
|||
|
Double Excitation Contribution : 15.2094 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.3611
|
|||
|
|
|||
|
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 | 119 | | 0.912386 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.349178 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
Printed all single excitations greater than 0.184164
|
|||
|
|
|||
|
Printed all double excitations greater than 0.077998
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0898 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 11.1280 %
|
|||
|
|
|||
|
Double Excitation Contribution : 88.8720 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3539
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 55 | | -0.081690 |
|
|||
|
| 5 7 | 1 1 | 119 | | 0.311269 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.899204 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9551
|
|||
|
|
|||
|
Printed all single excitations greater than 0.066717
|
|||
|
|
|||
|
Printed all double excitations greater than 0.188544
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7936 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.9935 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.0065 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3897
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 54 | | 0.614546 |
|
|||
|
| 5 7 | 2 1 | 120 | | -0.728221 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.061181 |
|
|||
|
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | -0.100627 |
|
|||
|
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.098728 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9652
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191826
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056592
|
|||
|
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= 0.591288
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.096498 2.625848
|
|||
|
2 0.596952 16.243879
|
|||
|
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= 0.596952
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.096475 2.625210
|
|||
|
2 0.596776 16.239098
|
|||
|
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= 0.596776
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.096475 2.625229
|
|||
|
2 0.596781 16.239250
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -198.829484559643532
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.6252 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 85.0201 %
|
|||
|
|
|||
|
Double Excitation Contribution : 14.9799 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.3824
|
|||
|
|
|||
|
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 | 119 | | 0.913646 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.346141 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
Printed all single excitations greater than 0.184413
|
|||
|
|
|||
|
Printed all double excitations greater than 0.077408
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.2393 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 11.0786 %
|
|||
|
|
|||
|
Double Excitation Contribution : 88.9214 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3530
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 55 | | -0.083082 |
|
|||
|
| 5 7 | 1 1 | 119 | | 0.309687 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.898940 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9544
|
|||
|
|
|||
|
Printed all single excitations greater than 0.066569
|
|||
|
|
|||
|
Printed all double excitations greater than 0.188596
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.096475
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.098441 2.678722
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.098441
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.098435 2.678541
|
|||
|
|
|||
|
Converged root to diff. 0.000007 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -199.327831461208177
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.6785 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 85.5763 %
|
|||
|
|
|||
|
Double Excitation Contribution : 14.4237 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.4358
|
|||
|
|
|||
|
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 | 119 | | 0.916688 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.338638 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
Printed all single excitations greater than 0.185015
|
|||
|
|
|||
|
Printed all double excitations greater than 0.075957
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 173886
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.736207
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.0650213158 1.7693200069
|
|||
|
2 0.5234507307 14.2438189486
|
|||
|
3 0.7315187253 19.9056370913
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -199.361244722561338
|
|||
|
@@ 3 2 -198.902815307672682
|
|||
|
@@ 3 3 -198.694747313080455
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 1.7693 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8515 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1934 % / 2.9551 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5463
|
|||
|
|
|||
|
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 | 119 | | 0.972609 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.144653 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196826
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035488
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2438 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 21.7928 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.3869 % / 74.8203 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5279
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 55 | | -0.143655 |
|
|||
|
| 1 3 | 4 1 | 57 | | -0.094828 |
|
|||
|
| 5 7 | 1 1 | 119 | | 0.418671 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.832007 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9472
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.093366
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.176870
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9056 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8073 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4428 % / 2.7499 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5065
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 54 | | 0.706012 |
|
|||
|
| 5 7 | 2 1 | 120 | | -0.670179 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | 0.086498 |
|
|||
|
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.052428 |
|
|||
|
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | 0.040151 |
|
|||
|
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.059348 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196781
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035736
|
|||
|
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= 0.731519
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.065032 1.769620
|
|||
|
2 0.523620 14.248424
|
|||
|
3 0.731504 19.905246
|
|||
|
|
|||
|
Converged root to diff. 0.000014 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -198.694761702165039
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 1.7696 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8528 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1934 % / 2.9539 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5474
|
|||
|
|
|||
|
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 | 119 | | 0.972617 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.144611 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196828
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035481
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2484 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 21.7915 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.3873 % / 74.8212 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5279
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 55 | | -0.143703 |
|
|||
|
| 1 3 | 4 1 | 57 | | -0.094850 |
|
|||
|
| 5 7 | 1 1 | 119 | | 0.418628 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.832000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9472
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.093363
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.176871
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9052 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8072 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4428 % / 2.7500 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5064
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 54 | | 0.706012 |
|
|||
|
| 5 7 | 2 1 | 120 | | -0.670182 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | 0.086498 |
|
|||
|
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.052428 |
|
|||
|
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | 0.040149 |
|
|||
|
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.059348 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196781
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035737
|
|||
|
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= 0.523620
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.065720 1.788341
|
|||
|
2 0.530656 14.439898
|
|||
|
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= 0.530656
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.065705 1.787922
|
|||
|
2 0.530433 14.433808
|
|||
|
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= 0.530433
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.065705 1.787930
|
|||
|
2 0.530440 14.433995
|
|||
|
|
|||
|
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -198.895826475197936
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 1.7879 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9112 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1925 % / 2.8963 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6014
|
|||
|
|
|||
|
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 | 119 | | 0.972946 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.142919 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196887
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035150
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4340 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 21.7918 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.3930 % / 74.8152 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5279
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 55 | | -0.146957 |
|
|||
|
| 1 3 | 4 1 | 57 | | -0.095295 |
|
|||
|
| 5 7 | 1 1 | 119 | | 0.416720 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.831255 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9462
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.093363
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.176871
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.065705
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.067078 1.825286
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.067078
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.067078 1.825274
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -199.359188454658181
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 1.8253 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0185 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1911 % / 2.7905 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7044
|
|||
|
|
|||
|
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 | 119 | | 0.973547 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.139728 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196996
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034534
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 82232
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.872869
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1998005345 5.4368491088
|
|||
|
2 0.5863892599 15.9564634476
|
|||
|
3 0.8671136021 23.5953613803
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -199.226465503922753
|
|||
|
@@ 4 2 -198.839876778498478
|
|||
|
@@ 4 3 -198.559152436296273
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.4368 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0370 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9630 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0192
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | -0.007300 |
|
|||
|
| 3 2 | 1 1 | 25 | | -0.007300 |
|
|||
|
| 6 7 | 1 1 | 86 | | 0.009264 |
|
|||
|
| 7 6 | 1 1 | 71 | | 0.009264 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.845884 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.502310 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003848
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199963
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9565 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1284 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8716 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0359
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | 0.021390 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.021390 |
|
|||
|
| 6 7 | 1 1 | 86 | | 0.010254 |
|
|||
|
| 7 6 | 1 1 | 71 | | 0.010254 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.497271 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.839402 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9762
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007167
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199872
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5954 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.5959 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.4041 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5417
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | 0.626812 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.626812 |
|
|||
|
| 6 7 | 1 1 | 86 | | 0.195504 |
|
|||
|
| 7 6 | 1 1 | 71 | | 0.195504 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 111 31 | 4491 | 0.109253 |
|
|||
|
| 3 5 1 6 | 1 9 3 1 | 31 119 | 17259 | 0.109253 |
|
|||
|
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.179400 |
|
|||
|
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.179400 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9749
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186114
|
|||
|
|
|||
|
Printed all double excitations greater than 0.073223
|
|||
|
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= 0.867114
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.199993 5.442090
|
|||
|
2 0.586870 15.969548
|
|||
|
3 0.867121 23.595560
|
|||
|
|
|||
|
Converged root to diff. -0.000007 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -198.559145128173157
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.4421 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0371 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9629 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0193
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | -0.007307 |
|
|||
|
| 3 2 | 1 1 | 25 | | -0.007307 |
|
|||
|
| 6 7 | 1 1 | 86 | | 0.009271 |
|
|||
|
| 7 6 | 1 1 | 71 | | 0.009271 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.845773 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.502487 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003851
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199963
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9695 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1291 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8709 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0360
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | 0.021450 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.021450 |
|
|||
|
| 6 7 | 1 1 | 86 | | 0.010287 |
|
|||
|
| 7 6 | 1 1 | 71 | | 0.010287 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.497403 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.839259 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9762
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007185
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199871
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5956 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.6118 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.3882 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5435
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | 0.626877 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.626877 |
|
|||
|
| 6 7 | 1 1 | 86 | | 0.195499 |
|
|||
|
| 7 6 | 1 1 | 71 | | 0.195499 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 111 31 | 4491 | 0.109174 |
|
|||
|
| 3 5 1 6 | 1 9 3 1 | 31 119 | 17259 | 0.109174 |
|
|||
|
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.179263 |
|
|||
|
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.179263 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9749
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186131
|
|||
|
|
|||
|
Printed all double excitations greater than 0.073180
|
|||
|
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= 0.586870
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.208712 5.679351
|
|||
|
2 0.607863 16.540806
|
|||
|
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= 0.607863
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.208100 5.662698
|
|||
|
2 0.606437 16.501987
|
|||
|
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= 0.606437
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.208142 5.663836
|
|||
|
2 0.606535 16.504655
|
|||
|
|
|||
|
Converged root to diff. -0.000098 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -198.819731118387949
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6638 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0390 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9610 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0198
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | -0.007604 |
|
|||
|
| 3 2 | 1 1 | 25 | | -0.007604 |
|
|||
|
| 6 7 | 1 1 | 86 | | 0.009544 |
|
|||
|
| 7 6 | 1 1 | 71 | | 0.009544 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.841389 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.509286 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003952
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199961
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5047 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1604 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8396 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0401
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | 0.023975 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.023975 |
|
|||
|
| 6 7 | 1 1 | 86 | | 0.011919 |
|
|||
|
| 7 6 | 1 1 | 71 | | 0.011919 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.502262 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.833649 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9740
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008010
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199840
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.208142
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.218823 5.954472
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.218823
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.218559 5.947301
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.218559
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.218566 5.947478
|
|||
|
|
|||
|
Converged root to diff. -0.000007 for root 1 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -199.207700228977643
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.9475 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0415 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9585 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0204
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | -0.007948 |
|
|||
|
| 3 2 | 1 1 | 25 | | -0.007948 |
|
|||
|
| 6 7 | 1 1 | 86 | | 0.009886 |
|
|||
|
| 7 6 | 1 1 | 71 | | 0.009886 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.836680 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.516464 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004076
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199958
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 164364
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.849008
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1892135993 5.1487639472
|
|||
|
2 0.5068587881 13.7923292220
|
|||
|
3 0.8196818529 22.3046778300
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -199.237052439133265
|
|||
|
@@ 4 2 -198.919407250336718
|
|||
|
@@ 4 3 -198.606584185463703
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1488 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1393 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0879 % / 99.7727 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0374
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | -0.012928 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.012928 |
|
|||
|
| 6 7 | 1 1 | 86 | | 0.018574 |
|
|||
|
| 7 6 | 1 1 | 71 | | -0.018574 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.881702 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.433796 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007465
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199861
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7923 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3427 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0942 % / 99.5631 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0586
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | -0.035446 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.035446 |
|
|||
|
| 6 7 | 1 1 | 86 | | -0.013416 |
|
|||
|
| 7 6 | 1 1 | 71 | | 0.013416 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.428782 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.875816 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011708
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199657
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.3047 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0954 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 30.9592 % / 68.9454 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0309
|
|||
|
|
|||
|
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 | 86 | | -0.020437 |
|
|||
|
| 7 6 | 1 1 | 71 | | -0.020436 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 6 2 | 1 9 1 1 | 111 54 | (+) 7849 | -0.381770 |
|
|||
|
| 8 1 6 2 | 1 9 1 1 | 111 54 | (-) 7849 | -0.377655 |
|
|||
|
| 4 5 2 6 | 1 9 1 1 | 46 119 | (+) 17274 | -0.381770 |
|
|||
|
| 4 5 2 6 | 1 9 1 1 | 46 119 | (-) 17274 | 0.377645 |
|
|||
|
| 4 5 6 2 | 1 9 1 1 | 112 54 | (-) 48866 | -0.404468 |
|
|||
|
| 8 1 2 6 | 1 9 1 1 | 46 120 | (-) 58436 | 0.404479 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9512
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006178
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199905
|
|||
|
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= 0.819682
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.190283 5.177851
|
|||
|
2 0.509268 13.857898
|
|||
|
3 0.820684 22.331943
|
|||
|
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= 0.820684
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.190246 5.176868
|
|||
|
2 0.509187 13.855693
|
|||
|
3 0.820650 22.331021
|
|||
|
|
|||
|
Converged root to diff. 0.000034 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -198.605616093119778
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1769 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1403 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0878 % / 99.7719 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0375
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | -0.012995 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.012995 |
|
|||
|
| 6 7 | 1 1 | 86 | | 0.018656 |
|
|||
|
| 7 6 | 1 1 | 71 | | -0.018656 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.880900 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.435331 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007492
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199860
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8557 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3504 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0942 % / 99.5554 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0593
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | -0.035848 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.035848 |
|
|||
|
| 6 7 | 1 1 | 86 | | -0.013702 |
|
|||
|
| 7 6 | 1 1 | 71 | | 0.013702 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.430075 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.874856 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9764
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011839
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199649
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.3310 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0987 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 30.9071 % / 68.9942 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0314
|
|||
|
|
|||
|
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 | 86 | | -0.020821 |
|
|||
|
| 7 6 | 1 1 | 71 | | -0.020821 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 6 2 | 1 9 1 1 | 111 54 | (+) 7849 | -0.381422 |
|
|||
|
| 8 1 6 2 | 1 9 1 1 | 111 54 | (-) 7849 | -0.377938 |
|
|||
|
| 4 5 2 6 | 1 9 1 1 | 46 119 | (+) 17274 | -0.381422 |
|
|||
|
| 4 5 2 6 | 1 9 1 1 | 46 119 | (-) 17274 | 0.377926 |
|
|||
|
| 4 5 6 2 | 1 9 1 1 | 112 54 | (-) 48866 | -0.404541 |
|
|||
|
| 8 1 2 6 | 1 9 1 1 | 46 120 | (-) 58436 | 0.404554 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9512
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006282
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199901
|
|||
|
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= 0.509187
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.200551 5.457258
|
|||
|
2 0.531789 14.470702
|
|||
|
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= 0.531789
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.199860 5.438478
|
|||
|
2 0.530311 14.430506
|
|||
|
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= 0.530311
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.199906 5.439711
|
|||
|
2 0.530408 14.433148
|
|||
|
|
|||
|
Converged root to diff. -0.000097 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -198.895857599349341
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.4397 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1488 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0868 % / 99.7644 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0386
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | -0.013599 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.013599 |
|
|||
|
| 6 7 | 1 1 | 86 | | 0.019313 |
|
|||
|
| 7 6 | 1 1 | 71 | | -0.019313 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.873986 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.448286 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007715
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199851
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4331 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4290 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0940 % / 99.4770 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0656
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | -0.039718 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.039718 |
|
|||
|
| 6 7 | 1 1 | 86 | | -0.016371 |
|
|||
|
| 7 6 | 1 1 | 71 | | 0.016371 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.440870 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.866471 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9741
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013100
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199571
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.199906
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.209274 5.694641
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.209274
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.209028 5.687950
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.209028
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.209035 5.688126
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 1 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -199.217231247859019
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6881 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1568 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0860 % / 99.7573 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0396
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | -0.014143 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.014143 |
|
|||
|
| 6 7 | 1 1 | 86 | | 0.019906 |
|
|||
|
| 7 6 | 1 1 | 71 | | -0.019906 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.868325 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.458554 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007919
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199843
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 91836
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.841416
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4560221342 12.4089935010
|
|||
|
2 0.5637905165 15.3415203572
|
|||
|
3 0.6377153999 17.3531187637
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.970243904229477
|
|||
|
@@ 5 2 -198.862475521937853
|
|||
|
@@ 5 3 -198.788550638478142
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4090 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0933 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9067 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0156
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 57 | | 0.899932 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.105830 |
|
|||
|
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.165652 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.165652 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9359
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189835
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062950
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3415 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1330 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8670 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0365
|
|||
|
|
|||
|
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 | 169 | | 0.021237 |
|
|||
|
| 3 7 | 1 1 | 184 | | -0.021237 |
|
|||
|
| 6 2 | 1 1 | 85 | | 0.011468 |
|
|||
|
| 7 3 | 1 1 | 100 | | -0.011468 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.689037 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.689037 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9750
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007294
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199867
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3531 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 6.6627 %
|
|||
|
|
|||
|
Double Excitation Contribution : 93.3373 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2672
|
|||
|
|
|||
|
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 | | 0.144490 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.206732 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.653114 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.653114 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9575
|
|||
|
|
|||
|
Printed all single excitations greater than 0.051625
|
|||
|
|
|||
|
Printed all double excitations greater than 0.193222
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.637715
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.459712 12.509397
|
|||
|
2 0.579836 15.778131
|
|||
|
3 0.651326 17.723481
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.651326
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.459488 12.503299
|
|||
|
2 0.578839 15.751022
|
|||
|
3 0.650480 17.700448
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.650480
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.459501 12.503652
|
|||
|
2 0.578902 15.752724
|
|||
|
3 0.650533 17.701891
|
|||
|
|
|||
|
Converged root to diff. -0.000053 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -198.775733484474443
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5037 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.5520 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.4480 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0958
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 57 | | 0.900145 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.107353 |
|
|||
|
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.157707 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.157707 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9336
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190318
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061475
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7527 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1611 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8389 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0402
|
|||
|
|
|||
|
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 | 169 | | 0.023770 |
|
|||
|
| 3 7 | 1 1 | 184 | | -0.023770 |
|
|||
|
| 6 2 | 1 1 | 85 | | 0.012383 |
|
|||
|
| 7 3 | 1 1 | 100 | | -0.012383 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.687756 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.687756 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008027
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199839
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.7019 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 6.1844 %
|
|||
|
|
|||
|
Double Excitation Contribution : 93.8156 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2567
|
|||
|
|
|||
|
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 | | 0.148174 |
|
|||
|
| 5 1 | 1 3 | 57 | | 0.192793 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.653856 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.653856 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9561
|
|||
|
|
|||
|
Printed all single excitations greater than 0.049737
|
|||
|
|
|||
|
Printed all double excitations greater than 0.193717
|
|||
|
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= 0.578902
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.460652 12.534979
|
|||
|
2 0.584029 15.892240
|
|||
|
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= 0.584029
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.460573 12.532816
|
|||
|
2 0.583671 15.882491
|
|||
|
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= 0.583671
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.460578 12.532957
|
|||
|
2 0.583696 15.883177
|
|||
|
|
|||
|
Converged root to diff. -0.000025 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -198.842570002360389
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5330 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6862 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3138 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1204
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 57 | | 0.900161 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.107801 |
|
|||
|
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.155309 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.155309 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9328
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190459
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061037
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8832 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1710 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8290 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0414
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 169 | | 0.024606 |
|
|||
|
| 3 7 | 1 1 | 184 | | -0.024606 |
|
|||
|
| 6 2 | 1 1 | 85 | | 0.012683 |
|
|||
|
| 7 3 | 1 1 | 100 | | -0.012683 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.687340 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.687340 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008270
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199829
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.460578
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.462404 12.582654
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.462404
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.462380 12.582009
|
|||
|
|
|||
|
Converged root to diff. 0.000024 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -198.963885704050000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5820 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9001 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0999 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1606
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 57 | | 0.900094 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.108491 |
|
|||
|
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.151406 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.151406 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9316
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190683
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060332
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 183474
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.385182
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1434446246 3.9033267919
|
|||
|
2 0.2359902398 6.4216210862
|
|||
|
3 0.2377444989 6.4693569042
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -199.282821413828117
|
|||
|
@@ 5 2 -199.190275798550715
|
|||
|
@@ 5 3 -199.188521539464574
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9033 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4042 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1181 % / 0.4777 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.9164
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 57 | | 0.982975 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003170 |
|
|||
|
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | -0.009067 |
|
|||
|
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.009801 |
|
|||
|
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.008321 |
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.009625 |
|
|||
|
| 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.003985 |
|
|||
|
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005648 |
|
|||
|
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.005180 |
|
|||
|
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008438 |
|
|||
|
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | -0.003672 |
|
|||
|
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008438 |
|
|||
|
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | -0.003672 |
|
|||
|
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.011612 |
|
|||
|
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.007874 |
|
|||
|
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.010341 |
|
|||
|
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.004108 |
|
|||
|
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.005025 |
|
|||
|
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.005025 |
|
|||
|
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.007804 |
|
|||
|
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.004048 |
|
|||
|
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010162 |
|
|||
|
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011470 |
|
|||
|
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.004540 |
|
|||
|
| 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.007246 |
|
|||
|
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.004241 |
|
|||
|
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.005280 |
|
|||
|
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003833 |
|
|||
|
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003643 |
|
|||
|
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.004040 |
|
|||
|
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.005077 |
|
|||
|
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003125 |
|
|||
|
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003616 |
|
|||
|
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006181 |
|
|||
|
| 1 1 5 1 | 3 2 2 2 | 144 29 | (-) 5688 | 0.003201 |
|
|||
|
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003616 |
|
|||
|
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006181 |
|
|||
|
| 1 1 5 1 | 18 2 2 2 | 159 29 | (-) 5703 | 0.003201 |
|
|||
|
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003643 |
|
|||
|
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.004040 |
|
|||
|
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.005077 |
|
|||
|
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003125 |
|
|||
|
| 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004256 |
|
|||
|
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003116 |
|
|||
|
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.008897 |
|
|||
|
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.004328 |
|
|||
|
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003783 |
|
|||
|
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003267 |
|
|||
|
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.004102 |
|
|||
|
| 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003173 |
|
|||
|
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.004328 |
|
|||
|
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003783 |
|
|||
|
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003267 |
|
|||
|
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.004102 |
|
|||
|
| 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003173 |
|
|||
|
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003659 |
|
|||
|
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | 0.003485 |
|
|||
|
| 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003262 |
|
|||
|
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003632 |
|
|||
|
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.004904 |
|
|||
|
| 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003132 |
|
|||
|
| 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004077 |
|
|||
|
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.004210 |
|
|||
|
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005429 |
|
|||
|
| 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003864 |
|
|||
|
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003441 |
|
|||
|
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.004360 |
|
|||
|
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.004065 |
|
|||
|
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.005161 |
|
|||
|
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.008231 |
|
|||
|
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003632 |
|
|||
|
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.004904 |
|
|||
|
| 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003132 |
|
|||
|
| 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004077 |
|
|||
|
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.004210 |
|
|||
|
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005429 |
|
|||
|
| 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003864 |
|
|||
|
| 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003262 |
|
|||
|
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003441 |
|
|||
|
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.004360 |
|
|||
|
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.005161 |
|
|||
|
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.008231 |
|
|||
|
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.004065 |
|
|||
|
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007777 |
|
|||
|
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.004063 |
|
|||
|
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004809 |
|
|||
|
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003863 |
|
|||
|
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009724 |
|
|||
|
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003909 |
|
|||
|
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003859 |
|
|||
|
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.012825 |
|
|||
|
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.004384 |
|
|||
|
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.003642 |
|
|||
|
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.004894 |
|
|||
|
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007777 |
|
|||
|
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.004063 |
|
|||
|
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004809 |
|
|||
|
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003863 |
|
|||
|
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009724 |
|
|||
|
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003909 |
|
|||
|
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003859 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.012825 |
|
|||
|
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.004384 |
|
|||
|
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.003642 |
|
|||
|
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.004894 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199403
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003088
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4216 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1930 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0817 % / 99.7253 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0440
|
|||
|
|
|||
|
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 | 169 | | 0.023807 |
|
|||
|
| 3 7 | 1 1 | 184 | | -0.023807 |
|
|||
|
| 6 2 | 1 1 | 85 | | -0.014665 |
|
|||
|
| 7 3 | 1 1 | 100 | | 0.014665 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.695055 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.695055 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008787
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199807
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4694 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7084 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0800 % / 99.2116 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0845
|
|||
|
|
|||
|
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 | 169 | | -0.023356 |
|
|||
|
| 3 7 | 1 1 | 184 | | -0.023356 |
|
|||
|
| 5 1 | 1 3 | 57 | | -0.070396 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.693216 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.693216 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.016833
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199290
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.237744
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.143665 3.909337
|
|||
|
2 0.239463 6.516111
|
|||
|
3 0.241202 6.563438
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.241202
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.143662 3.909231
|
|||
|
2 0.239384 6.513962
|
|||
|
3 0.241123 6.561299
|
|||
|
|
|||
|
Converged root to diff. 0.000079 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -199.185142737442590
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9092 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4078 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1179 % / 0.4743 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.9564
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 57 | | 0.982982 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003169 |
|
|||
|
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | -0.009044 |
|
|||
|
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.009775 |
|
|||
|
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.008310 |
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.009615 |
|
|||
|
| 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.003979 |
|
|||
|
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005645 |
|
|||
|
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.005178 |
|
|||
|
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008428 |
|
|||
|
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | -0.003676 |
|
|||
|
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008428 |
|
|||
|
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | -0.003676 |
|
|||
|
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.011597 |
|
|||
|
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.007860 |
|
|||
|
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.010307 |
|
|||
|
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.004109 |
|
|||
|
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.005006 |
|
|||
|
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.005006 |
|
|||
|
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.007794 |
|
|||
|
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.004041 |
|
|||
|
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010140 |
|
|||
|
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011459 |
|
|||
|
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.004537 |
|
|||
|
| 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.007243 |
|
|||
|
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.004227 |
|
|||
|
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.005270 |
|
|||
|
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003827 |
|
|||
|
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003621 |
|
|||
|
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.004025 |
|
|||
|
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.005058 |
|
|||
|
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003121 |
|
|||
|
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003615 |
|
|||
|
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006172 |
|
|||
|
| 1 1 5 1 | 3 2 2 2 | 144 29 | (-) 5688 | 0.003199 |
|
|||
|
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003615 |
|
|||
|
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006172 |
|
|||
|
| 1 1 5 1 | 18 2 2 2 | 159 29 | (-) 5703 | 0.003199 |
|
|||
|
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003621 |
|
|||
|
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.004025 |
|
|||
|
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.005058 |
|
|||
|
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003121 |
|
|||
|
| 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004259 |
|
|||
|
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003111 |
|
|||
|
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.008871 |
|
|||
|
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.004330 |
|
|||
|
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003782 |
|
|||
|
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003265 |
|
|||
|
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.004109 |
|
|||
|
| 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003174 |
|
|||
|
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.004330 |
|
|||
|
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003782 |
|
|||
|
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003265 |
|
|||
|
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.004109 |
|
|||
|
| 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003174 |
|
|||
|
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003664 |
|
|||
|
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | 0.003487 |
|
|||
|
| 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003262 |
|
|||
|
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003615 |
|
|||
|
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.004897 |
|
|||
|
| 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003126 |
|
|||
|
| 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004083 |
|
|||
|
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.004205 |
|
|||
|
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005436 |
|
|||
|
| 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003860 |
|
|||
|
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003440 |
|
|||
|
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.004360 |
|
|||
|
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.004061 |
|
|||
|
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.005153 |
|
|||
|
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.008213 |
|
|||
|
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003615 |
|
|||
|
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.004897 |
|
|||
|
| 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003126 |
|
|||
|
| 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004083 |
|
|||
|
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.004205 |
|
|||
|
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005436 |
|
|||
|
| 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003860 |
|
|||
|
| 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003262 |
|
|||
|
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003440 |
|
|||
|
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.004360 |
|
|||
|
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.005153 |
|
|||
|
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.008213 |
|
|||
|
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.004061 |
|
|||
|
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007751 |
|
|||
|
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.004060 |
|
|||
|
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004797 |
|
|||
|
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003857 |
|
|||
|
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009690 |
|
|||
|
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003908 |
|
|||
|
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003845 |
|
|||
|
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.012381 |
|
|||
|
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.004313 |
|
|||
|
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.003624 |
|
|||
|
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.004886 |
|
|||
|
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007751 |
|
|||
|
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.004060 |
|
|||
|
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004797 |
|
|||
|
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003857 |
|
|||
|
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009690 |
|
|||
|
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003908 |
|
|||
|
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003845 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.012381 |
|
|||
|
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.004313 |
|
|||
|
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.003624 |
|
|||
|
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.004886 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199407
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003078
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5140 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1977 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0813 % / 99.7210 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0445
|
|||
|
|
|||
|
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 | 169 | | 0.024181 |
|
|||
|
| 3 7 | 1 1 | 184 | | -0.024181 |
|
|||
|
| 6 2 | 1 1 | 85 | | -0.014822 |
|
|||
|
| 7 3 | 1 1 | 100 | | 0.014822 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.694997 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.694997 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008892
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199802
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5613 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6832 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0796 % / 99.2372 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0829
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 169 | | -0.023759 |
|
|||
|
| 3 7 | 1 1 | 184 | | -0.023759 |
|
|||
|
| 5 1 | 1 3 | 57 | | -0.068265 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.693263 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.693263 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.016531
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199316
|
|||
|
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= 0.239384
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.143664 3.909286
|
|||
|
2 0.239425 6.515093
|
|||
|
|
|||
|
Converged root to diff. -0.000042 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -199.186840783127224
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9093 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4078 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1179 % / 0.4743 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.9564
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 57 | | 0.982982 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003169 |
|
|||
|
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | -0.009044 |
|
|||
|
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.009775 |
|
|||
|
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.008310 |
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.009615 |
|
|||
|
| 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.003979 |
|
|||
|
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005645 |
|
|||
|
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.005178 |
|
|||
|
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008428 |
|
|||
|
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | -0.003676 |
|
|||
|
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008428 |
|
|||
|
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | -0.003676 |
|
|||
|
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.011597 |
|
|||
|
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.007860 |
|
|||
|
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.010307 |
|
|||
|
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.004109 |
|
|||
|
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.005006 |
|
|||
|
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.005006 |
|
|||
|
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.007794 |
|
|||
|
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.004041 |
|
|||
|
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010140 |
|
|||
|
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011459 |
|
|||
|
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.004537 |
|
|||
|
| 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.007243 |
|
|||
|
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.004227 |
|
|||
|
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.005270 |
|
|||
|
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003827 |
|
|||
|
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003621 |
|
|||
|
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.004025 |
|
|||
|
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.005058 |
|
|||
|
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003121 |
|
|||
|
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003615 |
|
|||
|
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006172 |
|
|||
|
| 1 1 5 1 | 3 2 2 2 | 144 29 | (-) 5688 | 0.003199 |
|
|||
|
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003615 |
|
|||
|
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006172 |
|
|||
|
| 1 1 5 1 | 18 2 2 2 | 159 29 | (-) 5703 | 0.003199 |
|
|||
|
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003621 |
|
|||
|
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.004025 |
|
|||
|
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.005058 |
|
|||
|
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003121 |
|
|||
|
| 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004259 |
|
|||
|
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003111 |
|
|||
|
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.008871 |
|
|||
|
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.004330 |
|
|||
|
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003782 |
|
|||
|
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003265 |
|
|||
|
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.004109 |
|
|||
|
| 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003174 |
|
|||
|
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.004330 |
|
|||
|
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003782 |
|
|||
|
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003265 |
|
|||
|
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.004109 |
|
|||
|
| 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003174 |
|
|||
|
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003664 |
|
|||
|
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | 0.003487 |
|
|||
|
| 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003262 |
|
|||
|
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003615 |
|
|||
|
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.004897 |
|
|||
|
| 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003126 |
|
|||
|
| 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004083 |
|
|||
|
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.004205 |
|
|||
|
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005436 |
|
|||
|
| 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003860 |
|
|||
|
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003440 |
|
|||
|
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.004360 |
|
|||
|
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.004061 |
|
|||
|
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.005153 |
|
|||
|
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.008213 |
|
|||
|
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003615 |
|
|||
|
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.004897 |
|
|||
|
| 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003126 |
|
|||
|
| 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004083 |
|
|||
|
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.004205 |
|
|||
|
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005436 |
|
|||
|
| 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003860 |
|
|||
|
| 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003262 |
|
|||
|
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003440 |
|
|||
|
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.004360 |
|
|||
|
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.005153 |
|
|||
|
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.008213 |
|
|||
|
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.004061 |
|
|||
|
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007751 |
|
|||
|
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.004060 |
|
|||
|
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004797 |
|
|||
|
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003857 |
|
|||
|
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009690 |
|
|||
|
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003908 |
|
|||
|
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003845 |
|
|||
|
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.012381 |
|
|||
|
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.004313 |
|
|||
|
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.003624 |
|
|||
|
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.004886 |
|
|||
|
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007751 |
|
|||
|
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.004060 |
|
|||
|
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004797 |
|
|||
|
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003857 |
|
|||
|
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009690 |
|
|||
|
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003908 |
|
|||
|
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003845 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.012381 |
|
|||
|
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.004313 |
|
|||
|
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.003624 |
|
|||
|
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.004886 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199407
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003078
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5151 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1977 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0813 % / 99.7210 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0445
|
|||
|
|
|||
|
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 | 169 | | 0.024181 |
|
|||
|
| 3 7 | 1 1 | 184 | | -0.024181 |
|
|||
|
| 6 2 | 1 1 | 85 | | -0.014822 |
|
|||
|
| 7 3 | 1 1 | 100 | | 0.014822 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.694997 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.694997 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008892
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199802
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.143664
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.143799 3.912967
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.143799
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.143799 3.912963
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -199.282467285048256
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9130 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4090 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1177 % / 0.4733 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.9699
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 57 | | 0.982981 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003169 |
|
|||
|
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | -0.009028 |
|
|||
|
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.009759 |
|
|||
|
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.008303 |
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.009608 |
|
|||
|
| 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.003975 |
|
|||
|
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005643 |
|
|||
|
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.005177 |
|
|||
|
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008420 |
|
|||
|
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | -0.003676 |
|
|||
|
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008420 |
|
|||
|
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | -0.003676 |
|
|||
|
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.011588 |
|
|||
|
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.007851 |
|
|||
|
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.010281 |
|
|||
|
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.004108 |
|
|||
|
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004996 |
|
|||
|
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004996 |
|
|||
|
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.007785 |
|
|||
|
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.004036 |
|
|||
|
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010126 |
|
|||
|
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011452 |
|
|||
|
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.004535 |
|
|||
|
| 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.007240 |
|
|||
|
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.004219 |
|
|||
|
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.005263 |
|
|||
|
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003825 |
|
|||
|
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003607 |
|
|||
|
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.004015 |
|
|||
|
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.005048 |
|
|||
|
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003119 |
|
|||
|
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003613 |
|
|||
|
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006169 |
|
|||
|
| 1 1 5 1 | 3 2 2 2 | 144 29 | (-) 5688 | 0.003199 |
|
|||
|
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003613 |
|
|||
|
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006169 |
|
|||
|
| 1 1 5 1 | 18 2 2 2 | 159 29 | (-) 5703 | 0.003199 |
|
|||
|
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003607 |
|
|||
|
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.004015 |
|
|||
|
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.005048 |
|
|||
|
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003119 |
|
|||
|
| 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004260 |
|
|||
|
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003107 |
|
|||
|
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.008855 |
|
|||
|
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.004329 |
|
|||
|
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003781 |
|
|||
|
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003263 |
|
|||
|
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.004112 |
|
|||
|
| 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003175 |
|
|||
|
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.004329 |
|
|||
|
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003781 |
|
|||
|
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003263 |
|
|||
|
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.004112 |
|
|||
|
| 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003175 |
|
|||
|
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003667 |
|
|||
|
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | 0.003489 |
|
|||
|
| 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003262 |
|
|||
|
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003606 |
|
|||
|
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.004895 |
|
|||
|
| 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003123 |
|
|||
|
| 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004086 |
|
|||
|
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.004202 |
|
|||
|
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005440 |
|
|||
|
| 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003857 |
|
|||
|
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003440 |
|
|||
|
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.004360 |
|
|||
|
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.004061 |
|
|||
|
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.005147 |
|
|||
|
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.008206 |
|
|||
|
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003606 |
|
|||
|
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.004895 |
|
|||
|
| 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003123 |
|
|||
|
| 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004086 |
|
|||
|
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.004202 |
|
|||
|
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005440 |
|
|||
|
| 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003857 |
|
|||
|
| 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003262 |
|
|||
|
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003440 |
|
|||
|
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.004360 |
|
|||
|
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.005147 |
|
|||
|
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.008206 |
|
|||
|
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.004061 |
|
|||
|
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007728 |
|
|||
|
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.004057 |
|
|||
|
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004791 |
|
|||
|
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003855 |
|
|||
|
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009660 |
|
|||
|
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003908 |
|
|||
|
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003836 |
|
|||
|
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.012320 |
|
|||
|
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.004288 |
|
|||
|
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.003614 |
|
|||
|
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.004881 |
|
|||
|
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007728 |
|
|||
|
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.004057 |
|
|||
|
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004791 |
|
|||
|
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003855 |
|
|||
|
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009660 |
|
|||
|
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003908 |
|
|||
|
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003836 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.012320 |
|
|||
|
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.004288 |
|
|||
|
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.003614 |
|
|||
|
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.004881 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199408
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003075
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 87016
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.703195
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1489241552 4.0524324045
|
|||
|
2 0.5356144826 14.5748114738
|
|||
|
3 0.7001815788 19.0529099567
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -199.277341883223727
|
|||
|
@@ 6 2 -198.890651555816987
|
|||
|
@@ 6 3 -198.726084459621092
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0524 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 73.1329 %
|
|||
|
|
|||
|
Double Excitation Contribution : 26.8671 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.6499
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 46 | | 0.847483 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.484122 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9760
|
|||
|
|
|||
|
Printed all single excitations greater than 0.171036
|
|||
|
|
|||
|
Printed all double excitations greater than 0.103667
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5748 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 21.7271 %
|
|||
|
|
|||
|
Double Excitation Contribution : 78.2729 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5269
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 46 | | 0.447589 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.838117 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9501
|
|||
|
|
|||
|
Printed all single excitations greater than 0.093225
|
|||
|
|
|||
|
Printed all double excitations greater than 0.176944
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.0529 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1211 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8789 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2035
|
|||
|
|
|||
|
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 | 112 | | 0.939081 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.189025 |
|
|||
|
| 6 1 1 1 | 14 8 1 3 | 14 62 | 37828 | 0.071150 |
|
|||
|
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.061455 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9625
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190915
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059595
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.700182
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.148946 4.053033
|
|||
|
2 0.535708 14.577366
|
|||
|
3 0.700181 19.052898
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -198.726084903795169
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0530 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 73.1423 %
|
|||
|
|
|||
|
Double Excitation Contribution : 26.8577 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.6503
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 46 | | 0.847538 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.484023 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9760
|
|||
|
|
|||
|
Printed all single excitations greater than 0.171047
|
|||
|
|
|||
|
Printed all double excitations greater than 0.103649
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5774 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 21.7224 %
|
|||
|
|
|||
|
Double Excitation Contribution : 78.2776 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5268
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 46 | | 0.447531 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.838138 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9501
|
|||
|
|
|||
|
Printed all single excitations greater than 0.093215
|
|||
|
|
|||
|
Printed all double excitations greater than 0.176949
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.0529 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1243 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8757 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2042
|
|||
|
|
|||
|
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 | 112 | | 0.939100 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.188984 |
|
|||
|
| 6 1 1 1 | 14 8 1 3 | 14 62 | 37828 | 0.071147 |
|
|||
|
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.061436 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9625
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190918
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059584
|
|||
|
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= 0.535708
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.150117 4.084893
|
|||
|
2 0.540657 14.712035
|
|||
|
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= 0.540657
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.150083 4.083970
|
|||
|
2 0.540517 14.708218
|
|||
|
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= 0.540517
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.150084 4.083996
|
|||
|
2 0.540521 14.708329
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -198.885744889558140
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0840 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 73.6344 %
|
|||
|
|
|||
|
Double Excitation Contribution : 26.3656 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.6712
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 46 | | 0.850422 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.479092 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
Printed all single excitations greater than 0.171621
|
|||
|
|
|||
|
Printed all double excitations greater than 0.102695
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7083 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 21.4958 %
|
|||
|
|
|||
|
Double Excitation Contribution : 78.5042 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5233
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 46 | | 0.444570 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.839060 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9496
|
|||
|
|
|||
|
Printed all single excitations greater than 0.092727
|
|||
|
|
|||
|
Printed all double excitations greater than 0.177205
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.150084
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.152560 4.151362
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.152560
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.152544 4.150930
|
|||
|
|
|||
|
Converged root to diff. 0.000016 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -199.273722179679794
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1509 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 74.6333 %
|
|||
|
|
|||
|
Double Excitation Contribution : 25.3667 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.7153
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 46 | | 0.856241 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.468902 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9762
|
|||
|
|
|||
|
Printed all single excitations greater than 0.172781
|
|||
|
|
|||
|
Printed all double excitations greater than 0.100731
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 173886
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.685949
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1395887269 3.7984024787
|
|||
|
2 0.4505060139 12.2588922335
|
|||
|
3 0.6834632185 18.5979802310
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -199.286677311506736
|
|||
|
@@ 6 2 -198.975760024480280
|
|||
|
@@ 6 3 -198.742802819929807
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.7984 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0083 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1408 % / 5.8509 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9610
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 46 | | 0.958833 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.222819 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193916
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048956
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2589 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 40.9717 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.1621 % / 56.8662 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8331
|
|||
|
|
|||
|
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 | 113 | | -0.146013 |
|
|||
|
| 5 2 | 1 1 | 46 | | 0.603909 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.717827 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9494
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.128018
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.153660
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5980 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0802 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6826 % / 2.2372 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7662
|
|||
|
|
|||
|
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 | 112 | | 0.957545 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.092509 |
|
|||
|
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.059552 |
|
|||
|
| 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.046570 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9650
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197059
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034175
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.683463
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.139596 3.798592
|
|||
|
2 0.450589 12.261143
|
|||
|
3 0.683447 18.597537
|
|||
|
|
|||
|
Converged root to diff. 0.000016 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -198.742819090706917
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.7986 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0105 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1408 % / 5.8487 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9618
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 46 | | 0.958844 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.222769 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193918
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048947
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2611 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 40.9683 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.1622 % / 56.8695 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8331
|
|||
|
|
|||
|
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 | 113 | | -0.146015 |
|
|||
|
| 5 2 | 1 1 | 46 | | 0.603881 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.717849 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9494
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.128013
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.153664
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5975 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0802 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6826 % / 2.2372 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7662
|
|||
|
|
|||
|
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 | 112 | | 0.957545 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.092510 |
|
|||
|
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.059552 |
|
|||
|
| 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.046570 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9650
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197059
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034175
|
|||
|
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= 0.450589
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.140802 3.831420
|
|||
|
2 0.458135 12.466498
|
|||
|
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= 0.458135
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.140773 3.830615
|
|||
|
2 0.457907 12.460288
|
|||
|
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= 0.457907
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.140773 3.830631
|
|||
|
2 0.457914 12.460469
|
|||
|
|
|||
|
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -198.968352209645872
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8306 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2231 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1408 % / 5.6361 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0386
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 46 | | 0.959988 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.218174 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194137
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048070
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4605 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 40.5186 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.1676 % / 57.3137 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8253
|
|||
|
|
|||
|
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 | 113 | | -0.149922 |
|
|||
|
| 5 2 | 1 1 | 46 | | 0.598742 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.720236 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9485
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.127309
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.154248
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.140773
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.142239 3.870518
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.142239
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.142239 3.870520
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -199.284027054895859
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8705 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4641 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1410 % / 5.3949 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1309
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 46 | | 0.961276 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.212831 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194385
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047057
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 87016
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.703195
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1489241552 4.0524324045
|
|||
|
2 0.5356144826 14.5748114738
|
|||
|
3 0.7001815788 19.0529099567
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -199.277341883223727
|
|||
|
@@ 7 2 -198.890651555816987
|
|||
|
@@ 7 3 -198.726084459621092
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0524 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 73.1329 %
|
|||
|
|
|||
|
Double Excitation Contribution : 26.8671 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.6499
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 54 | | 0.847483 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.484122 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9760
|
|||
|
|
|||
|
Printed all single excitations greater than 0.171036
|
|||
|
|
|||
|
Printed all double excitations greater than 0.103667
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5748 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 21.7271 %
|
|||
|
|
|||
|
Double Excitation Contribution : 78.2729 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5269
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 54 | | 0.447589 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.838117 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9501
|
|||
|
|
|||
|
Printed all single excitations greater than 0.093225
|
|||
|
|
|||
|
Printed all double excitations greater than 0.176944
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.0529 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1211 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8789 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2035
|
|||
|
|
|||
|
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 | 120 | | 0.939081 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.189025 |
|
|||
|
| 1 1 7 1 | 11 18 1 3 | 130 72 | 54004 | 0.071150 |
|
|||
|
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.061455 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9625
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190915
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059595
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.700182
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.148946 4.053033
|
|||
|
2 0.535708 14.577366
|
|||
|
3 0.700181 19.052898
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -198.726084903795197
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0530 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 73.1423 %
|
|||
|
|
|||
|
Double Excitation Contribution : 26.8577 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.6503
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 54 | | 0.847538 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.484023 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9760
|
|||
|
|
|||
|
Printed all single excitations greater than 0.171047
|
|||
|
|
|||
|
Printed all double excitations greater than 0.103649
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5774 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 21.7224 %
|
|||
|
|
|||
|
Double Excitation Contribution : 78.2776 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5268
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 54 | | 0.447531 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.838138 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9501
|
|||
|
|
|||
|
Printed all single excitations greater than 0.093215
|
|||
|
|
|||
|
Printed all double excitations greater than 0.176949
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.0529 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1243 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8757 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2042
|
|||
|
|
|||
|
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 | 120 | | 0.939100 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.188984 |
|
|||
|
| 1 1 7 1 | 11 18 1 3 | 130 72 | 54004 | 0.071147 |
|
|||
|
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.061436 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9625
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190918
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059584
|
|||
|
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= 0.535708
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.150117 4.084893
|
|||
|
2 0.540657 14.712035
|
|||
|
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= 0.540657
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.150083 4.083970
|
|||
|
2 0.540517 14.708218
|
|||
|
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= 0.540517
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.150084 4.083996
|
|||
|
2 0.540521 14.708329
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -198.885744889558168
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0840 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 73.6344 %
|
|||
|
|
|||
|
Double Excitation Contribution : 26.3656 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.6712
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 54 | | 0.850422 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.479092 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
Printed all single excitations greater than 0.171621
|
|||
|
|
|||
|
Printed all double excitations greater than 0.102695
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7083 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 21.4958 %
|
|||
|
|
|||
|
Double Excitation Contribution : 78.5042 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5233
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 54 | | 0.444570 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.839060 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9496
|
|||
|
|
|||
|
Printed all single excitations greater than 0.092727
|
|||
|
|
|||
|
Printed all double excitations greater than 0.177205
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.150084
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.152560 4.151362
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.152560
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.152544 4.150930
|
|||
|
|
|||
|
Converged root to diff. 0.000016 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -199.273722179679794
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1509 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 74.6333 %
|
|||
|
|
|||
|
Double Excitation Contribution : 25.3667 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.7153
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 54 | | 0.856241 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.468902 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9762
|
|||
|
|
|||
|
Printed all single excitations greater than 0.172781
|
|||
|
|
|||
|
Printed all double excitations greater than 0.100731
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 173886
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.685949
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1395887269 3.7984024787
|
|||
|
2 0.4505060139 12.2588922335
|
|||
|
3 0.6834632185 18.5979802310
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -199.286677311506736
|
|||
|
@@ 7 2 -198.975760024480309
|
|||
|
@@ 7 3 -198.742802819929835
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.7984 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0083 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1408 % / 5.8509 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9610
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 54 | | 0.958833 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.222819 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193916
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048956
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2589 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 40.9717 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.1621 % / 56.8662 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8331
|
|||
|
|
|||
|
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 | 121 | | -0.146013 |
|
|||
|
| 5 3 | 1 1 | 54 | | 0.603909 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.717827 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9494
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.128018
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.153660
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5980 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0802 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6826 % / 2.2372 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7662
|
|||
|
|
|||
|
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 | 120 | | 0.957545 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.092509 |
|
|||
|
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.059552 |
|
|||
|
| 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.046570 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9650
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197059
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034175
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.683463
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.139596 3.798592
|
|||
|
2 0.450589 12.261143
|
|||
|
3 0.683447 18.597537
|
|||
|
|
|||
|
Converged root to diff. 0.000016 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -198.742819090706917
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.7986 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0105 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1408 % / 5.8487 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9618
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 54 | | 0.958844 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.222769 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193918
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048947
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2611 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 40.9683 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.1622 % / 56.8695 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8331
|
|||
|
|
|||
|
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 | 121 | | -0.146015 |
|
|||
|
| 5 3 | 1 1 | 54 | | 0.603881 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.717849 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9494
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.128013
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.153664
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5975 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0802 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6826 % / 2.2372 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7662
|
|||
|
|
|||
|
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 | 120 | | 0.957545 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.092510 |
|
|||
|
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.059552 |
|
|||
|
| 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.046570 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9650
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197059
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034175
|
|||
|
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= 0.450589
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.140802 3.831420
|
|||
|
2 0.458135 12.466498
|
|||
|
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= 0.458135
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.140773 3.830615
|
|||
|
2 0.457907 12.460288
|
|||
|
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= 0.457907
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.140773 3.830631
|
|||
|
2 0.457914 12.460469
|
|||
|
|
|||
|
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -198.968352209645900
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8306 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2231 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1408 % / 5.6361 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0386
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 54 | | 0.959988 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.218174 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194137
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048070
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4605 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 40.5186 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.1676 % / 57.3137 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8253
|
|||
|
|
|||
|
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 | 121 | | -0.149922 |
|
|||
|
| 5 3 | 1 1 | 54 | | 0.598742 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.720236 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9485
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.127309
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.154248
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.140773
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.142239 3.870518
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.142239
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.142239 3.870520
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -199.284027054895859
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8705 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4641 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1410 % / 5.3949 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1309
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 54 | | 0.961276 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.212831 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194385
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047057
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 82232
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.803661
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2228021007 6.0627535644
|
|||
|
2 0.5669612246 15.4277997150
|
|||
|
3 0.8001424571 21.7729838226
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -199.203463937711518
|
|||
|
@@ 8 2 -198.859304813785201
|
|||
|
@@ 8 3 -198.626123581302636
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0628 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0440 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9560 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0210
|
|||
|
|
|||
|
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 | 86 | | 0.011133 |
|
|||
|
| 3 6 | 1 1 | 71 | | -0.011133 |
|
|||
|
| 6 3 | 1 1 | 40 | | -0.007140 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.007140 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.695991 |
|
|||
|
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.695991 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004194
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199956
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4278 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1384 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8616 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0372
|
|||
|
|
|||
|
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 | 86 | | -0.021740 |
|
|||
|
| 3 6 | 1 1 | 71 | | -0.021740 |
|
|||
|
| 6 3 | 1 1 | 40 | | -0.011663 |
|
|||
|
| 7 2 | 1 1 | 25 | | -0.011663 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.688769 |
|
|||
|
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.688769 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007441
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199862
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7730 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.7448 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.2552 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9582
|
|||
|
|
|||
|
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 | 86 | | 0.663299 |
|
|||
|
| 3 6 | 1 1 | 71 | | 0.663300 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.138804 |
|
|||
|
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.138803 |
|
|||
|
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | -0.074132 |
|
|||
|
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.074132 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9641
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189467
|
|||
|
|
|||
|
Printed all double excitations greater than 0.064048
|
|||
|
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= 0.800142
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.222904 6.065529
|
|||
|
2 0.567252 15.435709
|
|||
|
3 0.800145 21.773053
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -198.626121032417757
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0655 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0440 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9560 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0210
|
|||
|
|
|||
|
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 | 86 | | 0.011139 |
|
|||
|
| 3 6 | 1 1 | 71 | | -0.011139 |
|
|||
|
| 6 3 | 1 1 | 40 | | -0.007146 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.007146 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.695990 |
|
|||
|
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.695990 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004197
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199956
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4357 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1389 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8611 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0373
|
|||
|
|
|||
|
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 | 86 | | -0.021787 |
|
|||
|
| 3 6 | 1 1 | 71 | | -0.021787 |
|
|||
|
| 6 3 | 1 1 | 40 | | -0.011675 |
|
|||
|
| 7 2 | 1 1 | 25 | | -0.011675 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.688751 |
|
|||
|
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.688751 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007454
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199861
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7731 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.7488 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.2512 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9589
|
|||
|
|
|||
|
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 | 86 | | 0.663316 |
|
|||
|
| 3 6 | 1 1 | 71 | | 0.663317 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.138771 |
|
|||
|
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.138770 |
|
|||
|
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | -0.074115 |
|
|||
|
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.074114 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9641
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189472
|
|||
|
|
|||
|
Printed all double excitations greater than 0.064035
|
|||
|
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= 0.567252
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.229301 6.239586
|
|||
|
2 0.584839 15.914289
|
|||
|
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= 0.584839
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.228839 6.227033
|
|||
|
2 0.583614 15.880951
|
|||
|
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= 0.583614
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.228872 6.227911
|
|||
|
2 0.583700 15.883287
|
|||
|
|
|||
|
Converged root to diff. -0.000086 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -198.842565972986847
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2279 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0461 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9539 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0215
|
|||
|
|
|||
|
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 | 86 | | 0.011498 |
|
|||
|
| 3 6 | 1 1 | 71 | | -0.011498 |
|
|||
|
| 6 3 | 1 1 | 40 | | -0.007288 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.007288 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.695887 |
|
|||
|
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.695887 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004295
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199954
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8833 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1712 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8288 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0414
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 86 | | -0.024625 |
|
|||
|
| 3 6 | 1 1 | 71 | | -0.024625 |
|
|||
|
| 6 3 | 1 1 | 40 | | -0.012681 |
|
|||
|
| 7 2 | 1 1 | 25 | | -0.012681 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.687340 |
|
|||
|
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.687340 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008275
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199829
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.228872
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.237581 6.464903
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.237581
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.237381 6.459461
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.237381
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.237385 6.459586
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 1 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -199.188880613736131
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4596 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0490 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9510 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0221
|
|||
|
|
|||
|
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 | 86 | | 0.011975 |
|
|||
|
| 3 6 | 1 1 | 71 | | -0.011975 |
|
|||
|
| 6 3 | 1 1 | 40 | | -0.007488 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.007488 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.695764 |
|
|||
|
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.695764 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004428
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199951
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 164364
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.785854
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2254670309 6.1352700040
|
|||
|
2 0.4783416933 13.0163395987
|
|||
|
3 0.7842367806 21.3401683496
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -199.200799007511080
|
|||
|
@@ 8 2 -198.947924345141786
|
|||
|
@@ 8 3 -198.642029257754132
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1353 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1787 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0831 % / 99.7382 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0423
|
|||
|
|
|||
|
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 | 86 | | -0.022599 |
|
|||
|
| 3 6 | 1 1 | 71 | | -0.022599 |
|
|||
|
| 6 3 | 1 1 | 40 | | 0.014179 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.014179 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.695249 |
|
|||
|
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.695249 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008454
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199821
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0163 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3126 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0990 % / 99.5884 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0560
|
|||
|
|
|||
|
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 | 86 | | 0.030486 |
|
|||
|
| 3 6 | 1 1 | 71 | | -0.030486 |
|
|||
|
| 6 3 | 1 1 | 40 | | 0.018616 |
|
|||
|
| 7 2 | 1 1 | 25 | | -0.018616 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.688540 |
|
|||
|
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.688540 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9751
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011183
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199687
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.3402 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6194 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6223 % / 2.7583 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3461
|
|||
|
|
|||
|
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 | 86 | | 0.681781 |
|
|||
|
| 3 6 | 1 1 | 71 | | 0.681776 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.069196 |
|
|||
|
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.069197 |
|
|||
|
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.042961 |
|
|||
|
| 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.050305 |
|
|||
|
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.042961 |
|
|||
|
| 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.050297 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196590
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036773
|
|||
|
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= 0.784237
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.225513 6.136523
|
|||
|
2 0.478481 13.020117
|
|||
|
3 0.784227 21.339912
|
|||
|
|
|||
|
Converged root to diff. 0.000009 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -198.642038683344367
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1365 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1787 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0831 % / 99.7382 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0423
|
|||
|
|
|||
|
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 | 86 | | -0.022605 |
|
|||
|
| 3 6 | 1 1 | 71 | | -0.022605 |
|
|||
|
| 6 3 | 1 1 | 40 | | 0.014177 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.014177 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.695249 |
|
|||
|
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.695249 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008455
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199821
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0201 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3128 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0990 % / 99.5881 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0560
|
|||
|
|
|||
|
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 | 86 | | 0.030503 |
|
|||
|
| 3 6 | 1 1 | 71 | | -0.030503 |
|
|||
|
| 6 3 | 1 1 | 40 | | 0.018616 |
|
|||
|
| 7 2 | 1 1 | 25 | | -0.018616 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.688531 |
|
|||
|
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.688531 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9750
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011186
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199687
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.3399 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6194 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6223 % / 2.7583 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3461
|
|||
|
|
|||
|
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 | 86 | | 0.681781 |
|
|||
|
| 3 6 | 1 1 | 71 | | 0.681776 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.069196 |
|
|||
|
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.069197 |
|
|||
|
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.042961 |
|
|||
|
| 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.050305 |
|
|||
|
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.042961 |
|
|||
|
| 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.050297 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196590
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036773
|
|||
|
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= 0.478481
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.233690 6.359036
|
|||
|
2 0.501821 13.655236
|
|||
|
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= 0.501821
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.233101 6.343011
|
|||
|
2 0.500216 13.611582
|
|||
|
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= 0.500216
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.233142 6.344112
|
|||
|
2 0.500327 13.614603
|
|||
|
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= 0.500327
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.233139 6.344036
|
|||
|
2 0.500320 13.614394
|
|||
|
|
|||
|
Converged root to diff. 0.000008 for root 2 in 5 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -198.925946249337585
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3440 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1893 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0820 % / 99.7286 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0436
|
|||
|
|
|||
|
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 | 86 | | -0.023509 |
|
|||
|
| 3 6 | 1 1 | 71 | | -0.023509 |
|
|||
|
| 6 3 | 1 1 | 40 | | 0.014533 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.014533 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.695100 |
|
|||
|
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.695100 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008703
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199811
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6144 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3928 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0988 % / 99.5083 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0628
|
|||
|
|
|||
|
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 | 86 | | 0.035130 |
|
|||
|
| 3 6 | 1 1 | 71 | | -0.035130 |
|
|||
|
| 6 3 | 1 1 | 40 | | 0.020557 |
|
|||
|
| 7 2 | 1 1 | 25 | | -0.020557 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.686592 |
|
|||
|
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.686592 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012535
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199607
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.233139
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.239568 6.518975
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.239568
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.239421 6.514985
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.239421
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.239425 6.515076
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -199.186841394606887
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5151 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1978 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0813 % / 99.7208 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0445
|
|||
|
|
|||
|
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 | 86 | | -0.024197 |
|
|||
|
| 3 6 | 1 1 | 71 | | -0.024197 |
|
|||
|
| 6 3 | 1 1 | 40 | | 0.014824 |
|
|||
|
| 7 2 | 1 1 | 25 | | 0.014824 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.694995 |
|
|||
|
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.694995 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008896
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199802
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.7321554971
|
|||
|
Total MP2 energy: -199.3987357732
|
|||
|
Total CC2 energy: -199.4115200591
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.8465982 | 23.03711 | 185806.831 | 91.72 |
|
|||
|
| ^1Ag | 2 | 0.8540706 | 23.24044 | 187446.834 | 91.09 |
|
|||
|
| ^1Ag | 3 | 0.8720169 | 23.72879 | 191385.578 | 93.93 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.8042469 | 21.88467 | 176511.785 | 97.95 |
|
|||
|
| ^3Ag | 2 | 0.8329221 | 22.66496 | 182805.269 | 97.03 |
|
|||
|
| ^3Ag | 3 | 0.8353867 | 22.73203 | 183346.187 | 98.56 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.1109712 | 3.01968 | 24355.367 | 93.91 |
|
|||
|
| ^1B3u | 2 | 0.7402951 | 20.14446 | 162476.002 | 89.07 |
|
|||
|
| ^1B3u | 3 | 0.7543542 | 20.52702 | 165561.605 | 94.28 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.0718658 | 1.95557 | 15772.720 | 98.41 |
|
|||
|
| ^3B3u | 2 | 0.7268134 | 19.77760 | 159517.106 | 98.01 |
|
|||
|
| ^3B3u | 3 | 0.7378388 | 20.07762 | 161936.897 | 95.13 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.1109712 | 3.01968 | 24355.367 | 93.91 |
|
|||
|
| ^1B2u | 2 | 0.7402951 | 20.14446 | 162476.002 | 89.07 |
|
|||
|
| ^1B2u | 3 | 0.7543542 | 20.52702 | 165561.605 | 94.28 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.0718658 | 1.95557 | 15772.720 | 98.41 |
|
|||
|
| ^3B2u | 2 | 0.7268134 | 19.77760 | 159517.106 | 98.01 |
|
|||
|
| ^3B2u | 3 | 0.7378388 | 20.07762 | 161936.897 | 95.13 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.8465989 | 23.03713 | 185806.974 | 91.16 |
|
|||
|
| ^1B1g | 2 | 0.8479068 | 23.07272 | 186094.024 | 91.48 |
|
|||
|
| ^1B1g | 3 | 0.8979333 | 24.43401 | 197073.576 | 93.10 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.8329241 | 22.66502 | 182805.709 | 97.03 |
|
|||
|
| ^3B1g | 2 | 0.8477463 | 23.06835 | 186058.815 | 96.26 |
|
|||
|
| ^3B1g | 3 | 0.8877441 | 24.15675 | 194837.301 | 96.49 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.4821120 | 13.11894 | 105811.362 | 96.50 |
|
|||
|
| ^1B1u | 2 | 0.7750145 | 21.08922 | 170096.016 | 92.81 |
|
|||
|
| ^1B1u | 3 | 0.8257671 | 22.47027 | 181234.930 | 91.23 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.1514825 | 4.12205 | 33246.572 | 99.51 |
|
|||
|
| ^3B1u | 2 | 0.7426111 | 20.20748 | 162984.304 | 97.61 |
|
|||
|
| ^3B1u | 3 | 0.7628766 | 20.75893 | 167432.061 | 97.24 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.1897158 | 5.16243 | 41637.794 | 92.41 |
|
|||
|
| ^1B2g | 2 | 0.6725169 | 18.30011 | 147600.390 | 92.50 |
|
|||
|
| ^1B2g | 3 | 0.8169843 | 22.23127 | 179307.325 | 90.92 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.1607633 | 4.37459 | 35283.464 | 98.19 |
|
|||
|
| ^3B2g | 2 | 0.6605565 | 17.97466 | 144975.392 | 97.12 |
|
|||
|
| ^3B2g | 3 | 0.8084185 | 21.99819 | 177427.350 | 96.21 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.1897158 | 5.16243 | 41637.794 | 92.41 |
|
|||
|
| ^1B3g | 2 | 0.6725169 | 18.30011 | 147600.390 | 92.50 |
|
|||
|
| ^1B3g | 3 | 0.8169843 | 22.23127 | 179307.325 | 90.92 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.1607633 | 4.37459 | 35283.464 | 98.19 |
|
|||
|
| ^3B3g | 2 | 0.6605565 | 17.97466 | 144975.392 | 97.12 |
|
|||
|
| ^3B3g | 3 | 0.8084185 | 21.99819 | 177427.350 | 96.21 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.7750146 | 21.08922 | 170096.034 | 92.81 |
|
|||
|
| ^1Au | 2 | 0.7764177 | 21.12740 | 170403.991 | 92.98 |
|
|||
|
| ^1Au | 3 | 0.9683006 | 26.34880 | 212517.420 | 91.49 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.7628764 | 20.75892 | 167432.015 | 97.24 |
|
|||
|
| ^3Au | 2 | 0.7765316 | 21.13050 | 170428.992 | 96.98 |
|
|||
|
| ^3Au | 3 | 0.9592033 | 26.10125 | 210520.778 | 96.24 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -198.5649218372
|
|||
|
2 ^1Ag -198.5574494351
|
|||
|
3 ^1Ag -198.5395031959
|
|||
|
1 ^3Ag -198.6072731831
|
|||
|
2 ^3Ag -198.5785979598
|
|||
|
3 ^3Ag -198.5761333565
|
|||
|
1 ^1B3u -199.3005488386
|
|||
|
2 ^1B3u -198.6712249178
|
|||
|
3 ^1B3u -198.6571658746
|
|||
|
1 ^3B3u -199.3396542562
|
|||
|
2 ^3B3u -198.6847066376
|
|||
|
3 ^3B3u -198.6736812594
|
|||
|
1 ^1B2u -199.3005488386
|
|||
|
2 ^1B2u -198.6712249178
|
|||
|
3 ^1B2u -198.6571658746
|
|||
|
1 ^3B2u -199.3396542562
|
|||
|
2 ^3B2u -198.6847066376
|
|||
|
3 ^3B2u -198.6736812594
|
|||
|
1 ^1B1g -198.5649211866
|
|||
|
2 ^1B1g -198.5636132888
|
|||
|
3 ^1B1g -198.5135867698
|
|||
|
1 ^3B1g -198.5785959553
|
|||
|
2 ^3B1g -198.5637737147
|
|||
|
3 ^3B1g -198.5237759860
|
|||
|
1 ^1B1u -198.9294080174
|
|||
|
2 ^1B1u -198.6365055763
|
|||
|
3 ^1B1u -198.5857529526
|
|||
|
1 ^3B1u -199.2600375308
|
|||
|
2 ^3B1u -198.6689089203
|
|||
|
3 ^3B1u -198.6486434503
|
|||
|
1 ^1B2g -199.2218043071
|
|||
|
2 ^1B2g -198.7390031928
|
|||
|
3 ^1B2g -198.5945357674
|
|||
|
1 ^3B2g -199.2507567664
|
|||
|
2 ^3B2g -198.7509635644
|
|||
|
3 ^3B2g -198.6031015637
|
|||
|
1 ^1B3g -199.2218043071
|
|||
|
2 ^1B3g -198.7390031928
|
|||
|
3 ^1B3g -198.5945357674
|
|||
|
1 ^3B3g -199.2507567664
|
|||
|
2 ^3B3g -198.7509635644
|
|||
|
3 ^3B3g -198.6031015637
|
|||
|
1 ^1Au -198.6365054959
|
|||
|
2 ^1Au -198.6351023403
|
|||
|
3 ^1Au -198.4432194355
|
|||
|
1 ^3Au -198.6486436601
|
|||
|
2 ^3Au -198.6349884283
|
|||
|
3 ^3Au -198.4523168085
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.7321554971
|
|||
|
Total RSTAR energy: -199.4115200591
|
|||
|
Total CCSD energy: -199.3978989912
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.3670512 | 9.98797 | 80558.417 | 0.15 |
|
|||
|
| ^1Ag | 2 | 0.3709323 | 10.09358 | 81410.219 | 0.23 |
|
|||
|
| ^1Ag | 3 | 0.7380390 | 20.08306 | 161980.837 | 27.89 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.8084733 | 21.99968 | 177439.375 | 98.20 |
|
|||
|
| ^3Ag | 2 | 0.8259689 | 22.47576 | 181279.226 | 98.07 |
|
|||
|
| ^3Ag | 3 | 0.8490067 | 23.10265 | 186335.430 | 98.16 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.1037924 | 2.82434 | 22779.807 | 90.25 |
|
|||
|
| ^1B3u | 2 | 0.7438502 | 20.24119 | 163256.239 | 13.55 |
|
|||
|
| ^1B3u | 3 | 0.7673138 | 20.87967 | 168405.922 | 94.95 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.0674817 | 1.83627 | 14810.519 | 97.94 |
|
|||
|
| ^3B3u | 2 | 0.6811673 | 18.53550 | 149498.936 | 20.95 |
|
|||
|
| ^3B3u | 3 | 0.7362066 | 20.03320 | 161578.669 | 97.85 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.1037924 | 2.82434 | 22779.807 | 90.25 |
|
|||
|
| ^1B2u | 2 | 0.7438502 | 20.24119 | 163256.239 | 13.55 |
|
|||
|
| ^1B2u | 3 | 0.7673138 | 20.87967 | 168405.922 | 94.95 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.0674817 | 1.83627 | 14810.519 | 97.94 |
|
|||
|
| ^3B2u | 2 | 0.6811673 | 18.53550 | 149498.936 | 20.95 |
|
|||
|
| ^3B2u | 3 | 0.7362066 | 20.03320 | 161578.669 | 97.85 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.3670520 | 9.98799 | 80558.597 | 0.08 |
|
|||
|
| ^1B1g | 2 | 0.8543076 | 23.24689 | 187498.845 | 28.41 |
|
|||
|
| ^1B1g | 3 | 0.8728694 | 23.75198 | 191572.689 | 93.86 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.3607615 | 9.81682 | 79177.986 | 0.29 |
|
|||
|
| ^3B1g | 2 | 0.7777897 | 21.16473 | 170705.109 | 7.20 |
|
|||
|
| ^3B1g | 3 | 0.8490083 | 23.10269 | 186335.784 | 98.16 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.4796571 | 13.05213 | 105272.567 | 94.24 |
|
|||
|
| ^1B1u | 2 | 0.8007152 | 21.78857 | 175736.665 | 92.57 |
|
|||
|
| ^1B1u | 3 | 0.8414156 | 22.89608 | 184669.371 | 6.10 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.1322724 | 3.59931 | 29030.427 | 99.48 |
|
|||
|
| ^3B1u | 2 | 0.3837540 | 10.44248 | 84224.269 | 0.40 |
|
|||
|
| ^3B1u | 3 | 0.3851820 | 10.48134 | 84537.677 | 0.52 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.1700342 | 4.62687 | 37318.202 | 84.72 |
|
|||
|
| ^1B2g | 2 | 0.6773987 | 18.43296 | 148671.830 | 15.58 |
|
|||
|
| ^1B2g | 3 | 0.7031946 | 19.13490 | 154333.370 | 92.13 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.1511776 | 4.11375 | 33179.640 | 96.98 |
|
|||
|
| ^3B2g | 2 | 0.6024778 | 16.39426 | 132228.594 | 30.55 |
|
|||
|
| ^3B2g | 3 | 0.6859490 | 18.66562 | 150548.393 | 97.87 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.1700342 | 4.62687 | 37318.202 | 84.72 |
|
|||
|
| ^1B3g | 2 | 0.6773987 | 18.43296 | 148671.830 | 15.58 |
|
|||
|
| ^1B3g | 3 | 0.7031946 | 19.13490 | 154333.370 | 92.13 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.1511776 | 4.11375 | 33179.640 | 96.98 |
|
|||
|
| ^3B3g | 2 | 0.6024778 | 16.39426 | 132228.594 | 30.55 |
|
|||
|
| ^3B3g | 3 | 0.6859490 | 18.66562 | 150548.393 | 97.87 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.3817956 | 10.38919 | 83794.458 | 0.10 |
|
|||
|
| ^1Au | 2 | 0.8007163 | 21.78860 | 175736.916 | 92.57 |
|
|||
|
| ^1Au | 3 | 0.8036606 | 21.86872 | 176383.110 | 94.46 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.3837543 | 10.44248 | 84224.326 | 0.40 |
|
|||
|
| ^3Au | 2 | 0.7545372 | 20.53200 | 165601.773 | 16.51 |
|
|||
|
| ^3Au | 3 | 0.7858544 | 21.38419 | 172475.114 | 98.19 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -199.0308478325
|
|||
|
2 ^1Ag -199.0269667359
|
|||
|
3 ^1Ag -198.6598599848
|
|||
|
1 ^3Ag -198.5894257065
|
|||
|
2 ^3Ag -198.5719300535
|
|||
|
3 ^3Ag -198.5488922939
|
|||
|
1 ^1B3u -199.2941065527
|
|||
|
2 ^1B3u -198.6540488291
|
|||
|
3 ^1B3u -198.6305851450
|
|||
|
1 ^3B3u -199.3304173029
|
|||
|
2 ^3B3u -198.7167317130
|
|||
|
3 ^3B3u -198.6616923989
|
|||
|
1 ^1B2u -199.2941065527
|
|||
|
2 ^1B2u -198.6540488291
|
|||
|
3 ^1B2u -198.6305851450
|
|||
|
1 ^3B2u -199.3304173029
|
|||
|
2 ^3B2u -198.7167317130
|
|||
|
3 ^3B2u -198.6616923989
|
|||
|
1 ^1B1g -199.0308470117
|
|||
|
2 ^1B1g -198.5435913868
|
|||
|
3 ^1B1g -198.5250295885
|
|||
|
1 ^3B1g -199.0371375410
|
|||
|
2 ^3B1g -198.6201092792
|
|||
|
3 ^3B1g -198.5488906803
|
|||
|
1 ^1B1u -198.9182418765
|
|||
|
2 ^1B1u -198.5971838203
|
|||
|
3 ^1B1u -198.5564834185
|
|||
|
1 ^3B1u -199.2656266331
|
|||
|
2 ^3B1u -199.0141449836
|
|||
|
3 ^3B1u -199.0127169882
|
|||
|
1 ^1B2g -199.2278647517
|
|||
|
2 ^1B2g -198.7205002835
|
|||
|
3 ^1B2g -198.6947044103
|
|||
|
1 ^3B2g -199.2467214284
|
|||
|
2 ^3B2g -198.7954211833
|
|||
|
3 ^3B2g -198.7119500349
|
|||
|
1 ^1B3g -199.2278647517
|
|||
|
2 ^1B3g -198.7205002835
|
|||
|
3 ^1B3g -198.6947044103
|
|||
|
1 ^3B3g -199.2467214284
|
|||
|
2 ^3B3g -198.7954211833
|
|||
|
3 ^3B3g -198.7119500349
|
|||
|
1 ^1Au -199.0161033464
|
|||
|
2 ^1Au -198.5971826782
|
|||
|
3 ^1Au -198.5942384016
|
|||
|
1 ^3Au -199.0141447217
|
|||
|
2 ^3Au -198.6433617887
|
|||
|
3 ^3Au -198.6120445422
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.7321554971
|
|||
|
Total RSTAR energy: -199.3978989912
|
|||
|
Total CC3 energy: -199.4262660384
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.2185651 | 5.94746 | 47969.488 | 0.08 |
|
|||
|
| ^1Ag | 2 | 0.2250691 | 6.12444 | 49396.948 | 0.13 |
|
|||
|
| ^1Ag | 3 | 0.5991858 | 16.30468 | 131506.084 | 11.77 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.8042916 | 21.88589 | 176521.606 | 94.80 |
|
|||
|
| ^3Ag | 2 | 0.8173769 | 22.24196 | 179393.491 | 81.09 |
|
|||
|
| ^3Ag | 3 | 0.8278333 | 22.52649 | 181688.412 | 80.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.0984346 | 2.67854 | 21603.892 | 85.58 |
|
|||
|
| ^1B3u | 2 | 0.5967815 | 16.23925 | 130978.394 | 11.08 |
|
|||
|
| ^1B3u | 3 | 0.7641496 | 20.79357 | 167711.440 | 91.99 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.0670776 | 1.82527 | 14721.828 | 97.02 |
|
|||
|
| ^3B3u | 2 | 0.5304396 | 14.43399 | 116418.027 | 21.79 |
|
|||
|
| ^3B3u | 3 | 0.7315043 | 19.90525 | 160546.643 | 96.81 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.0984346 | 2.67854 | 21603.892 | 85.58 |
|
|||
|
| ^1B2u | 2 | 0.5967815 | 16.23925 | 130978.394 | 11.08 |
|
|||
|
| ^1B2u | 3 | 0.7641496 | 20.79357 | 167711.440 | 91.99 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.0670776 | 1.82527 | 14721.828 | 97.02 |
|
|||
|
| ^3B2u | 2 | 0.5304396 | 14.43399 | 116418.027 | 21.79 |
|
|||
|
| ^3B2u | 3 | 0.7315043 | 19.90525 | 160546.643 | 96.81 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.2185658 | 5.94748 | 47969.650 | 0.04 |
|
|||
|
| ^1B1g | 2 | 0.6065349 | 16.50465 | 133119.027 | 0.16 |
|
|||
|
| ^1B1g | 3 | 0.8671209 | 23.59556 | 190311.040 | 86.61 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.2090348 | 5.68813 | 45877.833 | 0.16 |
|
|||
|
| ^3B1g | 2 | 0.5304084 | 14.43315 | 116411.196 | 0.43 |
|
|||
|
| ^3B1g | 3 | 0.8206499 | 22.33102 | 180111.843 | 0.10 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.4623803 | 12.58201 | 101480.752 | 90.90 |
|
|||
|
| ^1B1u | 2 | 0.5836960 | 15.88318 | 128106.471 | 0.17 |
|
|||
|
| ^1B1u | 3 | 0.6505326 | 17.70189 | 142775.391 | 6.18 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.1437988 | 3.91296 | 31560.178 | 99.41 |
|
|||
|
| ^3B1u | 2 | 0.2394253 | 6.51509 | 52547.769 | 0.20 |
|
|||
|
| ^3B1u | 3 | 0.2411233 | 6.56130 | 52920.447 | 0.68 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.1525439 | 4.15093 | 33479.507 | 74.63 |
|
|||
|
| ^1B2g | 2 | 0.5405211 | 14.70833 | 118630.679 | 21.50 |
|
|||
|
| ^1B2g | 3 | 0.7001811 | 19.05290 | 153671.995 | 91.12 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.1422390 | 3.87052 | 31217.848 | 94.46 |
|
|||
|
| ^3B2g | 2 | 0.4579138 | 12.46047 | 100500.468 | 40.52 |
|
|||
|
| ^3B2g | 3 | 0.6834469 | 18.59754 | 149999.266 | 97.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.1525439 | 4.15093 | 33479.507 | 74.63 |
|
|||
|
| ^1B3g | 2 | 0.5405211 | 14.70833 | 118630.679 | 21.50 |
|
|||
|
| ^1B3g | 3 | 0.7001811 | 19.05290 | 153671.995 | 91.12 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.1422390 | 3.87052 | 31217.848 | 94.46 |
|
|||
|
| ^3B3g | 2 | 0.4579138 | 12.46047 | 100500.468 | 40.52 |
|
|||
|
| ^3B3g | 3 | 0.6834469 | 18.59754 | 149999.266 | 97.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.2373854 | 6.45959 | 52100.078 | 0.05 |
|
|||
|
| ^1Au | 2 | 0.5837001 | 15.88329 | 128107.356 | 0.17 |
|
|||
|
| ^1Au | 3 | 0.8001450 | 21.77305 | 175611.529 | 89.75 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.2394246 | 6.51508 | 52547.635 | 0.20 |
|
|||
|
| ^3Au | 2 | 0.5003198 | 13.61439 | 109807.500 | 0.39 |
|
|||
|
| ^3Au | 3 | 0.7842274 | 21.33991 | 172118.008 | 96.62 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -199.2077009674
|
|||
|
2 ^1Ag -199.2011969818
|
|||
|
3 ^1Ag -198.8270802249
|
|||
|
1 ^3Ag -198.6219744168
|
|||
|
2 ^3Ag -198.6088891442
|
|||
|
3 ^3Ag -198.5984327164
|
|||
|
1 ^1B3u -199.3278314612
|
|||
|
2 ^1B3u -198.8294845596
|
|||
|
3 ^1B3u -198.6621164867
|
|||
|
1 ^3B3u -199.3591884547
|
|||
|
2 ^3B3u -198.8958264752
|
|||
|
3 ^3B3u -198.6947617022
|
|||
|
1 ^1B2u -199.3278314612
|
|||
|
2 ^1B2u -198.8294845596
|
|||
|
3 ^1B2u -198.6621164867
|
|||
|
1 ^3B2u -199.3591884547
|
|||
|
2 ^3B2u -198.8958264752
|
|||
|
3 ^3B2u -198.6947617022
|
|||
|
1 ^1B1g -199.2077002290
|
|||
|
2 ^1B1g -198.8197311184
|
|||
|
3 ^1B1g -198.5591451282
|
|||
|
1 ^3B1g -199.2172312479
|
|||
|
2 ^3B1g -198.8958575993
|
|||
|
3 ^3B1g -198.6056160931
|
|||
|
1 ^1B1u -198.9638857040
|
|||
|
2 ^1B1u -198.8425700024
|
|||
|
3 ^1B1u -198.7757334845
|
|||
|
1 ^3B1u -199.2824672850
|
|||
|
2 ^3B1u -199.1868407831
|
|||
|
3 ^3B1u -199.1851427374
|
|||
|
1 ^1B2g -199.2737221797
|
|||
|
2 ^1B2g -198.8857448896
|
|||
|
3 ^1B2g -198.7260849038
|
|||
|
1 ^3B2g -199.2840270549
|
|||
|
2 ^3B2g -198.9683522096
|
|||
|
3 ^3B2g -198.7428190907
|
|||
|
1 ^1B3g -199.2737221797
|
|||
|
2 ^1B3g -198.8857448896
|
|||
|
3 ^1B3g -198.7260849038
|
|||
|
1 ^3B3g -199.2840270549
|
|||
|
2 ^3B3g -198.9683522096
|
|||
|
3 ^3B3g -198.7428190907
|
|||
|
1 ^1Au -199.1888806137
|
|||
|
2 ^1Au -198.8425659730
|
|||
|
3 ^1Au -198.6261210324
|
|||
|
1 ^3Au -199.1868413946
|
|||
|
2 ^3Au -198.9259462493
|
|||
|
3 ^3Au -198.6420386833
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 191621.786 48605.078
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 23 09:33:10 2020
|
|||
|
Host name : nazare065.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 53 hours 13 minutes 45 seconds
|
|||
|
Total wall time used in DALTON: 13 hours 30 minutes 7 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 23 09:33:10 2020
|
|||
|
Host name : nazare065.cluster
|