15879 lines
634 KiB
Plaintext
15879 lines
634 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 11:11:21 2019
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Host name : nazare020.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVTZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 1.000
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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-pVTZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 0.50000000 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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|
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Isotopic Masses
|
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|
---------------
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|
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F _1 18.998403
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F _2 18.998403
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|
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Total mass: 37.996806 amu
|
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Natural abundance: 100.000 %
|
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|
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Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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|
|
|||
|
Atoms and basis sets
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of atom types : 1
|
|||
|
Total number of atoms: 2
|
|||
|
|
|||
|
Basis set used is "cc-pVTZ" from the basis set library.
|
|||
|
|
|||
|
label atoms charge prim cont basis
|
|||
|
----------------------------------------------------------------------
|
|||
|
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 18.0000 94 70
|
|||
|
----------------------------------------------------------------------
|
|||
|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
|||
|
|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
|||
|
|
|||
|
|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.5000000000
|
|||
|
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5000000000
|
|||
|
|
|||
|
|
|||
|
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: 0.529177 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
|
|||
|
between atoms 2 and 1, "F _2" and "F _1".
|
|||
|
|
|||
|
Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
|
|||
|
|
|||
|
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
|||
|
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
|||
|
@ WARNING: but "Angstrom" was not specified in .mol file
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: F _2 F _1 0.529177
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 2.660047 0.000000 1.000000 0.000000
|
|||
|
IC 2.660047 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 189988.73 MHz ( 6.337342 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 81.000000000000 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
|||
|
|
|||
|
|
|||
|
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 pz 13 - 14
|
|||
|
6 F pz 19 - 20
|
|||
|
7 F pz 25 - 26
|
|||
|
8 F dxx 27 + 28
|
|||
|
9 F dyy 33 + 34
|
|||
|
10 F dzz 37 + 38
|
|||
|
11 F dxx 39 + 40
|
|||
|
12 F dyy 45 + 46
|
|||
|
13 F dzz 49 + 50
|
|||
|
14 F fxxz 55 - 56
|
|||
|
15 F fyyz 65 - 66
|
|||
|
16 F fzzz 69 - 70
|
|||
|
|
|||
|
|
|||
|
Symmetry B3u( 2)
|
|||
|
|
|||
|
17 F px 9 + 10
|
|||
|
18 F px 15 + 16
|
|||
|
19 F px 21 + 22
|
|||
|
20 F dxz 31 - 32
|
|||
|
21 F dxz 43 - 44
|
|||
|
22 F fxxx 51 + 52
|
|||
|
23 F fxyy 57 + 58
|
|||
|
24 F fxzz 61 + 62
|
|||
|
|
|||
|
|
|||
|
Symmetry B2u( 3)
|
|||
|
|
|||
|
25 F py 11 + 12
|
|||
|
26 F py 17 + 18
|
|||
|
27 F py 23 + 24
|
|||
|
28 F dyz 35 - 36
|
|||
|
29 F dyz 47 - 48
|
|||
|
30 F fxxy 53 + 54
|
|||
|
31 F fyyy 63 + 64
|
|||
|
32 F fyzz 67 + 68
|
|||
|
|
|||
|
|
|||
|
Symmetry B1g( 4)
|
|||
|
|
|||
|
33 F dxy 29 + 30
|
|||
|
34 F dxy 41 + 42
|
|||
|
35 F fxyz 59 - 60
|
|||
|
|
|||
|
|
|||
|
Symmetry B1u( 5)
|
|||
|
|
|||
|
36 F s 1 - 2
|
|||
|
37 F s 3 - 4
|
|||
|
38 F s 5 - 6
|
|||
|
39 F s 7 - 8
|
|||
|
40 F pz 13 + 14
|
|||
|
41 F pz 19 + 20
|
|||
|
42 F pz 25 + 26
|
|||
|
43 F dxx 27 - 28
|
|||
|
44 F dyy 33 - 34
|
|||
|
45 F dzz 37 - 38
|
|||
|
46 F dxx 39 - 40
|
|||
|
47 F dyy 45 - 46
|
|||
|
48 F dzz 49 - 50
|
|||
|
49 F fxxz 55 + 56
|
|||
|
50 F fyyz 65 + 66
|
|||
|
51 F fzzz 69 + 70
|
|||
|
|
|||
|
|
|||
|
Symmetry B2g( 6)
|
|||
|
|
|||
|
52 F px 9 - 10
|
|||
|
53 F px 15 - 16
|
|||
|
54 F px 21 - 22
|
|||
|
55 F dxz 31 + 32
|
|||
|
56 F dxz 43 + 44
|
|||
|
57 F fxxx 51 - 52
|
|||
|
58 F fxyy 57 - 58
|
|||
|
59 F fxzz 61 - 62
|
|||
|
|
|||
|
|
|||
|
Symmetry B3g( 7)
|
|||
|
|
|||
|
60 F py 11 - 12
|
|||
|
61 F py 17 - 18
|
|||
|
62 F py 23 - 24
|
|||
|
63 F dyz 35 + 36
|
|||
|
64 F dyz 47 + 48
|
|||
|
65 F fxxy 53 - 54
|
|||
|
66 F fyyy 63 - 64
|
|||
|
67 F fyzz 67 - 68
|
|||
|
|
|||
|
|
|||
|
Symmetry Au ( 8)
|
|||
|
|
|||
|
68 F dxy 29 - 30
|
|||
|
69 F dxy 41 - 42
|
|||
|
70 F fxyz 59 + 60
|
|||
|
|
|||
|
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
|||
|
|
|||
|
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| Starting in Integral Section (HERMIT) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***************************************************************************************
|
|||
|
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
|||
|
***************************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*************************************************************************
|
|||
|
****************** Output from HERMIT input processing ******************
|
|||
|
*************************************************************************
|
|||
|
|
|||
|
|
|||
|
Default print level: 1
|
|||
|
|
|||
|
* Nuclear model: Point charge
|
|||
|
|
|||
|
Calculation of one- and two-electron Hamiltonian integrals.
|
|||
|
|
|||
|
The following one-electron property integrals are calculated as requested:
|
|||
|
- overlap integrals
|
|||
|
- dipole length integrals
|
|||
|
- Geometrical derivatives of overlap integrals
|
|||
|
- Geometrical derivatives of one-electron Hamiltonian integrals
|
|||
|
|
|||
|
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
|
|||
|
|
|||
|
************************************************************************
|
|||
|
************************** Output from HERINT **************************
|
|||
|
************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Nuclear contribution to dipole moments
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
All dipole components are zero by symmetry
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
|
|||
|
HERMIT - Megabytes written: 4.644
|
|||
|
|
|||
|
Time used in TWOINT is 0.32 seconds
|
|||
|
Total CPU time used in HERMIT: 0.34 seconds
|
|||
|
Total wall time used in HERMIT: 0.11 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
|||
|
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
|||
|
|
|||
|
*** Output from Huckel module :
|
|||
|
|
|||
|
Using EWMO model: F
|
|||
|
Using EHT model: T
|
|||
|
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 1
|
|||
|
-26.837574 -2.327337 -0.439606
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 2
|
|||
|
-1.061929
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 3
|
|||
|
-1.061929
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 5
|
|||
|
-26.486890 -1.188662 -0.090331
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 6
|
|||
|
-0.398071
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 7
|
|||
|
-0.398071
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 11:11:21 2019
|
|||
|
Host name : nazare020.cluster
|
|||
|
|
|||
|
Title lines from ".mol" input file:
|
|||
|
N2/Scan
|
|||
|
Dalton Run w/o symmetry
|
|||
|
|
|||
|
Print level on unit LUPRI = 2 is 0
|
|||
|
Print level on unit LUW4 = 2 is 5
|
|||
|
|
|||
|
@ (Integral direct) CC calculation.
|
|||
|
|
|||
|
@ This is a combination run starting with
|
|||
|
@ a restricted, closed shell Hartree-Fock calculation
|
|||
|
|
|||
|
|
|||
|
Initial molecular orbitals are obtained according to
|
|||
|
".MOSTART EHT " input option
|
|||
|
|
|||
|
Wave function specification
|
|||
|
============================
|
|||
|
|
|||
|
For the specification of the Coupled Cluster: see later.
|
|||
|
|
|||
|
@ Wave function type --- CC ---
|
|||
|
@ Number of closed shell electrons 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 70 | 16 8 8 3 16 8 8 3
|
|||
|
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
|
|||
|
-Implicit frozen core calculation
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 18 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
@ 1 -189.475015778 9.76D+00 -1.89D+02 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.885947
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -191.869149136 2.84D+00 -2.39D+00 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.869038
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -192.126343992 1.28D+00 -2.57D-01 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.901042
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -192.168341329 1.45D-01 -4.20D-02 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.891078
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -192.170054940 3.53D-02 -1.71D-03 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.891460
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -192.170124871 3.12D-03 -6.99D-05 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.891263
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -192.170125383 6.52D-04 -5.12D-07 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.891280
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -192.170125394 3.44D-05 -1.11D-08 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.891275
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -192.170125394 2.46D-06 -3.54D-11 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.891275
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 10 -192.170125394 2.42D-07 5.68D-14 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 10 iterations !
|
|||
|
@ Converged SCF energy, gradient: -192.170125394097 2.42D-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 -26.90890114 -3.30840264 -1.38162794 0.65334205 0.74476594
|
|||
|
1.66594610 2.35363287 3.23748953 5.62280124 6.67946678
|
|||
|
7.13163377 8.61387730 9.86159203 14.12855207 19.09725822
|
|||
|
22.74252987
|
|||
|
|
|||
|
2 B3u -1.95746123 0.56366722 2.58924489 3.22965604 6.33309554
|
|||
|
7.60757360 8.32560163 10.85966246
|
|||
|
|
|||
|
3 B2u -1.95746123 0.56366722 2.58924489 3.22965604 6.33309554
|
|||
|
7.60757360 8.32560163 10.85966246
|
|||
|
|
|||
|
4 B1g 1.66594610 6.67946678 8.61387730
|
|||
|
|
|||
|
5 B1u -26.72795590 -1.24904482 0.53540498 1.54076851 2.52752751
|
|||
|
2.76623368 3.89900668 5.77712695 8.08526408 8.78021522
|
|||
|
9.86235322 10.81999116 11.55829860 20.07425863 22.42991874
|
|||
|
102.10450188
|
|||
|
|
|||
|
6 B2g -0.08376072 1.07753767 3.31508489 5.19708870 8.19798052
|
|||
|
8.49966929 10.10648778 16.17608828
|
|||
|
|
|||
|
7 B3g -0.08376072 1.07753767 3.31508489 5.19708870 8.19798052
|
|||
|
8.49966929 10.10648778 16.17608828
|
|||
|
|
|||
|
8 Au 2.76623368 8.08526408 11.55829860
|
|||
|
|
|||
|
E(LUMO) : 0.53540498 au (symmetry 5)
|
|||
|
- E(HOMO) : -0.08376072 au (symmetry 7)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.61916570 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.152 0.030
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -192.170125394097
|
|||
|
@ Nuclear repulsion: 81.000000000000
|
|||
|
@ Electronic energy: -273.170125394097
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000242471
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 11:11:21 2019
|
|||
|
Host name : nazare020.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 9Oct19 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (Ag )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :s 0.7025 -0.0724 0.0247 -0.0843 0.0041 0.0000 -0.0671
|
|||
|
2 F :s 0.0114 0.6915 0.2745 -0.0478 -0.1425 0.0000 -0.5909
|
|||
|
3 F :s 0.0038 -0.0578 0.0243 0.3430 -0.4279 -0.0000 1.1429
|
|||
|
4 F :s -0.0068 -0.1999 0.1130 -1.6220 0.6206 -0.0000 -0.7113
|
|||
|
5 F :pz -0.0276 -0.7190 0.8427 0.2527 0.1254 -0.0000 0.4256
|
|||
|
6 F :pz 0.0210 0.3432 -0.2499 0.1595 0.0471 0.0000 -0.5275
|
|||
|
7 F :pz 0.0103 0.2322 -0.2127 -0.6263 -1.8447 0.0000 1.4039
|
|||
|
8 F :dxx -0.0016 -0.0106 0.0132 0.0479 -0.0249 -0.0112 0.0960
|
|||
|
9 F :dyy -0.0016 -0.0106 0.0132 0.0479 -0.0249 0.0112 0.0960
|
|||
|
10 F :dzz 0.0019 0.0256 -0.0203 0.0420 -0.0275 -0.0000 -0.0135
|
|||
|
11 F :dxx 0.0009 -0.0202 0.0127 0.2624 -0.2202 -0.2687 0.6290
|
|||
|
12 F :dyy 0.0009 -0.0202 0.0127 0.2624 -0.2202 0.2687 0.6290
|
|||
|
13 F :dzz -0.0028 -0.0389 0.0148 0.4046 -0.0763 -0.0000 -0.3854
|
|||
|
14 F :fxxz 0.0003 -0.0085 0.0031 -0.0191 -0.0080 0.0047 0.0162
|
|||
|
15 F :fyyz 0.0003 -0.0085 0.0031 -0.0191 -0.0080 -0.0047 0.0162
|
|||
|
16 F :fzzz -0.0005 -0.0143 0.0092 -0.0303 -0.0359 -0.0000 0.1409
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13
|
|||
|
1 F :s -0.5773 -0.1939 0.0000 0.4116 0.0000 1.2274
|
|||
|
2 F :s -2.5662 -0.9992 0.0000 1.4944 0.0000 3.6665
|
|||
|
3 F :s 0.3663 -1.7251 -0.0000 -1.6485 -0.0000 -2.5513
|
|||
|
4 F :s -0.4893 0.9836 -0.0000 -0.4796 -0.0000 -0.2339
|
|||
|
5 F :pz -1.0763 1.6451 -0.0000 -0.1914 -0.0000 0.7849
|
|||
|
6 F :pz 1.5278 -3.9891 0.0000 1.8253 0.0000 -5.2829
|
|||
|
7 F :pz -0.0375 -1.3060 0.0000 -0.5953 0.0000 -0.2865
|
|||
|
8 F :dxx 0.0861 -0.0657 0.2042 0.0167 0.3428 -0.2638
|
|||
|
9 F :dyy 0.0861 -0.0657 -0.2042 0.0167 -0.3428 -0.2638
|
|||
|
10 F :dzz 0.1565 -0.1430 -0.0000 -0.0702 -0.0000 -0.5420
|
|||
|
11 F :dxx 0.5367 -0.5857 -0.1515 -0.2355 -0.1090 -0.8309
|
|||
|
12 F :dyy 0.5367 -0.5857 0.1515 -0.2355 0.1090 -0.8309
|
|||
|
13 F :dzz 0.8935 1.3630 -0.0000 0.2490 -0.0000 0.3738
|
|||
|
14 F :fxxz -0.1115 0.0789 -0.2196 -0.0887 0.2432 0.6542
|
|||
|
15 F :fyyz -0.1115 0.0789 0.2196 -0.0887 -0.2432 0.6542
|
|||
|
16 F :fzzz -0.1888 0.0392 -0.0000 -0.5675 0.0000 0.4343
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B3u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :px 0.8499 -0.1748 -0.4351 -1.9071 -0.0000 0.2934 -0.3128
|
|||
|
2 F :px -0.1629 -0.5276 1.3885 3.0875 0.0000 -1.6269 -2.4284
|
|||
|
3 F :px -0.2381 0.7534 -0.1930 0.1821 -0.0000 0.1263 0.4011
|
|||
|
4 F :dxz -0.0483 0.0324 0.0189 0.0540 -0.0000 0.6893 -0.2485
|
|||
|
5 F :dxz -0.0260 0.0074 0.8381 -0.3521 0.0000 -0.5802 0.3140
|
|||
|
6 F :fxxx 0.0007 0.0433 -0.0624 -0.2310 -0.1227 0.1763 0.4902
|
|||
|
7 F :fxyy 0.0007 0.0433 -0.0624 -0.2310 0.3681 0.1763 0.4902
|
|||
|
8 F :fxzz 0.0106 0.0446 -0.1207 -0.2892 -0.0000 0.3313 0.3693
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :px -2.1010
|
|||
|
2 F :px 1.6853
|
|||
|
3 F :px 0.6513
|
|||
|
4 F :dxz 0.0975
|
|||
|
5 F :dxz -0.6630
|
|||
|
6 F :fxxx -0.2921
|
|||
|
7 F :fxyy -0.2921
|
|||
|
8 F :fxzz 0.6690
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :py 0.8499 -0.1748 -0.4351 -1.9071 -0.0000 0.2934 -0.3128
|
|||
|
2 F :py -0.1629 -0.5276 1.3885 3.0875 0.0000 -1.6269 -2.4284
|
|||
|
3 F :py -0.2381 0.7534 -0.1930 0.1821 0.0000 0.1263 0.4011
|
|||
|
4 F :dyz -0.0483 0.0324 0.0189 0.0540 -0.0000 0.6893 -0.2485
|
|||
|
5 F :dyz -0.0260 0.0074 0.8381 -0.3521 0.0000 -0.5802 0.3140
|
|||
|
6 F :fxxy 0.0007 0.0433 -0.0624 -0.2310 0.3681 0.1763 0.4902
|
|||
|
7 F :fyyy 0.0007 0.0433 -0.0624 -0.2310 -0.1227 0.1763 0.4902
|
|||
|
8 F :fyzz 0.0106 0.0446 -0.1207 -0.2892 -0.0000 0.3313 0.3693
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :py -2.1010
|
|||
|
2 F :py 1.6853
|
|||
|
3 F :py 0.6513
|
|||
|
4 F :dyz 0.0975
|
|||
|
5 F :dyz -0.6630
|
|||
|
6 F :fxxy -0.2921
|
|||
|
7 F :fyyy -0.2921
|
|||
|
8 F :fyzz 0.6690
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (B1g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :dxy 0.0224 -0.4084 0.6857
|
|||
|
2 F :dxy 0.5373 0.3031 -0.2181
|
|||
|
3 F :fxyz -0.0094 0.4393 0.4863
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 5 (B1u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :s 0.7055 0.0039 0.0453 0.0845 -0.0472 -0.0000 -0.2447
|
|||
|
2 F :s -0.0103 0.6202 0.3831 0.0170 0.0973 -0.0000 -1.3941
|
|||
|
3 F :s 0.0138 -0.0188 -0.2687 -0.7620 0.2862 -0.0000 1.8598
|
|||
|
4 F :s -0.0051 0.3817 16.3071 30.1594 -7.8048 0.0000 -25.8690
|
|||
|
5 F :pz -0.0307 0.4325 0.1134 -0.2112 0.1056 0.0000 -0.7609
|
|||
|
6 F :pz 0.0209 -0.0407 -0.1805 -1.5593 -1.1761 0.0000 1.2452
|
|||
|
7 F :pz 0.0113 -0.1419 -4.6562 -6.5280 1.8941 -0.0000 5.3296
|
|||
|
8 F :dxx -0.0002 0.0035 -0.0187 -0.0770 0.0233 -0.0084 0.1687
|
|||
|
9 F :dyy -0.0002 0.0035 -0.0187 -0.0770 0.0233 0.0084 0.1687
|
|||
|
10 F :dzz 0.0034 -0.0065 -0.0400 -0.0467 0.0783 0.0000 0.1355
|
|||
|
11 F :dxx 0.0010 0.0049 -0.2991 -0.7824 0.5790 -0.6598 1.8063
|
|||
|
12 F :dyy 0.0010 0.0049 -0.2991 -0.7824 0.5790 0.6598 1.8063
|
|||
|
13 F :dzz 0.0013 -0.0181 -0.1709 -0.5999 -0.2081 -0.0000 1.5286
|
|||
|
14 F :fxxz -0.0005 -0.0003 -0.0175 0.0405 0.1187 0.0668 -0.0434
|
|||
|
15 F :fyyz -0.0005 -0.0003 -0.0175 0.0405 0.1187 -0.0668 -0.0434
|
|||
|
16 F :fzzz -0.0012 0.0018 -0.0174 0.0342 0.1161 -0.0000 -0.0531
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 F :s -0.2380 0.0000 0.3164 0.0406 0.3500
|
|||
|
2 F :s -1.3632 0.0000 0.5276 -0.2098 0.5570
|
|||
|
3 F :s 1.5527 0.0000 -4.5017 0.7222 -5.4651
|
|||
|
4 F :s -8.8153 -0.0000 14.8112 6.2882 11.5029
|
|||
|
5 F :pz 2.0540 0.0000 -0.7800 -0.1754 0.1999
|
|||
|
6 F :pz -4.3202 -0.0000 2.7202 -1.0609 9.7613
|
|||
|
7 F :pz 1.2534 0.0000 -2.3655 -1.2049 -2.2826
|
|||
|
8 F :dxx -0.0409 -0.1915 -0.3799 -0.0640 -0.2227
|
|||
|
9 F :dyy -0.0409 0.1915 -0.3799 -0.0640 -0.2227
|
|||
|
10 F :dzz 0.5693 0.0000 -0.3542 -0.0184 -1.0948
|
|||
|
11 F :dxx 1.2406 0.5745 -1.7154 -0.5105 -2.2509
|
|||
|
12 F :dyy 1.2406 -0.5745 -1.7154 -0.5105 -2.2509
|
|||
|
13 F :dzz 0.8108 0.0000 -2.2943 0.1364 -2.6621
|
|||
|
14 F :fxxz 0.4369 -0.4717 -0.0222 0.7120 -1.2242
|
|||
|
15 F :fyyz 0.4369 0.4717 -0.0222 0.7120 -1.2242
|
|||
|
16 F :fzzz 0.3189 0.0000 0.2159 -0.1448 -0.8278
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 6 (B2g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :px 0.7073 -0.4353 -0.9008 -2.6969 -0.0000 0.9672 -0.8030
|
|||
|
2 F :px 0.1687 -0.2042 -4.3794 11.0511 0.0000 1.4519 11.1359
|
|||
|
3 F :px 0.7822 2.5168 -1.2588 0.7158 0.0000 0.6179 -0.2155
|
|||
|
4 F :dxz 0.0172 -0.0192 0.1257 -0.3438 -0.0000 0.0713 -0.4516
|
|||
|
5 F :dxz -0.0342 -0.4598 3.4251 -3.6419 -0.0000 -2.0779 -3.0122
|
|||
|
6 F :fxxx 0.0017 0.0356 0.0181 -0.3695 -0.1838 0.0979 -0.8685
|
|||
|
7 F :fxyy 0.0017 0.0356 0.0181 -0.3695 0.5515 0.0979 -0.8685
|
|||
|
8 F :fxzz 0.0007 0.0728 -0.1881 -0.0257 0.0000 0.8046 -0.2206
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :px 3.2289
|
|||
|
2 F :px -1.8275
|
|||
|
3 F :px -0.3743
|
|||
|
4 F :dxz -1.8335
|
|||
|
5 F :dxz -1.1895
|
|||
|
6 F :fxxx 0.3017
|
|||
|
7 F :fxyy 0.3017
|
|||
|
8 F :fxzz 1.0880
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 7 (B3g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :py 0.7073 -0.4353 -0.9008 -2.6969 -0.0000 0.9672 -0.8030
|
|||
|
2 F :py 0.1687 -0.2042 -4.3794 11.0511 0.0000 1.4519 11.1359
|
|||
|
3 F :py 0.7822 2.5168 -1.2588 0.7158 0.0000 0.6179 -0.2155
|
|||
|
4 F :dyz 0.0172 -0.0192 0.1257 -0.3438 0.0000 0.0713 -0.4516
|
|||
|
5 F :dyz -0.0342 -0.4598 3.4251 -3.6419 -0.0000 -2.0779 -3.0122
|
|||
|
6 F :fxxy 0.0017 0.0356 0.0181 -0.3695 0.5515 0.0979 -0.8685
|
|||
|
7 F :fyyy 0.0017 0.0356 0.0181 -0.3695 -0.1838 0.0979 -0.8685
|
|||
|
8 F :fyzz 0.0007 0.0728 -0.1881 -0.0257 0.0000 0.8046 -0.2206
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :py 3.2289
|
|||
|
2 F :py -1.8275
|
|||
|
3 F :py -0.3743
|
|||
|
4 F :dyz -1.8335
|
|||
|
5 F :dyz -1.1895
|
|||
|
6 F :fxxy 0.3017
|
|||
|
7 F :fyyy 0.3017
|
|||
|
8 F :fyzz 1.0880
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 8 (Au )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :dxy 0.0168 -0.3829 0.9921
|
|||
|
2 F :dxy 1.3195 1.1490 0.5314
|
|||
|
3 F :fxyz -0.1336 -0.9434 -1.2546
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.19 seconds
|
|||
|
Total wall time used in SIRIUS : 0.04 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 11:11:21 2019
|
|||
|
Host name : nazare020.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
NOTE: 1 warnings have been issued.
|
|||
|
Check output, result, and error files for "WARNING".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
I am freezing!
|
|||
|
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.9089
|
|||
|
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.7280
|
|||
|
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 68
|
|||
|
Number of t2 amplitudes : 12107
|
|||
|
Total number of amplitudes in ccsd : 12175
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -192.6452076639852464
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -192.6451935813663283
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -192.6465301484084023
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -192.6466434360415292
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -192.6466253993413886
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -192.6466271882650858
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -192.6466276352798843
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -192.6466276635942450
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -192.6466276579299972
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -192.646627657930
|
|||
|
Final 2-norm of the CC vector function: 5.18813282D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -192.1701253941
|
|||
|
|
|||
|
Total MP2 energy: -192.6452076640
|
|||
|
|
|||
|
Total CC2 energy: -192.6466276579
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 12175
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 62
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7472813264 20.3345592845
|
|||
|
2 0.9243038088 25.1515860676
|
|||
|
3 1.2356421792 33.6235340854
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -191.899346331570769
|
|||
|
@@ 1 2 -191.722323849144402
|
|||
|
@@ 1 3 -191.410985478688843
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.3346 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5712 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.4288 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3059
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | -0.701443 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.701443 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.033432 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.033432 |
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.034497 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.034497 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9943
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198566
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023907
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.1516 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1464 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8536 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8347
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.678206 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.678207 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.038126 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.062121 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.038124 |
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.049685 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 63 56 | 8028 | -0.067069 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.049684 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9675
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197126
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033785
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.6235 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 5.5049 %
|
|||
|
|
|||
|
Double Excitation Contribution : 94.4951 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2414
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 41 | | 0.231885 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.686361 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.686361 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9980
|
|||
|
|
|||
|
Printed all single excitations greater than 0.046925
|
|||
|
|
|||
|
Printed all double excitations greater than 0.194417
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 24282
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 62
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6766229689 18.4118475718
|
|||
|
2 0.7118676760 19.3709048395
|
|||
|
3 1.2742852679 34.6750660170
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -191.970004689037467
|
|||
|
@@ 1 2 -191.934759981886288
|
|||
|
@@ 1 3 -191.372342390062045
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4118 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6421 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1864 % / 0.1715 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.6848
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.700875 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.700875 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.022677 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.015402 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9916
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199642
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.011965
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.3709 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5518 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1185 % / 0.3298 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.9028
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | -0.704421 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.704421 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.026484 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | 0.021809 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9968
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199551
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013390
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.6751 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4459 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5429 % / 1.0112 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9589
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 14 | | 0.292133 |
|
|||
|
| 5 5 | 1 1 | 41 | | 0.934991 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 6 5 | 1 1 1 1 | 55 41 | (+) 1526 | -0.029654 |
|
|||
|
| 6 5 6 5 | 1 1 1 1 | 55 41 | (-) 1526 | -0.045840 |
|
|||
|
| 7 5 7 5 | 1 1 1 1 | 62 41 | (+) 1932 | -0.029654 |
|
|||
|
| 7 5 7 5 | 1 1 1 1 | 62 41 | (-) 1932 | -0.045840 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.040474 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198440
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024933
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 38
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2646882689 7.2025341809
|
|||
|
2 1.2144712714 33.0474443773
|
|||
|
3 1.3836004206 37.6496826367
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -192.381939389030691
|
|||
|
@@ 2 2 -191.432156386555164
|
|||
|
@@ 2 3 -191.263027237379646
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2025 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9491 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0509 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6371
|
|||
|
|
|||
|
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 | 38 | | 0.983206 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.037053 |
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.097125 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.081229 |
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.034980 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9926
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196925
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034934
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.0474 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.5339 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.4661 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2881
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 2 1 | 39 | | -0.954301 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | 0.077130 |
|
|||
|
| 8 5 7 5 | 3 9 1 1 | 54 49 | 2646 | 0.059504 |
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.189910 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.118839 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.072929 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9878
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191347
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058193
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.6497 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.2536 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.7464 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1518
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 8 | | 0.148736 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.368801 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.294366 |
|
|||
|
| 2 1 7 7 | 4 4 1 1 | 34 45 | 11058 | 0.848196 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9819
|
|||
|
|
|||
|
Printed all single excitations greater than 0.030024
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197734
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 38
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2449109646 6.6643663560
|
|||
|
2 1.1797949489 32.1038536442
|
|||
|
3 1.3817207153 37.5985332539
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -192.401716693290041
|
|||
|
@@ 2 2 -191.466832709005388
|
|||
|
@@ 2 3 -191.264906942665931
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6644 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0625 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2920 % / 0.6454 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2797
|
|||
|
|
|||
|
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 | 38 | | 0.992050 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.041333 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.034567 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.040204 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9943
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199060
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019364
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.1039 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6091 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3572 % / 1.0337 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4201
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 2 1 | 39 | | 0.981582 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.030723 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.029251 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.027376 |
|
|||
|
| 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | 0.029792 |
|
|||
|
| 8 5 7 5 | 3 9 1 1 | 54 49 | (-) 2646 | 0.029829 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.048848 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.030241 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198604
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023587
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.5985 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 41.3105 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1865 % / 58.5030 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8390
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 8 | | -0.636385 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.532784 |
|
|||
|
| 2 1 7 7 | 4 4 1 1 | 34 45 | (-) 11058 | 0.537908 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.128546
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.153218
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 41
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2646884062 7.2025379176
|
|||
|
2 1.2144713085 33.0474453867
|
|||
|
3 1.3836003355 37.6496803214
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -192.381939251708388
|
|||
|
@@ 3 2 -191.432156349461934
|
|||
|
@@ 3 3 -191.263027322465177
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2025 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9491 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0509 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6371
|
|||
|
|
|||
|
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 | 41 | | 0.983206 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.037053 |
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.081229 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.097125 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.034980 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9926
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196925
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034934
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.0474 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.5339 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.4661 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2881
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 2 1 | 42 | | -0.954301 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 5 13 1 1 | 35 53 | 2843 | 0.059506 |
|
|||
|
| 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | 0.077132 |
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.118839 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.189910 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.072929 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9878
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191347
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058193
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.6497 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.2542 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.7458 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1519
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 8 | | 0.148755 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.294479 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.368865 |
|
|||
|
| 4 2 5 5 | 3 4 1 1 | 23 35 | 10677 | 0.848214 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9820
|
|||
|
|
|||
|
Printed all single excitations greater than 0.030028
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197733
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 41
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2449109757 6.6643666566
|
|||
|
2 1.1797944430 32.1038398760
|
|||
|
3 1.3817206501 37.5985314807
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -192.401716682246160
|
|||
|
@@ 3 2 -191.466833214974997
|
|||
|
@@ 3 3 -191.264907007830629
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6644 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0625 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2921 % / 0.6454 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2797
|
|||
|
|
|||
|
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 | 41 | | 0.992050 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.040204 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.041333 |
|
|||
|
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.034567 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9943
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199060
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019364
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.1038 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6091 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3572 % / 1.0337 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4201
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 2 1 | 42 | | -0.981582 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.027375 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.030722 |
|
|||
|
| 7 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | -0.029830 |
|
|||
|
| 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | -0.029793 |
|
|||
|
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.029251 |
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.048848 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.030241 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198604
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023587
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.5985 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 41.3094 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1890 % / 58.5016 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8390
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 8 | | 0.636376 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.532794 |
|
|||
|
| 4 2 5 5 | 3 4 1 1 | 23 35 | (-) 10677 | -0.537895 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.128545
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.153220
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10938
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 24
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 31
|
|||
|
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 0.7394920927 20.1226034559
|
|||
|
2 0.7472811792 20.3345552791
|
|||
|
3 1.2386841281 33.7063097242
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -191.907135565185200
|
|||
|
@@ 4 2 -191.899346478766887
|
|||
|
@@ 4 3 -191.407943529841049
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.1226 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3962 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.6038 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8327
|
|||
|
|
|||
|
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 | 31 | | 0.700640 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.700640 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.029986 |
|
|||
|
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.029986 |
|
|||
|
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.029986 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.029986 |
|
|||
|
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.028364 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.028364 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.028364 |
|
|||
|
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.028364 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9943
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198390
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025328
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.3346 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9711 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0289 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9489
|
|||
|
|
|||
|
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 | 31 | | 0.699304 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.699304 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.028850 |
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.036465 |
|
|||
|
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.030201 |
|
|||
|
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.030201 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.036465 |
|
|||
|
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.028744 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.040040 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.040040 |
|
|||
|
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.028744 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9941
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197961
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028488
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.7063 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0785 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9215 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0280
|
|||
|
|
|||
|
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 | 31 | | 0.019531 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.019531 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.999408 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9998
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005602
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199922
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 21839
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 24
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 31
|
|||
|
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 0.7118676760 19.3709048395
|
|||
|
2 0.7387409726 20.1021644377
|
|||
|
3 1.2386803066 33.7062057360
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -191.934759981886572
|
|||
|
@@ 4 2 -191.907886685307091
|
|||
|
@@ 4 3 -191.407947351339374
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.3709 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5518 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1185 % / 0.3298 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.9028
|
|||
|
|
|||
|
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 | 31 | | 0.704421 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.704421 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.014786 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.014786 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.013583 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.013583 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9966
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199551
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013390
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.1022 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4206 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1236 % / 0.4558 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.0988
|
|||
|
|
|||
|
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 | 31 | | 0.704310 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.704310 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.018209 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.018209 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.019841 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.019841 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9968
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199420
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015224
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.7062 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3089 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0005 % / 99.6906 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0557
|
|||
|
|
|||
|
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 | 31 | | -0.038711 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.038711 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.998297 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9998
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011116
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199691
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11962
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 56
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 63
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2388509159 6.4994640402
|
|||
|
2 0.2786348506 7.5820399752
|
|||
|
3 1.3515083676 36.7764134547
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -192.407776742077715
|
|||
|
@@ 5 2 -192.367992807284566
|
|||
|
@@ 5 3 -191.295119290294423
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4995 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9234 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0766 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8671
|
|||
|
|
|||
|
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 | 56 | | 0.699261 |
|
|||
|
| 3 7 | 1 1 | 63 | | -0.699261 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.033684 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.063197 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.033684 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.063197 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9941
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197913
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028821
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5820 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5719 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4281 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3391
|
|||
|
|
|||
|
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 | 56 | | 0.697369 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.697370 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.050965 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.065308 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.050963 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.065307 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197557
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031165
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.7764 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.8004 %
|
|||
|
|
|||
|
Double Excitation Contribution : 89.1996 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3480
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 43 | | 0.282565 |
|
|||
|
| 5 1 | 1 2 | 15 | | 0.160865 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.666067 |
|
|||
|
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | 0.666064 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9965
|
|||
|
|
|||
|
Printed all single excitations greater than 0.065728
|
|||
|
|
|||
|
Printed all double excitations greater than 0.188891
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 23855
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 56
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 63
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1934009461 5.2627074498
|
|||
|
2 0.2212440969 6.0203581247
|
|||
|
3 1.3070669268 35.5671003339
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -192.453226711871707
|
|||
|
@@ 5 2 -192.425383561038188
|
|||
|
@@ 5 3 -191.339560731108406
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.2627 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4651 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1893 % / 0.3456 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6369
|
|||
|
|
|||
|
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 | 56 | | 0.703187 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.703188 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.020555 |
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.016386 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.019420 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.016385 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.019420 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.020555 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9955
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199464
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014627
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0204 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4028 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1636 % / 0.4336 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.9014
|
|||
|
|
|||
|
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 | 56 | | -0.704244 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.704250 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.024453 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.019821 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.024454 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.019822 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9969
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199402
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015456
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.5671 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4438 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2975 % / 1.2587 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9535
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 43 | | 0.849617 |
|
|||
|
| 5 1 | 1 2 | 15 | | 0.498197 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 5 | 13 3 1 1 | 13 43 | (-) 2911 | 0.031747 |
|
|||
|
| 5 5 1 5 | 6 3 2 1 | 20 43 | (-) 2918 | 0.031747 |
|
|||
|
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.047442 |
|
|||
|
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.047448 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9882
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198438
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024950
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 39
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 40
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3214920179 8.7482428199
|
|||
|
2 0.4160671563 11.3217632466
|
|||
|
3 1.1914107340 32.4199352335
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -192.325135640014082
|
|||
|
@@ 6 2 -192.230560501653400
|
|||
|
@@ 6 3 -191.455216923974973
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7482 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7112 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2888 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5339
|
|||
|
|
|||
|
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 | 39 | | 0.955161 |
|
|||
|
| 1 6 | 2 1 | 40 | | -0.250654 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.035346 |
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.071323 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.055729 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9923
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197698
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030257
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3218 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3761 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6239 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0919
|
|||
|
|
|||
|
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 | 39 | | 0.244940 |
|
|||
|
| 1 6 | 2 1 | 40 | | 0.954286 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.037626 |
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.040638 |
|
|||
|
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.077924 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.066036 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197359
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032397
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.4199 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1799 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.8201 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3446
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 3 1 | 41 | | 0.700456 |
|
|||
|
| 4 7 | 1 1 | 52 | | 0.700457 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | 0.042988 |
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.042982 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | 0.042920 |
|
|||
|
| 2 5 7 7 | 3 5 1 1 | 33 45 | 11057 | 0.042984 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9943
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198172
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026982
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 39
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 40
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2926092749 7.9623034014
|
|||
|
2 0.4076849141 11.0936708350
|
|||
|
3 1.1601626309 31.5696310957
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -192.354018383078625
|
|||
|
@@ 6 2 -192.238942743798077
|
|||
|
@@ 6 3 -191.486465027019705
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9623 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3533 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1969 % / 0.4498 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.3943
|
|||
|
|
|||
|
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 | 39 | | 0.972854 |
|
|||
|
| 1 6 | 2 1 | 40 | | -0.206215 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.028594 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.022233 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.027899 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9955
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199352
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016084
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0937 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1667 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2536 % / 0.5797 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9092
|
|||
|
|
|||
|
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 | 39 | | 0.203193 |
|
|||
|
| 1 6 | 2 1 | 40 | | 0.972863 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.035914 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.029424 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.033227 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9955
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199165
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018257
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.5696 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5370 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1469 % / 0.3160 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.6629
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 3 1 | 41 | | 0.696440 |
|
|||
|
| 4 7 | 1 1 | 52 | | -0.696124 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.021740 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | -0.016138 |
|
|||
|
| 2 5 7 7 | 3 5 1 1 | 33 45 | (-) 11057 | 0.015350 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199536
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013608
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 42
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 43
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3214920382 8.7482433714
|
|||
|
2 0.4160671560 11.3217632400
|
|||
|
3 1.1914107296 32.4199351160
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -192.325135619748664
|
|||
|
@@ 7 2 -192.230560501894416
|
|||
|
@@ 7 3 -191.455216928292089
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7482 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7112 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2888 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5339
|
|||
|
|
|||
|
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 | 42 | | 0.955161 |
|
|||
|
| 1 7 | 2 1 | 43 | | -0.250653 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.035346 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.055729 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.071322 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9923
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197698
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030257
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3218 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3761 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6239 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0919
|
|||
|
|
|||
|
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 | 42 | | 0.244941 |
|
|||
|
| 1 7 | 2 1 | 43 | | 0.954286 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.040638 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.037626 |
|
|||
|
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.066036 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.077924 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197359
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032397
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.4199 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1797 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.8203 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3441
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 3 1 | 44 | | 0.700454 |
|
|||
|
| 4 6 | 1 1 | 39 | | -0.700457 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.042979 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.042983 |
|
|||
|
| 4 6 5 5 | 2 5 1 1 | 22 35 | 10676 | -0.042991 |
|
|||
|
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | -0.042940 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9943
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198171
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026984
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 42
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 43
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2926094700 7.9623087109
|
|||
|
2 0.4076848630 11.0936694427
|
|||
|
3 1.1601633465 31.5696505678
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -192.354018187957450
|
|||
|
@@ 7 2 -192.238942794967215
|
|||
|
@@ 7 3 -191.486464311434645
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9623 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3532 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1969 % / 0.4498 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.3943
|
|||
|
|
|||
|
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 | 42 | | 0.972853 |
|
|||
|
| 1 7 | 2 1 | 43 | | -0.206218 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.022234 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.027901 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.028595 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9955
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199352
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016084
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0937 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1667 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2536 % / 0.5797 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9092
|
|||
|
|
|||
|
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 | 42 | | 0.203193 |
|
|||
|
| 1 7 | 2 1 | 43 | | 0.972863 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.029424 |
|
|||
|
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.033227 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.035913 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9955
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199165
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018257
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.5697 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5372 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1469 % / 0.3159 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.6659
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 3 1 | 44 | | -0.696284 |
|
|||
|
| 4 6 | 1 1 | 39 | | -0.696284 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.021720 |
|
|||
|
| 4 6 5 5 | 2 5 1 1 | 22 35 | (-) 10676 | 0.015345 |
|
|||
|
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | -0.016111 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199537
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013606
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10938
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 31
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 24
|
|||
|
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 0.2388508456 6.4994621290
|
|||
|
2 0.2437571683 6.6329699597
|
|||
|
3 1.3562946673 36.9066552943
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -192.407776812311539
|
|||
|
@@ 8 2 -192.402870489660899
|
|||
|
@@ 8 3 -191.290332990613592
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4995 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9234 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0766 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8671
|
|||
|
|
|||
|
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 | 31 | | 0.699268 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.699254 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.049672 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.047205 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.047206 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.049673 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197913
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028821
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6330 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0566 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9434 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1032
|
|||
|
|
|||
|
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 | 31 | | 0.699691 |
|
|||
|
| 3 6 | 1 1 | 24 | | -0.699677 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.049804 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.043470 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.043471 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.049804 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198047
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027881
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.9067 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0095 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9905 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0098
|
|||
|
|
|||
|
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 | 31 | | -0.006339 |
|
|||
|
| 2 7 | 2 1 | 32 | | -0.002465 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.006338 |
|
|||
|
| 3 6 | 2 1 | 25 | | 0.002465 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.707048 |
|
|||
|
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.707092 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199990
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 21839
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 31
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 24
|
|||
|
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 0.2212441313 6.0203590609
|
|||
|
2 0.2451246902 6.6701821242
|
|||
|
3 1.3562497831 36.9054339321
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -192.425383526634988
|
|||
|
@@ 8 2 -192.401502967736207
|
|||
|
@@ 8 3 -191.290377874848417
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0204 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4028 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1636 % / 0.4336 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.9016
|
|||
|
|
|||
|
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 | 31 | | 0.704247 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.704247 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.022756 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.021516 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.021516 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.022756 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9969
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199402
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015456
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6702 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3357 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1749 % / 0.4894 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.2283
|
|||
|
|
|||
|
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 | 31 | | 0.704248 |
|
|||
|
| 3 6 | 1 1 | 24 | | -0.704248 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.023152 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.023841 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.023841 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.023152 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9971
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199335
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016301
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.9054 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0158 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 83.5089 % / 16.4752 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0126
|
|||
|
|
|||
|
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 | 31 | | 0.004610 |
|
|||
|
| 2 7 | 2 1 | 32 | | -0.005412 |
|
|||
|
| 2 7 | 3 1 | 33 | | 0.005327 |
|
|||
|
| 3 6 | 1 1 | 24 | | -0.004610 |
|
|||
|
| 3 6 | 2 1 | 25 | | 0.005412 |
|
|||
|
| 3 6 | 3 1 | 26 | | -0.005327 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.913832 |
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.287011 |
|
|||
|
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.287011 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002516
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199984
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 68
|
|||
|
Number of t2 amplitudes : 12107
|
|||
|
Total number of amplitudes in ccsd : 12175
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -192.6466276579299972
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -192.6394929197622048
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -192.6449471116334280
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -192.6451730961271380
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -192.6450385359746349
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -192.6450316164068113
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -192.6450287961010872
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -192.6450282226769275
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -192.6450281819571728
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -192.6450282269998411
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -192.6450282214511560
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -192.645028221451
|
|||
|
Final 2-norm of the CC vector function: 3.63114897D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -192.1701253941
|
|||
|
|
|||
|
Total RSTAR energy: -192.6466276579
|
|||
|
|
|||
|
Total CCSD energy: -192.6450282215
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 12175
|
|||
|
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
|
|||
|
2 9.27107128D-01 3.12459022D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
3 9.27107128D-01-3.12459022D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.74137426
|
|||
|
2 0.92710713
|
|||
|
3 0.92710713
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
2 0.00312459
|
|||
|
3 -0.00312459
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6602807282 17.9671525827
|
|||
|
2 0.6928832457 18.8543122119
|
|||
|
3 0.7511018395 20.4385207347
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -191.984747493205049
|
|||
|
@@ 1 2 -191.952144975733574
|
|||
|
@@ 1 3 -191.893926381979412
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9672 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4315 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5685 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0658
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | -0.045796 |
|
|||
|
| 7 7 | 1 1 | 62 | | -0.045796 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.416218 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.416218 |
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | 0.751159 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9565
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013138
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199568
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8543 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 28.4622 %
|
|||
|
|
|||
|
Double Excitation Contribution : 71.5378 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6308
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | -0.376817 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.376817 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.489765 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.489765 |
|
|||
|
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | -0.201877 |
|
|||
|
| 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | 0.205310 |
|
|||
|
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | 0.201877 |
|
|||
|
| 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | -0.205310 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9641
|
|||
|
|
|||
|
Printed all single excitations greater than 0.106700
|
|||
|
|
|||
|
Printed all double excitations greater than 0.169160
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.4385 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 74.2226 %
|
|||
|
|
|||
|
Double Excitation Contribution : 25.7774 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.6969
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | -0.608683 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.608683 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.103350 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.103350 |
|
|||
|
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | 0.211744 |
|
|||
|
| 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | -0.143870 |
|
|||
|
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.211744 |
|
|||
|
| 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | 0.143870 |
|
|||
|
| 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | -0.208421 |
|
|||
|
| 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | 0.208420 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9901
|
|||
|
|
|||
|
Printed all single excitations greater than 0.172305
|
|||
|
|
|||
|
Printed all double excitations greater than 0.101543
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 24282
|
|||
|
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 0.6666032720 18.1391977502
|
|||
|
2 0.6800314539 18.5045971671
|
|||
|
3 0.6980795967 18.9957121161
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -191.978424949442740
|
|||
|
@@ 1 2 -191.964996767544875
|
|||
|
@@ 1 3 -191.946948624707375
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1392 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6381 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 4.1896 % / 0.1723 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6825
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.686661 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.686661 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.200208 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195589
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041770
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5046 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 16.0307 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0217 % / 83.9476 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4369
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.282697 |
|
|||
|
| 7 7 | 1 1 | 62 | | -0.282697 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | -0.904409 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.080077
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.183270
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9957 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.9384 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1090 % / 12.9526 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5799
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | -0.658212 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.658212 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | 0.299783 |
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | -0.188774 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9960
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186481
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.072282
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
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 0.2682131622 7.2984514060
|
|||
|
2 0.7567614103 20.5925254914
|
|||
|
3 0.8496517162 23.1201992945
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -192.376815059279693
|
|||
|
@@ 2 2 -191.888266811134827
|
|||
|
@@ 2 3 -191.795376505240029
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2985 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6240 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3760 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3499
|
|||
|
|
|||
|
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 | 38 | | 0.981334 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.039154 |
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.102496 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.075562 |
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.050605 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.036966 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9923
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196595
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036748
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.5925 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0081 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9919 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0090
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 15 | | 0.005419 |
|
|||
|
| 1 2 | 2 1 | 16 | | -0.002427 |
|
|||
|
| 2 1 | 1 2 | 8 | | -0.004853 |
|
|||
|
| 5 6 | 2 1 | 39 | | -0.003273 |
|
|||
|
| 5 6 | 3 1 | 40 | | 0.002414 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.381700 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.329846 |
|
|||
|
| 4 1 7 5 | 3 9 1 1 | 54 51 | 8424 | -0.205707 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.780549 |
|
|||
|
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.247703 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9836
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199992
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1202 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.9928 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.0072 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1001
|
|||
|
|
|||
|
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 | 38 | | 0.047571 |
|
|||
|
| 5 6 | 2 1 | 39 | | 0.086947 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.722449 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.427635 |
|
|||
|
| 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | 0.242733 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.292947 |
|
|||
|
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.295799 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
Printed all single excitations greater than 0.019928
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199005
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
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 0.2481135347 6.7515127193
|
|||
|
2 0.6970160262 18.9667708881
|
|||
|
3 0.7518498486 20.4588750974
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -192.396914686791320
|
|||
|
@@ 2 2 -191.948012195300919
|
|||
|
@@ 2 3 -191.893178372889906
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7515 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0760 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2310 % / 0.6929 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3551
|
|||
|
|
|||
|
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 | 38 | | 0.991797 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.043075 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.029413 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.039097 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.020724 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9942
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199074
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019225
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9668 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0010 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 39.9322 % / 60.0667 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0032
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 15 | | 0.001284 |
|
|||
|
| 2 1 | 1 1 | 1 | | 0.000895 |
|
|||
|
| 2 1 | 1 2 | 8 | | 0.001844 |
|
|||
|
| 5 6 | 3 1 | 40 | | -0.001017 |
|
|||
|
| 6 5 | 1 1 | 31 | | 0.001275 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.553718 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.584468 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.227482 |
|
|||
|
| 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.227207 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.400070 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9548
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.000636
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199999
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.4589 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4513 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 57.1658 % / 42.3830 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0673
|
|||
|
|
|||
|
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 | 38 | | 0.045288 |
|
|||
|
| 5 6 | 2 1 | 39 | | 0.047694 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.505331 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.693695 |
|
|||
|
| 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.287328 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | 0.305908 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9576
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013435
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199548
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
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 0.2682131620 7.2984514005
|
|||
|
2 0.7567614048 20.5925253415
|
|||
|
3 0.8496517158 23.1201992837
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -192.376815059481544
|
|||
|
@@ 3 2 -191.888266816641647
|
|||
|
@@ 3 3 -191.795376505636682
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2985 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6240 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3760 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3499
|
|||
|
|
|||
|
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 | 41 | | 0.981334 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.039154 |
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.075562 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.102496 |
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.036966 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.050605 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9923
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196595
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036748
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.5925 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0081 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9919 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0090
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 18 | | 0.005419 |
|
|||
|
| 1 3 | 2 1 | 19 | | -0.002427 |
|
|||
|
| 3 1 | 1 2 | 8 | | -0.004853 |
|
|||
|
| 5 7 | 2 1 | 42 | | -0.003273 |
|
|||
|
| 5 7 | 3 1 | 43 | | 0.002414 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.329801 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.381656 |
|
|||
|
| 3 1 5 5 | 7 13 1 1 | 38 55 | 8624 | -0.205717 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.780594 |
|
|||
|
| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.247693 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9836
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199992
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1202 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.9928 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.0072 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1001
|
|||
|
|
|||
|
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 | 41 | | 0.047571 |
|
|||
|
| 5 7 | 2 1 | 42 | | 0.086947 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.427604 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.722479 |
|
|||
|
| 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | 0.242739 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.292916 |
|
|||
|
| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.295792 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
Printed all single excitations greater than 0.019928
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199005
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
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 0.2481135333 6.7515126811
|
|||
|
2 0.6970160070 18.9667703658
|
|||
|
3 0.7518498482 20.4588750877
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -192.396914688194812
|
|||
|
@@ 3 2 -191.948012214494014
|
|||
|
@@ 3 3 -191.893178373246229
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7515 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0760 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2310 % / 0.6929 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3551
|
|||
|
|
|||
|
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 | 41 | | 0.991797 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.039097 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.043075 |
|
|||
|
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.029413 |
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.020724 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9942
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199074
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019225
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9668 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0010 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 39.9323 % / 60.0667 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0032
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 18 | | -0.001285 |
|
|||
|
| 3 1 | 1 1 | 1 | | -0.000895 |
|
|||
|
| 3 1 | 1 2 | 8 | | -0.001845 |
|
|||
|
| 5 7 | 3 1 | 43 | | 0.001017 |
|
|||
|
| 7 5 | 1 1 | 31 | | -0.001276 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.227862 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.553339 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.584466 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.400450 |
|
|||
|
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | -0.227212 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9548
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.000637
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199999
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.4589 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4513 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 57.1658 % / 42.3830 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0673
|
|||
|
|
|||
|
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 | 41 | | -0.045288 |
|
|||
|
| 5 7 | 2 1 | 42 | | -0.047694 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.505366 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.693696 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.305872 |
|
|||
|
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | -0.287328 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9576
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013435
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199548
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10938
|
|||
|
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 0.6928831996 18.8543109576
|
|||
|
2 0.7192838094 19.5727080945
|
|||
|
3 0.7511015901 20.4385139477
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -191.952145021825430
|
|||
|
@@ 4 2 -191.925744412016144
|
|||
|
@@ 4 3 -191.893926631396710
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8543 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 17.6589 %
|
|||
|
|
|||
|
Double Excitation Contribution : 82.3411 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4631
|
|||
|
|
|||
|
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 | 31 | | -0.296810 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.296810 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.318028 |
|
|||
|
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.272323 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.499231 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.499231 |
|
|||
|
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | 0.272323 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9613
|
|||
|
|
|||
|
Printed all single excitations greater than 0.084045
|
|||
|
|
|||
|
Printed all double excitations greater than 0.181484
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5727 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 64.7415 %
|
|||
|
|
|||
|
Double Excitation Contribution : 35.2585 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.3551
|
|||
|
|
|||
|
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 | 31 | | 0.568262 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.568262 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.291003 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.291003 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.291003 |
|
|||
|
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.291003 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9923
|
|||
|
|
|||
|
Printed all single excitations greater than 0.160924
|
|||
|
|
|||
|
Printed all double excitations greater than 0.118758
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.4385 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 61.6452 %
|
|||
|
|
|||
|
Double Excitation Contribution : 38.3548 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.2678
|
|||
|
|
|||
|
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 | 31 | | 0.554719 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.554719 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.385940 |
|
|||
|
| 4 1 6 6 | 2 4 1 1 | 40 42 | 7686 | 0.131117 |
|
|||
|
| 4 1 6 6 | 1 5 1 1 | 39 43 | 7739 | 0.131117 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.284126 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.284126 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
Printed all single excitations greater than 0.157029
|
|||
|
|
|||
|
Printed all double excitations greater than 0.123862
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 21839
|
|||
|
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 0.6697715568 18.2254111655
|
|||
|
2 0.6800313640 18.5045947216
|
|||
|
3 0.6980797544 18.9957164054
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -191.975256664630990
|
|||
|
@@ 4 2 -191.964996857417162
|
|||
|
@@ 4 3 -191.946948467078812
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2254 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 18.9964 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1004 % / 80.9031 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4843
|
|||
|
|
|||
|
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 | 31 | | -0.307754 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.307754 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | 0.390646 |
|
|||
|
| 4 1 6 6 | 2 4 1 1 | 40 42 | (-) 7686 | -0.183932 |
|
|||
|
| 4 1 6 6 | 1 5 1 1 | 39 43 | (-) 7739 | -0.183932 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.524013 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.524013 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.087170
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.180004
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5046 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 16.0325 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0217 % / 83.9458 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4370
|
|||
|
|
|||
|
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 | 31 | | -0.282713 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.282713 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.422204 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.482195 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.482195 |
|
|||
|
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.422204 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9907
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.080081
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.183268
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9957 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.9384 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1090 % / 12.9526 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5799
|
|||
|
|
|||
|
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 | 31 | | 0.658212 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.658212 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.244278 |
|
|||
|
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.244278 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9929
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186481
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.072282
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11962
|
|||
|
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 0.2381321249 6.4799047432
|
|||
|
2 0.2781161405 7.5679251548
|
|||
|
3 0.8784205250 23.9030384044
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -192.406896096558086
|
|||
|
@@ 5 2 -192.366912080926681
|
|||
|
@@ 5 3 -191.766607696426803
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4799 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4344 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5656 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1626
|
|||
|
|
|||
|
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 | 56 | | 0.697493 |
|
|||
|
| 3 7 | 1 1 | 63 | | -0.697494 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.077410 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.077410 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9925
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197418
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032035
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5679 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1873 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8127 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8781
|
|||
|
|
|||
|
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 | 56 | | 0.695941 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.695941 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.050449 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.075490 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.050449 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.075490 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9925
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197167
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033542
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9030 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0850 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9150 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0292
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 43 | | 0.024911 |
|
|||
|
| 1 5 | 2 1 | 44 | | -0.006070 |
|
|||
|
| 2 6 | 1 1 | 56 | | 0.005999 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.005999 |
|
|||
|
| 5 1 | 1 2 | 15 | | 0.008913 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.562560 |
|
|||
|
| 2 5 5 6 | 7 3 1 1 | 38 40 | 6836 | -0.393883 |
|
|||
|
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | 0.562538 |
|
|||
|
| 4 5 6 7 | 3 3 1 1 | 41 43 | 9917 | -0.393867 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9716
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005832
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199915
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 23855
|
|||
|
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 0.1924071727 5.2356655001
|
|||
|
2 0.2211033643 6.0165285962
|
|||
|
3 0.8319393210 22.6382205040
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -192.452621048786000
|
|||
|
@@ 5 2 -192.423924857147114
|
|||
|
@@ 5 3 -191.813088900416830
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.2357 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4527 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1727 % / 0.3746 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4799
|
|||
|
|
|||
|
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 | 56 | | 0.703071 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.703071 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.020912 |
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.016292 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.022045 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.016292 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.022045 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.020912 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9955
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199452
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014796
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0165 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3762 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1232 % / 0.5006 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6214
|
|||
|
|
|||
|
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 | 56 | | -0.704119 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.704119 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.027561 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.022157 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.027561 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.022157 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9970
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199375
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015797
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.6382 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1366 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0362 % / 99.8272 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0370
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 43 | | -0.032223 |
|
|||
|
| 1 5 | 2 1 | 44 | | 0.011309 |
|
|||
|
| 5 1 | 1 2 | 15 | | 0.009041 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.686598 |
|
|||
|
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | 0.686755 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9717
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007391
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199863
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
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 0.3206804273 8.7261583171
|
|||
|
2 0.4157058817 11.3119324655
|
|||
|
3 0.7467591542 20.3203502565
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -192.324347794106160
|
|||
|
@@ 6 2 -192.229322339744840
|
|||
|
@@ 6 3 -191.898269067278790
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7262 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0793 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9207 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7653
|
|||
|
|
|||
|
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 | 39 | | 0.953127 |
|
|||
|
| 1 6 | 2 1 | 40 | | -0.245530 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.035277 |
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.061614 |
|
|||
|
| 7 5 3 6 | 7 7 1 1 | 42 44 | 3009 | 0.037321 |
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.077543 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.053066 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197058
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034180
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3119 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6627 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3373 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3819
|
|||
|
|
|||
|
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 | 39 | | 0.234916 |
|
|||
|
| 1 6 | 2 1 | 40 | | 0.952960 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.059608 |
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.067905 |
|
|||
|
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.088847 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.064523 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9917
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196634
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036537
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.3204 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3593 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6407 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0600
|
|||
|
|
|||
|
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 | 39 | | 0.057073 |
|
|||
|
| 1 6 | 2 1 | 40 | | 0.014464 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.709203 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | 0.649702 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9636
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011988
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199640
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
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 0.2920303487 7.9465500194
|
|||
|
2 0.4075049505 11.0887737757
|
|||
|
3 0.7221469956 19.6506193533
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -192.352997872751132
|
|||
|
@@ 6 2 -192.237523270945047
|
|||
|
@@ 6 3 -191.922881225850887
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9466 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2941 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1653 % / 0.5407 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.8598
|
|||
|
|
|||
|
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 | 39 | | 0.972812 |
|
|||
|
| 1 6 | 2 1 | 40 | | -0.204657 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.019944 |
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.032951 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.019667 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.028225 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9954
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199293
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016804
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0888 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0218 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2439 % / 0.7344 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0610
|
|||
|
|
|||
|
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 | 40 | | 0.973007 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.031789 |
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.029956 |
|
|||
|
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.038540 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.024700 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.033383 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.027740 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9760
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199019
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019781
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6506 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1760 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 13.3837 % / 86.4403 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0420
|
|||
|
|
|||
|
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 | 39 | | 0.039056 |
|
|||
|
| 2 5 | 1 1 | 32 | | 0.011126 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.527158 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.359079 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | -0.726493 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9676
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008390
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199824
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
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 0.3206804273 8.7261583171
|
|||
|
2 0.4157058817 11.3119324641
|
|||
|
3 0.7467591543 20.3203502589
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -192.324347794105250
|
|||
|
@@ 7 2 -192.229322339795800
|
|||
|
@@ 7 3 -191.898269067191336
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7262 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0793 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9207 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7653
|
|||
|
|
|||
|
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 | 42 | | 0.953127 |
|
|||
|
| 1 7 | 2 1 | 43 | | -0.245530 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.061614 |
|
|||
|
| 5 5 1 7 | 9 10 1 1 | 9 50 | 3390 | 0.037321 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.035277 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.053066 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.077543 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197058
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034180
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3119 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6627 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3373 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3819
|
|||
|
|
|||
|
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 | 42 | | 0.234916 |
|
|||
|
| 1 7 | 2 1 | 43 | | 0.952960 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.067905 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.059608 |
|
|||
|
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.064523 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.088847 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9917
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196634
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036537
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.3204 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3593 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6407 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0600
|
|||
|
|
|||
|
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 | 42 | | 0.057073 |
|
|||
|
| 1 7 | 2 1 | 43 | | 0.014464 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.709203 |
|
|||
|
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | 0.649702 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9636
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011988
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199640
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
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 0.2920303494 7.9465500375
|
|||
|
2 0.4075049501 11.0887737654
|
|||
|
3 0.7221469942 19.6506193166
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -192.352997872087457
|
|||
|
@@ 7 2 -192.237523271323795
|
|||
|
@@ 7 3 -191.922881227202197
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9466 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2941 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1653 % / 0.5407 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.8598
|
|||
|
|
|||
|
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 | 42 | | 0.972812 |
|
|||
|
| 1 7 | 2 1 | 43 | | -0.204657 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.019944 |
|
|||
|
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.019667 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.028225 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.032951 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9954
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199293
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016804
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0888 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0218 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2439 % / 0.7344 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0610
|
|||
|
|
|||
|
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 | 43 | | 0.973007 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.029955 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.027740 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.031789 |
|
|||
|
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.024700 |
|
|||
|
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.033383 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.038540 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9760
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199019
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019781
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6506 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1760 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 13.3837 % / 86.4403 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0420
|
|||
|
|
|||
|
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 | 42 | | 0.039056 |
|
|||
|
| 3 5 | 1 1 | 32 | | 0.011126 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.527075 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | 0.359079 |
|
|||
|
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | -0.726577 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9676
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008390
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199824
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10938
|
|||
|
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 0.2381321246 6.4799047365
|
|||
|
2 0.2431851912 6.6174056706
|
|||
|
3 0.8391650132 22.8348415900
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -192.406896096804473
|
|||
|
@@ 8 2 -192.401843030300597
|
|||
|
@@ 8 3 -191.805863208240055
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4799 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4344 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5656 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1626
|
|||
|
|
|||
|
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 | 31 | | 0.697493 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.697494 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.059245 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.050009 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.050009 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.059245 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9925
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197418
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032035
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6174 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6668 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3332 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4699
|
|||
|
|
|||
|
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 | 31 | | 0.698264 |
|
|||
|
| 3 6 | 1 1 | 24 | | -0.698263 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.059352 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.045707 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.045707 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.059352 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197653
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030550
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8348 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0344 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9656 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0185
|
|||
|
|
|||
|
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 | 31 | | -0.012876 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.012876 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.686690 |
|
|||
|
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.686707 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9713
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003708
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199966
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 21839
|
|||
|
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 0.2211033631 6.0165285642
|
|||
|
2 0.2449222267 6.6646728134
|
|||
|
3 0.7999032151 21.7664737158
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -192.423924858324312
|
|||
|
@@ 8 2 -192.400105994710685
|
|||
|
@@ 8 3 -191.845125006390646
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0165 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3762 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1232 % / 0.5006 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6214
|
|||
|
|
|||
|
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 | 31 | | 0.704119 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.704119 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.026071 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.023647 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.023647 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.026071 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9970
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199375
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015797
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6647 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2929 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1363 % / 0.5708 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.8498
|
|||
|
|
|||
|
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 | 31 | | 0.704069 |
|
|||
|
| 3 6 | 1 1 | 24 | | -0.704069 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.025980 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.025562 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.025562 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.025980 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9970
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199292
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016818
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7665 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0744 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 84.3374 % / 15.5881 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0273
|
|||
|
|
|||
|
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 | 31 | | -0.019045 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.019045 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.898536 |
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.229055 |
|
|||
|
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.229055 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9555
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005457
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199926
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 68
|
|||
|
Number of t2 amplitudes : 12107
|
|||
|
Total number of amplitudes in ccsd : 12175
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -192.6450282214511560
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -192.6544522609724481
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -192.6542987765784858
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -192.6546143253358707
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -192.6546435030227826
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -192.6546210612462744
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -192.6546256882695332
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -192.6546254914418057
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -192.6546253370980253
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -192.6546253692838775
|
|||
|
Iter. 10: Coupled cluster CC3 energy : -192.6546253630549757
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -192.654625363055
|
|||
|
Final 2-norm of the CC vector function: 3.66426387D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -192.1701253941
|
|||
|
|
|||
|
Total RSTAR energy: -192.6450282215
|
|||
|
|
|||
|
Total CC3 energy: -192.6546253631
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 12175
|
|||
|
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= 0.751102
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4911319843 13.3643811221
|
|||
|
2 0.5353236274 14.5668969025
|
|||
|
3 0.5875438553 15.9878815881
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -192.163493378774660
|
|||
|
@@ 1 2 -192.119301735632462
|
|||
|
@@ 1 3 -192.067081507707826
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3644 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0542 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9458 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0233
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | -0.016136 |
|
|||
|
| 7 7 | 1 1 | 62 | | -0.016136 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.366876 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.366876 |
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | 0.822322 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004656
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199946
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5669 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.5196 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.4804 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1608
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | -0.112007 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.112007 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.532761 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.532761 |
|
|||
|
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | -0.277251 |
|
|||
|
| 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | 0.250130 |
|
|||
|
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | 0.277251 |
|
|||
|
| 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | -0.250130 |
|
|||
|
| 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | 0.224682 |
|
|||
|
| 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | -0.224682 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
Printed all single excitations greater than 0.031746
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197464
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9879 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.1976 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.8024 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1101
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | -0.075126 |
|
|||
|
| 7 7 | 1 1 | 62 | | -0.075126 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.404964 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 63 56 | 8028 | 0.464748 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.404964 |
|
|||
|
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | -0.270450 |
|
|||
|
| 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | 0.234990 |
|
|||
|
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.270450 |
|
|||
|
| 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | 0.234990 |
|
|||
|
| 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | 0.258376 |
|
|||
|
| 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | 0.258376 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9724
|
|||
|
|
|||
|
Printed all single excitations greater than 0.021887
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198799
|
|||
|
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= 0.587544
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.498859 13.574654
|
|||
|
2 0.542563 14.763884
|
|||
|
3 0.595803 16.212636
|
|||
|
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= 0.595803
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.498492 13.564661
|
|||
|
2 0.542221 14.754581
|
|||
|
3 0.595412 16.201992
|
|||
|
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= 0.595412
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.498509 13.565115
|
|||
|
2 0.542237 14.755006
|
|||
|
3 0.595430 16.202467
|
|||
|
|
|||
|
Converged root to diff. -0.000017 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -192.059195627187393
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5651 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0624 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9376 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0250
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | -0.017338 |
|
|||
|
| 7 7 | 1 1 | 62 | | -0.017338 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.370650 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.370650 |
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | 0.818224 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004997
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199938
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7550 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.6464 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.3536 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1649
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | -0.114796 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.114796 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.532634 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.532634 |
|
|||
|
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | -0.276920 |
|
|||
|
| 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | 0.250590 |
|
|||
|
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | 0.276920 |
|
|||
|
| 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | -0.250590 |
|
|||
|
| 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | 0.222991 |
|
|||
|
| 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | -0.222991 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9860
|
|||
|
|
|||
|
Printed all single excitations greater than 0.032536
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197336
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.2025 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.2074 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.7926 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1106
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | -0.075432 |
|
|||
|
| 7 7 | 1 1 | 62 | | -0.075432 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.396348 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 63 56 | 8028 | 0.436145 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.396348 |
|
|||
|
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | -0.277861 |
|
|||
|
| 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | 0.240376 |
|
|||
|
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.277861 |
|
|||
|
| 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | 0.240376 |
|
|||
|
| 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | 0.274874 |
|
|||
|
| 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | 0.274874 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9679
|
|||
|
|
|||
|
Printed all single excitations greater than 0.021976
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198789
|
|||
|
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= 0.542237
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.500838 13.628502
|
|||
|
2 0.544422 14.814478
|
|||
|
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= 0.544422
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.500751 13.626128
|
|||
|
2 0.544338 14.812188
|
|||
|
|
|||
|
Converged root to diff. 0.000084 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -192.110287446527906
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6261 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0650 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9350 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0255
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | -0.017701 |
|
|||
|
| 7 7 | 1 1 | 62 | | -0.017701 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.371747 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.371747 |
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | 0.816987 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9718
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005100
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199935
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8122 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.6839 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.3161 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1661
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | -0.115607 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.115607 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.532621 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.532621 |
|
|||
|
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | -0.276803 |
|
|||
|
| 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | 0.250718 |
|
|||
|
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | 0.276803 |
|
|||
|
| 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | -0.250718 |
|
|||
|
| 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | 0.222456 |
|
|||
|
| 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | -0.222456 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
Printed all single excitations greater than 0.032765
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197298
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.500751
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.502591 13.676197
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.502591
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.502517 13.674186
|
|||
|
|
|||
|
Converged root to diff. 0.000074 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -192.152108248321156
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6742 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0671 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9329 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0259
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | -0.017987 |
|
|||
|
| 7 7 | 1 1 | 62 | | -0.017987 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.372586 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.372586 |
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | 0.816049 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9717
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005181
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199933
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 24282
|
|||
|
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= 0.698080
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5097370166 13.8706498056
|
|||
|
2 0.5144816565 13.9997580240
|
|||
|
3 0.5507090716 14.9855561361
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -192.144888346423642
|
|||
|
@@ 1 2 -192.140143706554511
|
|||
|
@@ 1 3 -192.103916291423872
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8706 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3462 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0037 % / 99.6502 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0589
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.041492 |
|
|||
|
| 7 7 | 1 1 | 62 | | -0.041492 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | -0.990616 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9924
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011768
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199654
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9998 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.2341 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 95.6287 % / 0.1372 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2103
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | -0.144556 |
|
|||
|
| 7 7 | 1 1 | 62 | | -0.144556 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.973963 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9952
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.041154
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195720
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9856 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 7.4006 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1303 % / 92.4691 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2827
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.191953 |
|
|||
|
| 7 7 | 1 1 | 62 | | -0.191953 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | -0.956249 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9940
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.054408
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.192457
|
|||
|
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= 0.550709
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.516436 14.052944
|
|||
|
2 0.522547 14.219227
|
|||
|
3 0.558146 15.187929
|
|||
|
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= 0.558146
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.516115 14.044199
|
|||
|
2 0.522162 14.208750
|
|||
|
3 0.557791 15.178261
|
|||
|
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= 0.557791
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.516130 14.044617
|
|||
|
2 0.522180 14.209237
|
|||
|
3 0.557807 15.178701
|
|||
|
|
|||
|
Converged root to diff. -0.000016 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -192.096818343737851
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0446 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3524 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0036 % / 99.6439 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0595
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.041865 |
|
|||
|
| 7 7 | 1 1 | 62 | | -0.041865 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | -0.990468 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9922
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011873
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199647
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2092 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.5840 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 95.2776 % / 0.1384 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2192
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | -0.150413 |
|
|||
|
| 7 7 | 1 1 | 62 | | -0.150413 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.972077 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9951
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.042821
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195362
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1787 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 7.9254 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1316 % / 91.9430 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2934
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.198647 |
|
|||
|
| 7 7 | 1 1 | 62 | | -0.198647 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | -0.953436 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9940
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.056304
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.191911
|
|||
|
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= 0.522180
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.517653 14.086047
|
|||
|
2 0.524005 14.258892
|
|||
|
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= 0.524005
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.517576 14.083950
|
|||
|
2 0.523915 14.256459
|
|||
|
|
|||
|
Converged root to diff. 0.000089 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -192.130710131174851
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0840 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3542 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0036 % / 99.6421 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0596
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.041973 |
|
|||
|
| 7 7 | 1 1 | 62 | | -0.041973 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | -0.990429 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9922
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011904
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199645
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2565 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.6747 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 95.1866 % / 0.1387 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2214
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | -0.151893 |
|
|||
|
| 7 7 | 1 1 | 62 | | -0.151893 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.971589 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9951
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.043242
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195269
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.517576
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.517847 14.091345
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.517847
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.517836 14.091034
|
|||
|
|
|||
|
Converged root to diff. 0.000011 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -192.136789368856853
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0910 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3548 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0036 % / 99.6415 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0597
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.042008 |
|
|||
|
| 7 7 | 1 1 | 62 | | -0.042008 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | -0.990423 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9922
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011913
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199645
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
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= 0.849652
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2687339570 7.3126229547
|
|||
|
2 0.5634939402 15.3334501058
|
|||
|
3 0.6680161759 18.1776448214
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -192.385891406037217
|
|||
|
@@ 2 2 -192.091131422890214
|
|||
|
@@ 2 3 -191.986609187137134
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3126 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1134 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8866 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4118
|
|||
|
|
|||
|
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 | 38 | | 0.973487 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.118790 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.090774 |
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.074399 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.059156 |
|
|||
|
| 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | -0.048498 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9907
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195052
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044211
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3335 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0542 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9458 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0233
|
|||
|
|
|||
|
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 | 38 | | 0.022141 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.271284 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.442674 |
|
|||
|
| 4 1 7 5 | 3 9 1 1 | 54 51 | 8424 | -0.206378 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.781865 |
|
|||
|
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.234800 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004658
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199946
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1776 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7924 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.2076 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0894
|
|||
|
|
|||
|
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 | 38 | | 0.069219 |
|
|||
|
| 5 6 | 2 1 | 39 | | 0.055212 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.668770 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.420214 |
|
|||
|
| 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | 0.243045 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.374023 |
|
|||
|
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.329369 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9691
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017804
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199206
|
|||
|
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= 0.668016
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.268498 7.306198
|
|||
|
2 0.573702 15.611217
|
|||
|
3 0.677377 18.432363
|
|||
|
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= 0.677377
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.268508 7.306463
|
|||
|
2 0.573211 15.597870
|
|||
|
3 0.676927 18.420128
|
|||
|
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= 0.676927
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.268507 7.306439
|
|||
|
2 0.573234 15.598501
|
|||
|
3 0.676949 18.420714
|
|||
|
|
|||
|
Converged root to diff. -0.000022 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -191.977676545573871
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3064 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2323 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7677 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4693
|
|||
|
|
|||
|
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 | 38 | | 0.974105 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.117872 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.089797 |
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.072538 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.057105 |
|
|||
|
| 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | -0.047210 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195174
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043670
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5985 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0442 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9558 %
|
|||
|
|
|||
|
||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 | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 15 | | 0.004613 |
|
|||
|
| 5 6 | 1 1 | 38 | | 0.019786 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.279794 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.433337 |
|
|||
|
| 4 1 7 5 | 3 9 1 1 | 54 51 | 8424 | -0.207811 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.782376 |
|
|||
|
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.237682 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004206
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199956
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4207 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7838 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.2162 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0889
|
|||
|
|
|||
|
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 | 38 | | 0.067564 |
|
|||
|
| 5 6 | 2 1 | 39 | | 0.056459 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.672844 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.421965 |
|
|||
|
| 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | 0.241963 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.369820 |
|
|||
|
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.326212 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9697
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017706
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199215
|
|||
|
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= 0.573234
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.268391 7.303299
|
|||
|
2 0.578477 15.741151
|
|||
|
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= 0.578477
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.268400 7.303546
|
|||
|
2 0.578230 15.734425
|
|||
|
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= 0.578230
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.268400 7.303533
|
|||
|
2 0.578241 15.734739
|
|||
|
|
|||
|
Converged root to diff. -0.000012 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -192.076384321563893
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3035 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2930 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7070 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4995
|
|||
|
|
|||
|
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 | 38 | | 0.974420 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.043435 |
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.117375 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.089276 |
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.071584 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.056079 |
|
|||
|
| 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | -0.046577 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9917
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195236
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043391
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7347 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0397 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9603 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0199
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 15 | | 0.004624 |
|
|||
|
| 5 6 | 1 1 | 38 | | 0.018637 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.284138 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.428580 |
|
|||
|
| 4 1 7 5 | 3 9 1 1 | 54 51 | 8424 | -0.208444 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.782581 |
|
|||
|
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.239105 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9889
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003987
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199960
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.268400
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.268112 7.295697
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.268112
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.268112 7.295686
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -192.386513831167321
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2957 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4410 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5590 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5754
|
|||
|
|
|||
|
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 | 38 | | 0.975190 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.043065 |
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.116113 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.087968 |
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.069245 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.053654 |
|
|||
|
| 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | -0.045008 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9919
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195388
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042704
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
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= 0.751850
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2497642867 6.7964319663
|
|||
|
2 0.5263996638 14.3240634998
|
|||
|
3 0.5729279466 15.5901624791
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -192.404861076392280
|
|||
|
@@ 2 2 -192.128225699251317
|
|||
|
@@ 2 3 -192.081697416471343
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7964 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6647 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3419 % / 0.9934 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5959
|
|||
|
|
|||
|
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 | 38 | | 0.989589 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.050655 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.035901 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.046453 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | -0.023182 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.032104 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9934
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198660
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023111
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3241 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0193 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 56.7948 % / 43.1859 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0139
|
|||
|
|
|||
|
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 | 38 | | 0.012854 |
|
|||
|
| 5 6 | 2 1 | 39 | | 0.003774 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.457104 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.707283 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.217578 |
|
|||
|
| 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.249200 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.342232 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9674
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002781
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199981
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5902 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6122 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 42.1952 % / 57.1926 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0785
|
|||
|
|
|||
|
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 | 38 | | 0.072604 |
|
|||
|
| 5 6 | 2 1 | 39 | | 0.026667 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.527211 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.607529 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.199968 |
|
|||
|
| 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.221085 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | 0.426835 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9613
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015648
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199387
|
|||
|
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= 0.572928
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.249485 6.788819
|
|||
|
2 0.534466 14.543561
|
|||
|
3 0.581537 15.824440
|
|||
|
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= 0.581537
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.249495 6.789108
|
|||
|
2 0.534101 14.533638
|
|||
|
3 0.581148 15.813852
|
|||
|
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= 0.581148
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.249494 6.789072
|
|||
|
2 0.534118 14.534087
|
|||
|
3 0.581166 15.814332
|
|||
|
|
|||
|
Converged root to diff. -0.000018 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -192.073459355326946
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7891 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6962 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3325 % / 0.9713 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7006
|
|||
|
|
|||
|
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 | 38 | | 0.989756 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.050216 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.035460 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.046037 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.031240 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198692
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022837
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5341 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0155 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 55.3965 % / 44.5880 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0125
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 38 | | 0.011358 |
|
|||
|
| 5 6 | 2 1 | 39 | | 0.003577 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.464629 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.697489 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.219115 |
|
|||
|
| 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.248700 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.348312 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9663
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002490
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199984
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8143 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5852 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 43.5843 % / 55.8306 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0767
|
|||
|
|
|||
|
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 | 38 | | 0.070379 |
|
|||
|
| 5 6 | 2 1 | 39 | | 0.027525 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.522967 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.616194 |
|
|||
|
| 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.227896 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | 0.420991 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9424
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015300
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199414
|
|||
|
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= 0.534118
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.249428 6.787284
|
|||
|
2 0.536083 14.587570
|
|||
|
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= 0.536083
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.249435 6.787465
|
|||
|
2 0.536003 14.585371
|
|||
|
|
|||
|
Converged root to diff. 0.000081 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -192.118622823786410
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7875 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7036 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3303 % / 0.9661 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7258
|
|||
|
|
|||
|
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 | 38 | | 0.989796 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.050097 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.035345 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.045914 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.031056 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198699
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022772
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5854 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0147 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 55.0584 % / 44.9269 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0121
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 15 | | 0.002453 |
|
|||
|
| 5 6 | 1 1 | 38 | | 0.011005 |
|
|||
|
| 5 6 | 2 1 | 39 | | 0.003528 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.466390 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.695143 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.219546 |
|
|||
|
| 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.248459 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.349822 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9660
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002421
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199985
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.249435
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.249086 6.777975
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.249086
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.249085 6.777949
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -192.405540297011413
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7779 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7434 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3188 % / 0.9378 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8646
|
|||
|
|
|||
|
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 | 38 | | 0.990009 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.049516 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.034786 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.045360 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.029911 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9933
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198739
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022419
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
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= 0.849652
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2687339571 7.3126229558
|
|||
|
2 0.5634939402 15.3334501079
|
|||
|
3 0.6680161758 18.1776448194
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -192.385891405995181
|
|||
|
@@ 3 2 -192.091131422812765
|
|||
|
@@ 3 3 -191.986609187211229
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3126 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1134 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8866 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4118
|
|||
|
|
|||
|
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 | 41 | | 0.973487 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.090774 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.118790 |
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.059156 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.074399 |
|
|||
|
| 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | -0.048498 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9907
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195052
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044211
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3335 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0542 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9458 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0233
|
|||
|
|
|||
|
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 | 41 | | 0.022141 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.442668 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.271279 |
|
|||
|
| 3 1 5 5 | 7 13 1 1 | 38 55 | 8624 | -0.206379 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.781870 |
|
|||
|
| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.234799 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004658
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199946
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1776 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7924 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.2076 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0894
|
|||
|
|
|||
|
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 | 41 | | 0.069219 |
|
|||
|
| 5 7 | 2 1 | 42 | | 0.055212 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.420182 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.668801 |
|
|||
|
| 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | 0.243053 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.373992 |
|
|||
|
| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.329361 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9691
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017804
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199206
|
|||
|
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= 0.668016
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.268498 7.306198
|
|||
|
2 0.573702 15.611217
|
|||
|
3 0.677377 18.432363
|
|||
|
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= 0.677377
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.268508 7.306463
|
|||
|
2 0.573211 15.597870
|
|||
|
3 0.676927 18.420128
|
|||
|
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= 0.676927
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.268507 7.306439
|
|||
|
2 0.573234 15.598501
|
|||
|
3 0.676949 18.420714
|
|||
|
|
|||
|
Converged root to diff. -0.000022 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -191.977676545680737
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3064 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2323 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7677 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4693
|
|||
|
|
|||
|
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 | 41 | | 0.974105 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.089797 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.117872 |
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.057105 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.072538 |
|
|||
|
| 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | -0.047210 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195174
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043670
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5985 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0442 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9558 %
|
|||
|
|
|||
|
||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 | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 18 | | 0.004613 |
|
|||
|
| 5 7 | 1 1 | 41 | | 0.019786 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.433337 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.279793 |
|
|||
|
| 3 1 5 5 | 7 13 1 1 | 38 55 | 8624 | -0.207811 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.782376 |
|
|||
|
| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.237682 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004206
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199956
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4207 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7838 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.2162 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0889
|
|||
|
|
|||
|
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 | 41 | | 0.067564 |
|
|||
|
| 5 7 | 2 1 | 42 | | 0.056459 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.421936 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.672873 |
|
|||
|
| 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | 0.241970 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.369791 |
|
|||
|
| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.326205 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9697
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017706
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199215
|
|||
|
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= 0.573234
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.268391 7.303299
|
|||
|
2 0.578477 15.741151
|
|||
|
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= 0.578477
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.268400 7.303546
|
|||
|
2 0.578230 15.734425
|
|||
|
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= 0.578230
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.268400 7.303533
|
|||
|
2 0.578241 15.734739
|
|||
|
|
|||
|
Converged root to diff. -0.000012 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -192.076384321563921
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3035 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2930 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7070 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4995
|
|||
|
|
|||
|
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 | 41 | | 0.974420 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.043435 |
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.089276 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.117375 |
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.056079 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.071584 |
|
|||
|
| 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | -0.046577 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9917
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195236
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043391
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7347 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0397 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9603 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0199
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 18 | | 0.004624 |
|
|||
|
| 5 7 | 1 1 | 41 | | 0.018637 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.428580 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.284138 |
|
|||
|
| 3 1 5 5 | 7 13 1 1 | 38 55 | 8624 | -0.208444 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.782581 |
|
|||
|
| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.239105 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9889
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003987
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199960
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.268400
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.268112 7.295697
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.268112
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.268112 7.295686
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -192.386513831167207
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2957 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4410 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5590 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5754
|
|||
|
|
|||
|
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 | 41 | | 0.975190 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.043065 |
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.087968 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.116113 |
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.053654 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.069245 |
|
|||
|
| 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | -0.045008 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9919
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195388
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042704
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
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= 0.751850
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2497642906 6.7964320727
|
|||
|
2 0.5263996572 14.3240633213
|
|||
|
3 0.5729279437 15.5901624002
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -192.404861072480543
|
|||
|
@@ 3 2 -192.128225705809996
|
|||
|
@@ 3 3 -192.081697419369675
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7964 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6647 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3419 % / 0.9934 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5959
|
|||
|
|
|||
|
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 | 41 | | 0.989589 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.046453 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.050655 |
|
|||
|
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.035901 |
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.032101 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.023182 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9934
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198660
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023111
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3241 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0193 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 56.7948 % / 43.1859 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0139
|
|||
|
|
|||
|
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 | 41 | | -0.012854 |
|
|||
|
| 5 7 | 2 1 | 42 | | -0.003776 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.217782 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.456896 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.707282 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.342443 |
|
|||
|
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | -0.249202 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9675
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002782
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199981
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5902 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6122 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 42.1952 % / 57.1927 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0785
|
|||
|
|
|||
|
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 | 41 | | -0.072603 |
|
|||
|
| 5 7 | 2 1 | 42 | | -0.026666 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.199835 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.527342 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.607530 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.426706 |
|
|||
|
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | -0.221083 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9613
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015648
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199387
|
|||
|
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= 0.572928
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.249484 6.788818
|
|||
|
2 0.534466 14.543561
|
|||
|
3 0.581537 15.824439
|
|||
|
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= 0.581537
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.249495 6.789109
|
|||
|
2 0.534101 14.533638
|
|||
|
3 0.581148 15.813853
|
|||
|
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= 0.581148
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.249494 6.789072
|
|||
|
2 0.534118 14.534087
|
|||
|
3 0.581166 15.814332
|
|||
|
|
|||
|
Converged root to diff. -0.000018 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -192.073459344882281
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7891 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6962 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3325 % / 0.9713 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7006
|
|||
|
|
|||
|
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 | 41 | | 0.989756 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.046037 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.050216 |
|
|||
|
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.035460 |
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.031236 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198692
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022837
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5341 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0155 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 55.3965 % / 44.5880 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0125
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 41 | | -0.011358 |
|
|||
|
| 5 7 | 2 1 | 42 | | -0.003577 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.219224 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.464520 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.697489 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.348417 |
|
|||
|
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | -0.248700 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9663
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002490
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199985
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8143 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5852 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 43.5844 % / 55.8304 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0767
|
|||
|
|
|||
|
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 | 41 | | -0.070380 |
|
|||
|
| 5 7 | 2 1 | 42 | | -0.027525 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.523291 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.616194 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.420657 |
|
|||
|
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | -0.227898 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9424
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015300
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199414
|
|||
|
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= 0.534118
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.249428 6.787283
|
|||
|
2 0.536083 14.587570
|
|||
|
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= 0.536083
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.249435 6.787465
|
|||
|
2 0.536003 14.585371
|
|||
|
|
|||
|
Converged root to diff. 0.000081 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -192.118622827196589
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7875 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7036 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3303 % / 0.9661 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7258
|
|||
|
|
|||
|
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 | 41 | | 0.989796 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.045914 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.050097 |
|
|||
|
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.035345 |
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.031056 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198699
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022772
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5854 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0147 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 55.0585 % / 44.9268 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0121
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 18 | | -0.002453 |
|
|||
|
| 5 7 | 1 1 | 41 | | -0.011005 |
|
|||
|
| 5 7 | 2 1 | 42 | | -0.003528 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.219572 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.466363 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.695144 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.349848 |
|
|||
|
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | -0.248458 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9660
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002421
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199985
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.249435
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.249086 6.777975
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.249086
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.249085 6.777949
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -192.405540297284546
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7779 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7434 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3188 % / 0.9378 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8646
|
|||
|
|
|||
|
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 | 41 | | 0.990009 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.045360 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.049516 |
|
|||
|
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.034786 |
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.029911 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9933
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198739
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022419
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10938
|
|||
|
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= 0.751102
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5353234615 14.5668923864
|
|||
|
2 0.5791507980 15.7594948797
|
|||
|
3 0.6182324960 16.8229619787
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -192.119301901594895
|
|||
|
@@ 4 2 -192.075474565060517
|
|||
|
@@ 4 3 -192.036392867091422
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5669 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.3741 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.6259 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1180
|
|||
|
|
|||
|
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 | 31 | | -0.082717 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.082717 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.409466 |
|
|||
|
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.227492 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.559380 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.559380 |
|
|||
|
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | 0.227492 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9543
|
|||
|
|
|||
|
Printed all single excitations greater than 0.023445
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198621
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7595 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.9457 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.0543 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1742
|
|||
|
|
|||
|
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 | 31 | | 0.121150 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.121150 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.488654 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.488654 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.488654 |
|
|||
|
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.488654 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9922
|
|||
|
|
|||
|
Printed all single excitations greater than 0.034326
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197032
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8230 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.1706 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.8294 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1088
|
|||
|
|
|||
|
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 | 31 | | -0.076396 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.076396 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.212264 |
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.335424 |
|
|||
|
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.623299 |
|
|||
|
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | 0.623299 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
Printed all single excitations greater than 0.021639
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198826
|
|||
|
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= 0.618232
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.541272 14.728768
|
|||
|
2 0.585615 15.935390
|
|||
|
3 0.624170 16.984542
|
|||
|
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= 0.624170
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.541019 14.721871
|
|||
|
2 0.585339 15.927889
|
|||
|
3 0.623918 16.977672
|
|||
|
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= 0.623918
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.541030 14.722165
|
|||
|
2 0.585351 15.928209
|
|||
|
3 0.623929 16.977965
|
|||
|
|
|||
|
Converged root to diff. -0.000011 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -192.030696613674252
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7222 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.4310 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.5690 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1205
|
|||
|
|
|||
|
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 | 31 | | -0.084413 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.084413 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.409292 |
|
|||
|
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.228599 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.558501 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.558501 |
|
|||
|
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | 0.228599 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9540
|
|||
|
|
|||
|
Printed all single excitations greater than 0.023925
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198564
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9282 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.1327 %
|
|||
|
|
|||
|
Double Excitation Contribution : 96.8673 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1798
|
|||
|
|
|||
|
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 | 31 | | 0.124939 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.124939 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.488125 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.488125 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.488125 |
|
|||
|
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.488125 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
Printed all single excitations greater than 0.035399
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196842
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9780 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.2945 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.7055 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1145
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | -0.080342 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.080342 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.328490 |
|
|||
|
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.627777 |
|
|||
|
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | 0.627777 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9534
|
|||
|
|
|||
|
Printed all single excitations greater than 0.022755
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198701
|
|||
|
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= 0.585351
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.542657 14.766435
|
|||
|
2 0.587113 15.976163
|
|||
|
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= 0.587113
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.542583 14.764437
|
|||
|
2 0.587034 15.973996
|
|||
|
|
|||
|
Converged root to diff. 0.000080 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -192.067591808840518
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7644 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.4455 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.5545 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1211
|
|||
|
|
|||
|
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 | 31 | | -0.084841 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.084841 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.409297 |
|
|||
|
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.228732 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.558301 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.558301 |
|
|||
|
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | 0.228732 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9539
|
|||
|
|
|||
|
Printed all single excitations greater than 0.024046
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198549
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9740 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.1826 %
|
|||
|
|
|||
|
Double Excitation Contribution : 96.8174 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1813
|
|||
|
|
|||
|
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 | 31 | | 0.125929 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.125929 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.487982 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.487982 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.487982 |
|
|||
|
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.487982 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
Printed all single excitations greater than 0.035680
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196792
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.542583
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.544409 14.814129
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.544409
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.544335 14.812119
|
|||
|
|
|||
|
Converged root to diff. 0.000074 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -192.110289993736302
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8121 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.4661 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.5339 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1220
|
|||
|
|
|||
|
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 | 31 | | -0.085445 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.085445 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.409135 |
|
|||
|
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.229209 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.558029 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.558029 |
|
|||
|
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | 0.229209 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9539
|
|||
|
|
|||
|
Printed all single excitations greater than 0.024217
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198528
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 21839
|
|||
|
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= 0.698080
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5012103864 13.6386283957
|
|||
|
2 0.5097370091 13.8706496013
|
|||
|
3 0.5507090631 14.9855559051
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -192.153414976607280
|
|||
|
@@ 4 2 -192.144888353931549
|
|||
|
@@ 4 3 -192.103916299913379
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6386 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.2054 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0826 % / 97.7120 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1502
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | -0.104717 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.104717 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | 0.445297 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.575976 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.575976 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9401
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.029701
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197782
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8706 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3462 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0037 % / 99.6502 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0589
|
|||
|
|
|||
|
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 | 31 | | -0.041492 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.041492 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.496001 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.494615 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.494615 |
|
|||
|
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.496001 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9924
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011768
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199654
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9856 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 7.4006 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1303 % / 92.4691 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2827
|
|||
|
|
|||
|
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 | 31 | | -0.191953 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.191953 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | -0.482761 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.473487 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.473487 |
|
|||
|
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | -0.482761 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9941
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.054408
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.192457
|
|||
|
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= 0.550709
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.507999 13.823357
|
|||
|
2 0.516436 14.052944
|
|||
|
3 0.558146 15.187929
|
|||
|
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= 0.558146
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.507675 13.814550
|
|||
|
2 0.516115 14.044199
|
|||
|
3 0.557791 15.178261
|
|||
|
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= 0.557791
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.507691 13.814969
|
|||
|
2 0.516130 14.044617
|
|||
|
3 0.557807 15.178701
|
|||
|
|
|||
|
Converged root to diff. -0.000016 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -192.096818343746264
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8150 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.2769 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0839 % / 97.6392 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1526
|
|||
|
|
|||
|
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 | 31 | | -0.106403 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.106403 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | 0.445581 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.574916 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.574916 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9393
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.030179
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197710
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0446 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3524 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0036 % / 99.6439 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0595
|
|||
|
|
|||
|
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 | 31 | | -0.041865 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.041865 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.497248 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.493220 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.493220 |
|
|||
|
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.497248 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9922
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011873
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199647
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1787 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 7.9254 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1316 % / 91.9430 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2934
|
|||
|
|
|||
|
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 | 31 | | -0.198647 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.198647 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | -0.480330 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.473106 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.473106 |
|
|||
|
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | -0.480330 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9940
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.056304
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.191911
|
|||
|
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= 0.516130
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.509489 13.863911
|
|||
|
2 0.517908 14.092984
|
|||
|
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= 0.517908
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.509415 13.861876
|
|||
|
2 0.517834 14.090969
|
|||
|
|
|||
|
Converged root to diff. 0.000074 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -192.136791757525032
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8619 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.2965 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0841 % / 97.6194 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1533
|
|||
|
|
|||
|
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 | 31 | | -0.106862 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.106862 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | 0.445608 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.574693 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.574693 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9391
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.030308
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197690
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0910 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3550 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0036 % / 99.6413 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0597
|
|||
|
|
|||
|
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 | 31 | | -0.042020 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.042020 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.497297 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.493126 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.493126 |
|
|||
|
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.497297 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9922
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011917
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199645
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.509415
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.509772 13.871597
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.509772
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.509757 13.871190
|
|||
|
|
|||
|
Converged root to diff. 0.000015 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -192.144868482782670
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8712 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.2978 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0841 % / 97.6180 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1534
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | -0.106893 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.106893 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | 0.445612 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.574672 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.574672 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9391
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.030317
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197689
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11962
|
|||
|
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= 0.878421
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2392864597 6.5113157911
|
|||
|
2 0.2790631292 7.5936940277
|
|||
|
3 0.6469318719 17.6039117243
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -192.415338903355689
|
|||
|
@@ 5 2 -192.375562233847745
|
|||
|
@@ 5 3 -192.007693491143016
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5113 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7977 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2023 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4980
|
|||
|
|
|||
|
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 | 56 | | 0.695205 |
|
|||
|
| 3 7 | 1 1 | 63 | | -0.695205 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.037373 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.088262 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.037373 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.088262 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9925
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196772
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035790
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5937 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3909 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6091 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1680
|
|||
|
|
|||
|
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 | 56 | | 0.693094 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.693094 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.060679 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.087190 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.060679 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.087190 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9916
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196358
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037995
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.6039 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0591 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9409 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0243
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 56 | | 0.016802 |
|
|||
|
| 3 7 | 1 1 | 63 | | -0.016802 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.575102 |
|
|||
|
| 2 5 5 6 | 7 3 1 1 | 38 40 | 6836 | -0.389267 |
|
|||
|
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.575102 |
|
|||
|
| 4 5 6 7 | 3 3 1 1 | 41 43 | 9917 | 0.389267 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004861
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199941
|
|||
|
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= 0.646932
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.239039 6.504571
|
|||
|
2 0.278507 7.578556
|
|||
|
3 0.660841 17.982390
|
|||
|
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= 0.660841
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.239054 6.504991
|
|||
|
2 0.278534 7.579285
|
|||
|
3 0.660074 17.961534
|
|||
|
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= 0.660074
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.239053 6.504968
|
|||
|
2 0.278532 7.579234
|
|||
|
3 0.660117 17.962690
|
|||
|
|
|||
|
Converged root to diff. -0.000042 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -191.994508649737128
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5050 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8409 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1591 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5366
|
|||
|
|
|||
|
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 | 56 | | 0.695360 |
|
|||
|
| 3 7 | 1 1 | 63 | | -0.695360 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.036961 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.087623 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.036961 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.087623 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9925
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196816
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035548
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5792 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4518 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5482 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2138
|
|||
|
|
|||
|
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 | 56 | | 0.693313 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.693313 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.059818 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.086398 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.059818 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.086398 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9917
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196420
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037673
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9627 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0514 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9486 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0227
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 56 | | 0.015624 |
|
|||
|
| 3 7 | 1 1 | 63 | | -0.015624 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.573996 |
|
|||
|
| 2 5 5 6 | 7 3 1 1 | 38 40 | 6836 | -0.390177 |
|
|||
|
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.573996 |
|
|||
|
| 4 5 6 7 | 3 3 1 1 | 41 43 | 9917 | 0.390177 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004534
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199949
|
|||
|
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= 0.278532
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.238746 6.496603
|
|||
|
2 0.277898 7.561985
|
|||
|
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= 0.277898
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.238745 6.496589
|
|||
|
2 0.277897 7.561957
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -192.376728539335517
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4966 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8975 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1025 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5886
|
|||
|
|
|||
|
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 | 56 | | 0.695564 |
|
|||
|
| 3 7 | 1 1 | 63 | | -0.695564 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.036425 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.086757 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.036425 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.086757 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9926
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196873
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035228
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5620 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5344 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4656 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2777
|
|||
|
|
|||
|
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 | 56 | | 0.693609 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.693609 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.058670 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.085289 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.058670 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.085289 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9918
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196504
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037233
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.238745
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.238722 6.495962
|
|||
|
|
|||
|
Converged root to diff. 0.000023 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -192.415903135110568
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4960 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9022 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0978 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5930
|
|||
|
|
|||
|
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 | 56 | | 0.695581 |
|
|||
|
| 3 7 | 1 1 | 63 | | -0.695581 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.036382 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.086684 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.036382 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.086684 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9926
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196878
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035201
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 23855
|
|||
|
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= 0.831939
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1955100725 5.3200996989
|
|||
|
2 0.2234181759 6.0795178242
|
|||
|
3 0.6084085005 16.5556374645
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -192.459115290586169
|
|||
|
@@ 5 2 -192.431207187142860
|
|||
|
@@ 5 3 -192.046216862527046
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.3201 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3318 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2184 % / 0.4498 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1927
|
|||
|
|
|||
|
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 | 56 | | 0.702652 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.702649 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.024998 |
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.018894 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.025132 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.018899 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.025122 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.024998 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199331
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016348
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0795 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2352 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1444 % / 0.6204 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3910
|
|||
|
|
|||
|
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 | 56 | | -0.703610 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.703610 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.032506 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.025295 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.032505 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.025293 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9968
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199234
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017490
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5556 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0402 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0360 % / 99.9238 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0201
|
|||
|
|
|||
|
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 | 56 | | -0.014067 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.014066 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.694058 |
|
|||
|
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.694057 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9817
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004010
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199960
|
|||
|
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= 0.608409
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.195096 5.308837
|
|||
|
2 0.223088 6.070524
|
|||
|
3 0.621102 16.901033
|
|||
|
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= 0.621102
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.195125 5.309630
|
|||
|
2 0.223113 6.071227
|
|||
|
3 0.620438 16.882988
|
|||
|
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= 0.620438
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.195124 5.309589
|
|||
|
2 0.223112 6.071190
|
|||
|
3 0.620473 16.883934
|
|||
|
|
|||
|
Converged root to diff. -0.000035 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -192.034152180224623
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.3096 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3400 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2149 % / 0.4451 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.2683
|
|||
|
|
|||
|
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 | 56 | | 0.702678 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.702677 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.024690 |
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.018708 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.024940 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.018708 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.024940 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.024690 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199339
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016248
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0712 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2444 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1429 % / 0.6127 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4603
|
|||
|
|
|||
|
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 | 56 | | -0.703643 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.703643 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.032184 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.025108 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.032184 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.025108 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9968
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199243
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017386
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8839 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0369 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0371 % / 99.9260 %
|
|||
|
|
|||
|
||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 6 | 1 1 | 56 | | -0.013477 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.013477 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.693470 |
|
|||
|
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.693470 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9809
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003844
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199963
|
|||
|
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= 0.223112
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.194571 5.294550
|
|||
|
2 0.222670 6.059149
|
|||
|
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= 0.222670
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.194570 5.294529
|
|||
|
2 0.222669 6.059130
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -192.431956420091865
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.2945 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3515 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2100 % / 0.4385 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.3773
|
|||
|
|
|||
|
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 | 56 | | 0.702718 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.702718 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.024246 |
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.018448 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.024671 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.018448 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.024671 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.024246 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199350
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016106
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0591 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2575 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1410 % / 0.6015 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5618
|
|||
|
|
|||
|
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 | 56 | | -0.703690 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.703690 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.031706 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.024830 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.031706 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.024830 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9968
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199256
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017234
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.194570
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.194523 5.293248
|
|||
|
|
|||
|
Converged root to diff. 0.000047 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -192.460102057966481
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.2932 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3515 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2100 % / 0.4385 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.3773
|
|||
|
|
|||
|
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 | 56 | | 0.702718 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.702718 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.024246 |
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.018448 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.024671 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.018448 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.024671 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.024246 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199350
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016106
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
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= 0.746759
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3190153947 8.6808504744
|
|||
|
2 0.4119060325 11.2085333100
|
|||
|
3 0.5475628133 14.8999420916
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -192.335609968343050
|
|||
|
@@ 6 2 -192.242719330509431
|
|||
|
@@ 6 3 -192.107062549763413
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6809 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3434 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6566 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5249
|
|||
|
|
|||
|
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 | 39 | | 0.950725 |
|
|||
|
| 1 6 | 2 1 | 40 | | -0.218115 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.066926 |
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.110115 |
|
|||
|
| 7 5 3 6 | 7 7 1 1 | 42 44 | 3009 | 0.043529 |
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.085732 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.060913 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | -0.047723 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9916
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195288
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043158
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2085 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.5113 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.4887 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7962
|
|||
|
|
|||
|
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 | 40 | | 0.946469 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.133135 |
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.132647 |
|
|||
|
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.100683 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.074055 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9730
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193402
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050946
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8999 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7113 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.2887 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0846
|
|||
|
|
|||
|
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 | 39 | | 0.076060 |
|
|||
|
| 1 6 | 2 1 | 40 | | -0.034401 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.604904 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | 0.758528 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
Printed all single excitations greater than 0.016868
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199287
|
|||
|
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= 0.547563
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.319073 8.682420
|
|||
|
2 0.412348 11.220559
|
|||
|
3 0.559917 15.236122
|
|||
|
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= 0.559917
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.319069 8.682318
|
|||
|
2 0.412325 11.219931
|
|||
|
3 0.559211 15.216904
|
|||
|
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= 0.559211
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.319069 8.682316
|
|||
|
2 0.412325 11.219930
|
|||
|
3 0.559249 15.217931
|
|||
|
|
|||
|
Converged root to diff. -0.000038 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -192.095376657905490
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6823 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5260 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4740 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6207
|
|||
|
|
|||
|
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 | 39 | | 0.951065 |
|
|||
|
| 1 6 | 2 1 | 40 | | -0.220778 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.063470 |
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.105306 |
|
|||
|
| 7 5 3 6 | 7 7 1 1 | 42 44 | 3009 | 0.043190 |
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.085492 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.060502 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | -0.045845 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9916
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195475
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042304
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2199 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9306 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0694 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9340
|
|||
|
|
|||
|
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 | 39 | | 0.195102 |
|
|||
|
| 1 6 | 2 1 | 40 | | 0.947633 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.124000 |
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.125937 |
|
|||
|
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.100173 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.073692 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9913
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193836
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049272
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2179 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6555 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.3445 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0812
|
|||
|
|
|||
|
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 | 39 | | 0.076439 |
|
|||
|
| 1 6 | 2 1 | 40 | | -0.024104 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.615291 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | 0.750012 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
Printed all single excitations greater than 0.016192
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199343
|
|||
|
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= 0.412325
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.319103 8.683243
|
|||
|
2 0.412568 11.226555
|
|||
|
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= 0.412568
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.319103 8.683243
|
|||
|
2 0.412568 11.226554
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -192.242057079899467
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6832 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6402 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3598 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6837
|
|||
|
|
|||
|
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 | 39 | | 0.951267 |
|
|||
|
| 1 6 | 2 1 | 40 | | -0.222476 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.061284 |
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.102233 |
|
|||
|
| 7 5 3 6 | 7 7 1 1 | 42 44 | 3009 | 0.042963 |
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.085291 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.060213 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | -0.044635 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9916
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195592
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041760
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2266 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1834 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8166 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0239
|
|||
|
|
|||
|
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 | 39 | | 0.198268 |
|
|||
|
| 1 6 | 2 1 | 40 | | 0.948303 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.118362 |
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.121631 |
|
|||
|
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.099797 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.073392 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9913
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194096
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048235
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.319103
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.319121 8.683736
|
|||
|
|
|||
|
Converged root to diff. -0.000018 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -192.335503933962144
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6837 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7027 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2973 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7192
|
|||
|
|
|||
|
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 | 39 | | 0.951380 |
|
|||
|
| 1 6 | 2 1 | 40 | | -0.223392 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.060105 |
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.100520 |
|
|||
|
| 7 5 3 6 | 7 7 1 1 | 42 44 | 3009 | 0.042817 |
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.085183 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.060046 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | -0.043920 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9916
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195656
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041460
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
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= 0.722147
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2921097654 7.9487110564
|
|||
|
2 0.4042957584 11.0014472152
|
|||
|
3 0.5293038170 14.4030895268
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -192.362515597704004
|
|||
|
@@ 6 2 -192.250329604696105
|
|||
|
@@ 6 3 -192.125321546104402
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9487 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9913 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2131 % / 0.7956 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9065
|
|||
|
|
|||
|
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 | 39 | | 0.973646 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.037589 |
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.037993 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.023240 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.031802 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | 0.024679 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9762
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198989
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020087
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0014 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7237 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6947 % / 1.5817 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5521
|
|||
|
|
|||
|
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 | 40 | | 0.971087 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.072578 |
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.062355 |
|
|||
|
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.043458 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.038430 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.070098 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197711
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030175
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4031 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.4504 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 20.8284 % / 77.7212 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1213
|
|||
|
|
|||
|
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 | 39 | | 0.104907 |
|
|||
|
| 1 6 | 2 1 | 40 | | 0.058056 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.460917 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.451149 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | -0.712804 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9687
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.024087
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198544
|
|||
|
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= 0.529304
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.292039 7.946773
|
|||
|
2 0.404703 11.012520
|
|||
|
3 0.540297 14.702228
|
|||
|
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= 0.540297
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.292051 7.947107
|
|||
|
2 0.404680 11.011901
|
|||
|
3 0.539714 14.686370
|
|||
|
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= 0.539714
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.292050 7.947085
|
|||
|
2 0.404679 11.011873
|
|||
|
3 0.539745 14.687214
|
|||
|
|
|||
|
Converged root to diff. -0.000031 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -192.114880174675420
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9471 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0210 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2089 % / 0.7702 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0570
|
|||
|
|
|||
|
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 | 39 | | 0.973563 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.035761 |
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.037705 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.022991 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.031659 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | 0.023466 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9760
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199019
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019789
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0119 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9176 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6172 % / 1.4652 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8573
|
|||
|
|
|||
|
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 | 40 | | 0.971515 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.067749 |
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.058888 |
|
|||
|
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.043268 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.038217 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.064465 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197907
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028861
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6872 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.2051 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 19.3822 % / 79.4126 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1104
|
|||
|
|
|||
|
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 | 39 | | 0.098397 |
|
|||
|
| 1 6 | 2 1 | 40 | | 0.047423 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.464135 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.434983 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | -0.720662 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9674
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.021956
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198791
|
|||
|
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= 0.404679
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.291998 7.945681
|
|||
|
2 0.404894 11.017714
|
|||
|
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= 0.404894
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.291999 7.945689
|
|||
|
2 0.404894 11.017724
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -192.249731439576237
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9457 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0379 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2063 % / 0.7558 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1460
|
|||
|
|
|||
|
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 | 39 | | 0.973504 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.034708 |
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.037524 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.022836 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.031557 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | 0.022782 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199036
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019617
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0177 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0255 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5770 % / 1.3975 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0460
|
|||
|
|
|||
|
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 | 40 | | 0.971736 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.064864 |
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.056728 |
|
|||
|
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.043117 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.038056 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.061381 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198016
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028103
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.291999
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.291962 7.944689
|
|||
|
|
|||
|
Converged root to diff. 0.000037 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -192.362663387401341
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9447 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0504 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2045 % / 0.7452 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2129
|
|||
|
|
|||
|
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 | 39 | | 0.973498 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.033909 |
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.037406 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.022734 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.031514 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | 0.022228 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199048
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019490
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
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= 0.746759
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3190153947 8.6808504744
|
|||
|
2 0.4119060325 11.2085333100
|
|||
|
3 0.5475628133 14.8999420914
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -192.335609968343078
|
|||
|
@@ 7 2 -192.242719330509374
|
|||
|
@@ 7 3 -192.107062549769068
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6809 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3434 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6566 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5249
|
|||
|
|
|||
|
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 | 42 | | 0.950725 |
|
|||
|
| 1 7 | 2 1 | 43 | | -0.218115 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.110115 |
|
|||
|
| 5 5 1 7 | 9 10 1 1 | 9 50 | 3390 | 0.043529 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.066926 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.060913 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.085732 |
|
|||
|
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | -0.047723 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9916
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195288
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043158
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2085 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.5113 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.4887 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7962
|
|||
|
|
|||
|
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 | 43 | | 0.946469 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.132647 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.133135 |
|
|||
|
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.074055 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.100683 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9730
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193402
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050946
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8999 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7113 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.2887 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0846
|
|||
|
|
|||
|
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 | 42 | | 0.076060 |
|
|||
|
| 1 7 | 2 1 | 43 | | -0.034401 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.604904 |
|
|||
|
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | 0.758528 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
Printed all single excitations greater than 0.016868
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199287
|
|||
|
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= 0.547563
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.319073 8.682420
|
|||
|
2 0.412348 11.220559
|
|||
|
3 0.559917 15.236122
|
|||
|
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= 0.559917
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.319069 8.682318
|
|||
|
2 0.412325 11.219931
|
|||
|
3 0.559211 15.216904
|
|||
|
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= 0.559211
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.319069 8.682316
|
|||
|
2 0.412325 11.219930
|
|||
|
3 0.559249 15.217931
|
|||
|
|
|||
|
Converged root to diff. -0.000038 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -192.095376657905462
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6823 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5260 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4740 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6207
|
|||
|
|
|||
|
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 | 42 | | 0.951065 |
|
|||
|
| 1 7 | 2 1 | 43 | | -0.220778 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.105306 |
|
|||
|
| 5 5 1 7 | 9 10 1 1 | 9 50 | 3390 | 0.043190 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.063470 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.060502 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.085492 |
|
|||
|
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | -0.045845 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9916
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195475
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042304
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2199 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9306 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0694 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9340
|
|||
|
|
|||
|
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 | 42 | | 0.195102 |
|
|||
|
| 1 7 | 2 1 | 43 | | 0.947633 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.125937 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.124000 |
|
|||
|
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.073692 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.100173 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9913
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193836
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049272
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2179 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6555 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.3445 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0812
|
|||
|
|
|||
|
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 | 42 | | 0.076439 |
|
|||
|
| 1 7 | 2 1 | 43 | | -0.024104 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.615291 |
|
|||
|
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | 0.750012 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
Printed all single excitations greater than 0.016192
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199343
|
|||
|
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= 0.412325
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.319103 8.683243
|
|||
|
2 0.412568 11.226555
|
|||
|
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= 0.412568
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.319103 8.683243
|
|||
|
2 0.412568 11.226554
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -192.242057079899439
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6832 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6402 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3598 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6837
|
|||
|
|
|||
|
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 | 42 | | 0.951267 |
|
|||
|
| 1 7 | 2 1 | 43 | | -0.222476 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.102233 |
|
|||
|
| 5 5 1 7 | 9 10 1 1 | 9 50 | 3390 | 0.042963 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.061284 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.060213 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.085291 |
|
|||
|
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | -0.044635 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9916
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195592
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041760
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2266 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1834 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8166 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0239
|
|||
|
|
|||
|
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 | 42 | | 0.198268 |
|
|||
|
| 1 7 | 2 1 | 43 | | 0.948303 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.121631 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.118362 |
|
|||
|
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.073392 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.099797 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9913
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194096
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048235
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.319103
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.319121 8.683736
|
|||
|
|
|||
|
Converged root to diff. -0.000018 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -192.335503933962144
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6837 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7027 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2973 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7192
|
|||
|
|
|||
|
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 | 42 | | 0.951380 |
|
|||
|
| 1 7 | 2 1 | 43 | | -0.223392 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.100520 |
|
|||
|
| 5 5 1 7 | 9 10 1 1 | 9 50 | 3390 | 0.042817 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.060105 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.060046 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.085183 |
|
|||
|
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | -0.043920 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9916
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195656
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041460
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
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= 0.722147
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2921097654 7.9487110577
|
|||
|
2 0.4042957583 11.0014472132
|
|||
|
3 0.5293038167 14.4030895200
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -192.362515597657904
|
|||
|
@@ 7 2 -192.250329604768382
|
|||
|
@@ 7 3 -192.125321546355678
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9487 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9913 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2131 % / 0.7956 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9065
|
|||
|
|
|||
|
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 | 42 | | 0.973646 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.037589 |
|
|||
|
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.023240 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.031802 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.037993 |
|
|||
|
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | 0.024679 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9762
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198989
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020087
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0014 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7237 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6947 % / 1.5817 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5521
|
|||
|
|
|||
|
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 | 43 | | 0.971087 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.062355 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.070098 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.072578 |
|
|||
|
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.038430 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.043458 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197711
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030175
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4031 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.4504 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 20.8284 % / 77.7212 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1213
|
|||
|
|
|||
|
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 | 42 | | 0.104907 |
|
|||
|
| 1 7 | 2 1 | 43 | | 0.058056 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.460884 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | 0.451149 |
|
|||
|
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | -0.712837 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9687
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.024087
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198544
|
|||
|
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= 0.529304
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.292039 7.946773
|
|||
|
2 0.404703 11.012520
|
|||
|
3 0.540297 14.702228
|
|||
|
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= 0.540297
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.292051 7.947107
|
|||
|
2 0.404680 11.011901
|
|||
|
3 0.539714 14.686370
|
|||
|
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= 0.539714
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.292050 7.947085
|
|||
|
2 0.404679 11.011873
|
|||
|
3 0.539745 14.687214
|
|||
|
|
|||
|
Converged root to diff. -0.000031 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -192.114880174692644
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9471 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0210 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2089 % / 0.7702 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0570
|
|||
|
|
|||
|
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 | 42 | | 0.973563 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.035761 |
|
|||
|
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.022991 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.031659 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.037705 |
|
|||
|
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | 0.023466 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9760
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199019
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019789
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0119 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9176 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6172 % / 1.4652 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8573
|
|||
|
|
|||
|
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 | 43 | | 0.971515 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.058887 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.064465 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.067749 |
|
|||
|
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.038217 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.043268 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197907
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028861
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6872 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.2051 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 19.3822 % / 79.4126 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1104
|
|||
|
|
|||
|
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 | 42 | | 0.098396 |
|
|||
|
| 1 7 | 2 1 | 43 | | 0.047423 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.464122 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | 0.434983 |
|
|||
|
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | -0.720675 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9674
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.021956
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198791
|
|||
|
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= 0.404679
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.291998 7.945681
|
|||
|
2 0.404894 11.017714
|
|||
|
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= 0.404894
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.291999 7.945689
|
|||
|
2 0.404894 11.017724
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -192.249731439578881
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9457 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0379 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2063 % / 0.7558 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1460
|
|||
|
|
|||
|
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 | 42 | | 0.973504 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.034708 |
|
|||
|
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.022836 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.031557 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.037524 |
|
|||
|
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | 0.022782 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199036
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019617
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0177 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0255 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5770 % / 1.3975 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0460
|
|||
|
|
|||
|
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 | 43 | | 0.971736 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.056728 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.061381 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.064864 |
|
|||
|
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.038056 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.043117 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198016
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028103
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.291999
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.291962 7.944689
|
|||
|
|
|||
|
Converged root to diff. 0.000037 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -192.362663387393269
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9447 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0504 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2045 % / 0.7452 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2129
|
|||
|
|
|||
|
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 | 42 | | 0.973498 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.033909 |
|
|||
|
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.022734 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.031514 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.037406 |
|
|||
|
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | 0.022228 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199048
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019490
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10938
|
|||
|
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= 0.839165
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2392403720 6.5100616819
|
|||
|
2 0.2446243492 6.6565671533
|
|||
|
3 0.6140771392 16.7098889702
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -192.415384991023245
|
|||
|
@@ 8 2 -192.410001013850632
|
|||
|
@@ 8 3 -192.040548223823180
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5101 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8056 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1944 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5050
|
|||
|
|
|||
|
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 | 31 | | 0.695233 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.695233 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.067736 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.057710 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.057710 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.067736 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9912
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196780
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035746
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6566 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1161 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8839 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8030
|
|||
|
|
|||
|
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 | 31 | | 0.696282 |
|
|||
|
| 3 6 | 1 1 | 24 | | -0.696282 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.068301 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.053349 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.053349 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.068301 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9923
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197095
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033964
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7099 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1156 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8844 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0340
|
|||
|
|
|||
|
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 | 31 | | -0.023896 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.023896 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.694941 |
|
|||
|
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.694941 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006800
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199884
|
|||
|
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= 0.614077
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.239008 6.503737
|
|||
|
2 0.244369 6.649629
|
|||
|
3 0.629951 17.141836
|
|||
|
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= 0.629951
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.239021 6.504098
|
|||
|
2 0.244384 6.650038
|
|||
|
3 0.628926 17.113942
|
|||
|
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= 0.628926
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.239020 6.504067
|
|||
|
2 0.244383 6.650004
|
|||
|
3 0.628992 17.115749
|
|||
|
|
|||
|
Converged root to diff. -0.000066 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -192.025633127416199
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5041 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8445 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1555 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5399
|
|||
|
|
|||
|
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 | 31 | | 0.695373 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.695373 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.067232 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.057266 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.057266 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.067232 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9913
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196819
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035528
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6500 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1488 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8512 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8372
|
|||
|
|
|||
|
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 | 31 | | 0.696400 |
|
|||
|
| 3 6 | 1 1 | 24 | | -0.696400 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.067780 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.052883 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.052883 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.067780 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9923
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197128
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033771
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1157 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1051 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8949 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0324
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 31 | | -0.022770 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.022770 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.694026 |
|
|||
|
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.694026 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9820
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006483
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199895
|
|||
|
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= 0.244383
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.238724 6.495999
|
|||
|
2 0.244056 6.641111
|
|||
|
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= 0.244056
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.238723 6.495992
|
|||
|
2 0.244056 6.641104
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -192.410569292156140
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4960 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9021 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0979 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5928
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 31 | | 0.695580 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.695580 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.066484 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.056583 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.056583 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.066484 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9914
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196878
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035202
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6411 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1980 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8020 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8897
|
|||
|
|
|||
|
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 | 31 | | 0.696577 |
|
|||
|
| 3 6 | 1 1 | 24 | | -0.696577 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.066997 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.052185 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.052185 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.066997 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9924
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197178
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033478
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.238723
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.238719 6.495877
|
|||
|
|
|||
|
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -192.415906281266047
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4959 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9021 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0979 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5928
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 31 | | 0.695580 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.695580 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.066484 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.056583 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.056583 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.066484 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9914
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196878
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035202
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 21839
|
|||
|
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= 0.799903
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2233668254 6.0781205050
|
|||
|
2 0.2463038289 6.7022681202
|
|||
|
3 0.5899066913 16.0521776248
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -192.431258537680748
|
|||
|
@@ 8 2 -192.408321534170653
|
|||
|
@@ 8 3 -192.064718671761710
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0781 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2366 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1441 % / 0.6193 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4016
|
|||
|
|
|||
|
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 | 31 | | 0.703615 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.703615 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.030030 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.027698 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.027698 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.030030 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9967
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199235
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017474
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7023 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1069 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1670 % / 0.7260 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5345
|
|||
|
|
|||
|
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 | 31 | | 0.703401 |
|
|||
|
| 3 6 | 1 1 | 24 | | -0.703401 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.029972 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.029725 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.029725 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.029972 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9965
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199105
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018900
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0522 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2380 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 92.4094 % / 7.3526 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0488
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 31 | | -0.034344 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.034344 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.947361 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9486
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009758
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199762
|
|||
|
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= 0.589907
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.223064 6.069878
|
|||
|
2 0.246084 6.696277
|
|||
|
3 0.603261 16.415568
|
|||
|
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= 0.603261
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.223091 6.070608
|
|||
|
2 0.246108 6.696939
|
|||
|
3 0.602477 16.394243
|
|||
|
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= 0.602477
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.223089 6.070565
|
|||
|
2 0.246107 6.696900
|
|||
|
3 0.602524 16.395500
|
|||
|
|
|||
|
Converged root to diff. -0.000046 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -192.052101790748310
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0706 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2451 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1428 % / 0.6121 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4658
|
|||
|
|
|||
|
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 | 31 | | 0.703645 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.703645 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.029794 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.027450 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.027450 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.029794 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9968
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199244
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017377
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6969 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1198 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1647 % / 0.7155 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6117
|
|||
|
|
|||
|
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 | 31 | | 0.703447 |
|
|||
|
| 3 6 | 1 1 | 24 | | -0.703447 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.029726 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.029492 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.029492 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.029726 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9966
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199118
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018764
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3955 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2192 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 91.9118 % / 7.8690 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0469
|
|||
|
|
|||
|
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 | 31 | | -0.032948 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.032948 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.944094 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9452
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009364
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199781
|
|||
|
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= 0.246107
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.222691 6.059728
|
|||
|
2 0.245808 6.688771
|
|||
|
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= 0.245808
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.222690 6.059716
|
|||
|
2 0.245807 6.688760
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -192.408817961213913
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0597 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2568 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1411 % / 0.6021 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5565
|
|||
|
|
|||
|
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 | 31 | | 0.703688 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.703688 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.029465 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.027110 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.027110 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.029465 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9968
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199255
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017242
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6888 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1368 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1617 % / 0.7015 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7170
|
|||
|
|
|||
|
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 | 31 | | 0.703508 |
|
|||
|
| 3 6 | 1 1 | 24 | | -0.703508 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.029388 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.029169 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.029169 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.029388 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9966
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199135
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018581
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.222690
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.222655 6.058747
|
|||
|
|
|||
|
Converged root to diff. 0.000036 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -192.431970497026640
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0587 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2568 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1411 % / 0.6021 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5565
|
|||
|
|
|||
|
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 | 31 | | 0.703688 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.703688 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.029465 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.027110 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.027110 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.029465 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9968
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199255
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017242
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -192.1701253941
|
|||
|
Total MP2 energy: -192.6452076640
|
|||
|
Total CC2 energy: -192.6466276579
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.7472813 | 20.33456 | 164009.292 | 98.57 |
|
|||
|
| ^1Ag | 2 | 0.9243038 | 25.15159 | 202861.236 | 97.15 |
|
|||
|
| ^1Ag | 3 | 1.2356422 | 33.62353 | 271192.109 | 5.50 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.6766230 | 18.41185 | 148501.575 | 99.64 |
|
|||
|
| ^3Ag | 2 | 0.7118677 | 19.37090 | 156236.894 | 99.55 |
|
|||
|
| ^3Ag | 3 | 1.2742853 | 34.67507 | 279673.287 | 98.45 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.2646883 | 7.20253 | 58092.360 | 96.95 |
|
|||
|
| ^1B3u | 2 | 1.2144713 | 33.04744 | 266545.632 | 91.53 |
|
|||
|
| ^1B3u | 3 | 1.3836004 | 37.64968 | 303665.189 | 2.25 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.2449110 | 6.66437 | 53751.743 | 99.06 |
|
|||
|
| ^3B3u | 2 | 1.1797949 | 32.10385 | 258935.059 | 98.61 |
|
|||
|
| ^3B3u | 3 | 1.3817207 | 37.59853 | 303252.642 | 41.31 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.2646884 | 7.20254 | 58092.390 | 96.95 |
|
|||
|
| ^1B2u | 2 | 1.2144713 | 33.04745 | 266545.640 | 91.53 |
|
|||
|
| ^1B2u | 3 | 1.3836003 | 37.64968 | 303665.171 | 2.25 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.2449110 | 6.66437 | 53751.746 | 99.06 |
|
|||
|
| ^3B2u | 2 | 1.1797944 | 32.10384 | 258934.948 | 98.61 |
|
|||
|
| ^3B2u | 3 | 1.3817207 | 37.59853 | 303252.628 | 41.31 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.7394921 | 20.12260 | 162299.753 | 98.40 |
|
|||
|
| ^1B1g | 2 | 0.7472812 | 20.33456 | 164009.260 | 97.97 |
|
|||
|
| ^1B1g | 3 | 1.2386841 | 33.70631 | 271859.740 | 0.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.7118677 | 19.37090 | 156236.894 | 99.55 |
|
|||
|
| ^3B1g | 2 | 0.7387410 | 20.10216 | 162134.901 | 99.42 |
|
|||
|
| ^3B1g | 3 | 1.2386803 | 33.70621 | 271858.901 | 0.31 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.2388509 | 6.49946 | 52421.716 | 97.92 |
|
|||
|
| ^1B1u | 2 | 0.2786349 | 7.58204 | 61153.281 | 97.57 |
|
|||
|
| ^1B1u | 3 | 1.3515084 | 36.77641 | 296621.798 | 10.80 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.1934009 | 5.26271 | 42446.601 | 99.47 |
|
|||
|
| ^3B1u | 2 | 0.2212441 | 6.02036 | 48557.466 | 99.40 |
|
|||
|
| ^3B1u | 3 | 1.3070669 | 35.56710 | 286868.029 | 98.44 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.3214920 | 8.74824 | 70559.341 | 97.71 |
|
|||
|
| ^1B2g | 2 | 0.4160672 | 11.32176 | 91316.185 | 97.38 |
|
|||
|
| ^1B2g | 3 | 1.1914107 | 32.41994 | 261484.429 | 98.18 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.2926093 | 7.96230 | 64220.312 | 99.35 |
|
|||
|
| ^3B2g | 2 | 0.4076849 | 11.09367 | 89476.495 | 99.17 |
|
|||
|
| ^3B2g | 3 | 1.1601626 | 31.56963 | 254626.263 | 99.54 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.3214920 | 8.74824 | 70559.346 | 97.71 |
|
|||
|
| ^1B3g | 2 | 0.4160672 | 11.32176 | 91316.185 | 97.38 |
|
|||
|
| ^1B3g | 3 | 1.1914107 | 32.41994 | 261484.428 | 98.18 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.2926095 | 7.96231 | 64220.355 | 99.35 |
|
|||
|
| ^3B3g | 2 | 0.4076849 | 11.09367 | 89476.484 | 99.17 |
|
|||
|
| ^3B3g | 3 | 1.1601633 | 31.56965 | 254626.420 | 99.54 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.2388508 | 6.49946 | 52421.701 | 97.92 |
|
|||
|
| ^1Au | 2 | 0.2437572 | 6.63297 | 53498.514 | 98.06 |
|
|||
|
| ^1Au | 3 | 1.3562947 | 36.90666 | 297672.269 | 0.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.2212441 | 6.02036 | 48557.474 | 99.40 |
|
|||
|
| ^3Au | 2 | 0.2451247 | 6.67018 | 53798.651 | 99.34 |
|
|||
|
| ^3Au | 3 | 1.3562498 | 36.90543 | 297662.418 | 0.02 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -191.8993463316
|
|||
|
2 ^1Ag -191.7223238491
|
|||
|
3 ^1Ag -191.4109854787
|
|||
|
1 ^3Ag -191.9700046890
|
|||
|
2 ^3Ag -191.9347599819
|
|||
|
3 ^3Ag -191.3723423901
|
|||
|
1 ^1B3u -192.3819393890
|
|||
|
2 ^1B3u -191.4321563866
|
|||
|
3 ^1B3u -191.2630272374
|
|||
|
1 ^3B3u -192.4017166933
|
|||
|
2 ^3B3u -191.4668327090
|
|||
|
3 ^3B3u -191.2649069427
|
|||
|
1 ^1B2u -192.3819392517
|
|||
|
2 ^1B2u -191.4321563495
|
|||
|
3 ^1B2u -191.2630273225
|
|||
|
1 ^3B2u -192.4017166822
|
|||
|
2 ^3B2u -191.4668332150
|
|||
|
3 ^3B2u -191.2649070078
|
|||
|
1 ^1B1g -191.9071355652
|
|||
|
2 ^1B1g -191.8993464788
|
|||
|
3 ^1B1g -191.4079435298
|
|||
|
1 ^3B1g -191.9347599819
|
|||
|
2 ^3B1g -191.9078866853
|
|||
|
3 ^3B1g -191.4079473513
|
|||
|
1 ^1B1u -192.4077767421
|
|||
|
2 ^1B1u -192.3679928073
|
|||
|
3 ^1B1u -191.2951192903
|
|||
|
1 ^3B1u -192.4532267119
|
|||
|
2 ^3B1u -192.4253835610
|
|||
|
3 ^3B1u -191.3395607311
|
|||
|
1 ^1B2g -192.3251356400
|
|||
|
2 ^1B2g -192.2305605017
|
|||
|
3 ^1B2g -191.4552169240
|
|||
|
1 ^3B2g -192.3540183831
|
|||
|
2 ^3B2g -192.2389427438
|
|||
|
3 ^3B2g -191.4864650270
|
|||
|
1 ^1B3g -192.3251356197
|
|||
|
2 ^1B3g -192.2305605019
|
|||
|
3 ^1B3g -191.4552169283
|
|||
|
1 ^3B3g -192.3540181880
|
|||
|
2 ^3B3g -192.2389427950
|
|||
|
3 ^3B3g -191.4864643114
|
|||
|
1 ^1Au -192.4077768123
|
|||
|
2 ^1Au -192.4028704897
|
|||
|
3 ^1Au -191.2903329906
|
|||
|
1 ^3Au -192.4253835266
|
|||
|
2 ^3Au -192.4015029677
|
|||
|
3 ^3Au -191.2903778748
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -192.1701253941
|
|||
|
Total RSTAR energy: -192.6466276579
|
|||
|
Total CCSD energy: -192.6450282215
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.6602807 | 17.96715 | 144914.868 | 0.43 |
|
|||
|
| ^1Ag | 2 | 0.6928832 | 18.85431 | 152070.294 | 28.46 |
|
|||
|
| ^1Ag | 3 | 0.7511018 | 20.43852 | 164847.798 | 74.22 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.6666033 | 18.13920 | 146302.506 | 95.64 |
|
|||
|
| ^3Ag | 2 | 0.6800315 | 18.50460 | 149249.651 | 16.03 |
|
|||
|
| ^3Ag | 3 | 0.6980796 | 18.99571 | 153210.761 | 86.94 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.2682132 | 7.29845 | 58865.984 | 96.62 |
|
|||
|
| ^1B3u | 2 | 0.7567614 | 20.59253 | 166089.930 | 0.01 |
|
|||
|
| ^1B3u | 3 | 0.8496517 | 23.12020 | 186476.995 | 0.99 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.2481135 | 6.75151 | 54454.626 | 99.08 |
|
|||
|
| ^3B3u | 2 | 0.6970160 | 18.96677 | 152977.334 | 0.00 |
|
|||
|
| ^3B3u | 3 | 0.7518498 | 20.45888 | 165011.967 | 0.45 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.2682132 | 7.29845 | 58865.984 | 96.62 |
|
|||
|
| ^1B2u | 2 | 0.7567614 | 20.59253 | 166089.929 | 0.01 |
|
|||
|
| ^1B2u | 3 | 0.8496517 | 23.12020 | 186476.995 | 0.99 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.2481135 | 6.75151 | 54454.626 | 99.08 |
|
|||
|
| ^3B2u | 2 | 0.6970160 | 18.96677 | 152977.330 | 0.00 |
|
|||
|
| ^3B2u | 3 | 0.7518498 | 20.45888 | 165011.967 | 0.45 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.6928832 | 18.85431 | 152070.283 | 17.66 |
|
|||
|
| ^1B1g | 2 | 0.7192838 | 19.57271 | 157864.547 | 64.74 |
|
|||
|
| ^1B1g | 3 | 0.7511016 | 20.43851 | 164847.743 | 61.65 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.6697716 | 18.22541 | 146997.864 | 19.00 |
|
|||
|
| ^3B1g | 2 | 0.6800314 | 18.50459 | 149249.632 | 16.03 |
|
|||
|
| ^3B1g | 3 | 0.6980798 | 18.99572 | 153210.795 | 86.94 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.2381321 | 6.47990 | 52263.960 | 97.43 |
|
|||
|
| ^1B1u | 2 | 0.2781161 | 7.56793 | 61039.437 | 97.19 |
|
|||
|
| ^1B1u | 3 | 0.8784205 | 23.90304 | 192791.019 | 0.09 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.1924072 | 5.23567 | 42228.493 | 99.45 |
|
|||
|
| ^3B1u | 2 | 0.2211034 | 6.01653 | 48526.579 | 99.38 |
|
|||
|
| ^3B1u | 3 | 0.8319393 | 22.63822 | 182589.574 | 0.14 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.3206804 | 8.72616 | 70381.218 | 97.08 |
|
|||
|
| ^1B2g | 2 | 0.4157059 | 11.31193 | 91236.894 | 96.66 |
|
|||
|
| ^1B2g | 3 | 0.7467592 | 20.32035 | 163894.689 | 0.36 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.2920303 | 7.94655 | 64093.253 | 99.29 |
|
|||
|
| ^3B2g | 2 | 0.4075050 | 11.08877 | 89436.998 | 99.02 |
|
|||
|
| ^3B2g | 3 | 0.7221470 | 19.65062 | 158492.944 | 0.18 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.3206804 | 8.72616 | 70381.218 | 97.08 |
|
|||
|
| ^1B3g | 2 | 0.4157059 | 11.31193 | 91236.894 | 96.66 |
|
|||
|
| ^1B3g | 3 | 0.7467592 | 20.32035 | 163894.689 | 0.36 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.2920303 | 7.94655 | 64093.253 | 99.29 |
|
|||
|
| ^3B3g | 2 | 0.4075050 | 11.08877 | 89436.998 | 99.02 |
|
|||
|
| ^3B3g | 3 | 0.7221470 | 19.65062 | 158492.944 | 0.18 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.2381321 | 6.47990 | 52263.960 | 97.43 |
|
|||
|
| ^1Au | 2 | 0.2431852 | 6.61741 | 53372.980 | 97.67 |
|
|||
|
| ^1Au | 3 | 0.8391650 | 22.83484 | 184175.430 | 0.03 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.2211034 | 6.01653 | 48526.579 | 99.38 |
|
|||
|
| ^3Au | 2 | 0.2449222 | 6.66467 | 53754.215 | 99.29 |
|
|||
|
| ^3Au | 3 | 0.7999032 | 21.76647 | 175558.462 | 0.07 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -191.9847474932
|
|||
|
2 ^1Ag -191.9521449757
|
|||
|
3 ^1Ag -191.8939263820
|
|||
|
1 ^3Ag -191.9784249494
|
|||
|
2 ^3Ag -191.9649967675
|
|||
|
3 ^3Ag -191.9469486247
|
|||
|
1 ^1B3u -192.3768150593
|
|||
|
2 ^1B3u -191.8882668111
|
|||
|
3 ^1B3u -191.7953765052
|
|||
|
1 ^3B3u -192.3969146868
|
|||
|
2 ^3B3u -191.9480121953
|
|||
|
3 ^3B3u -191.8931783729
|
|||
|
1 ^1B2u -192.3768150595
|
|||
|
2 ^1B2u -191.8882668166
|
|||
|
3 ^1B2u -191.7953765056
|
|||
|
1 ^3B2u -192.3969146882
|
|||
|
2 ^3B2u -191.9480122145
|
|||
|
3 ^3B2u -191.8931783732
|
|||
|
1 ^1B1g -191.9521450218
|
|||
|
2 ^1B1g -191.9257444120
|
|||
|
3 ^1B1g -191.8939266314
|
|||
|
1 ^3B1g -191.9752566646
|
|||
|
2 ^3B1g -191.9649968574
|
|||
|
3 ^3B1g -191.9469484671
|
|||
|
1 ^1B1u -192.4068960966
|
|||
|
2 ^1B1u -192.3669120809
|
|||
|
3 ^1B1u -191.7666076964
|
|||
|
1 ^3B1u -192.4526210488
|
|||
|
2 ^3B1u -192.4239248571
|
|||
|
3 ^3B1u -191.8130889004
|
|||
|
1 ^1B2g -192.3243477941
|
|||
|
2 ^1B2g -192.2293223397
|
|||
|
3 ^1B2g -191.8982690673
|
|||
|
1 ^3B2g -192.3529978728
|
|||
|
2 ^3B2g -192.2375232709
|
|||
|
3 ^3B2g -191.9228812259
|
|||
|
1 ^1B3g -192.3243477941
|
|||
|
2 ^1B3g -192.2293223398
|
|||
|
3 ^1B3g -191.8982690672
|
|||
|
1 ^3B3g -192.3529978721
|
|||
|
2 ^3B3g -192.2375232713
|
|||
|
3 ^3B3g -191.9228812272
|
|||
|
1 ^1Au -192.4068960968
|
|||
|
2 ^1Au -192.4018430303
|
|||
|
3 ^1Au -191.8058632082
|
|||
|
1 ^3Au -192.4239248583
|
|||
|
2 ^3Au -192.4001059947
|
|||
|
3 ^3Au -191.8451250064
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -192.1701253941
|
|||
|
Total RSTAR energy: -192.6450282215
|
|||
|
Total CC3 energy: -192.6546253631
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.5025171 | 13.67419 | 110289.757 | 0.07 |
|
|||
|
| ^1Ag | 2 | 0.5443379 | 14.81219 | 119468.362 | 2.68 |
|
|||
|
| ^1Ag | 3 | 0.5954297 | 16.20247 | 130681.721 | 1.21 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.5178360 | 14.09103 | 113651.863 | 0.35 |
|
|||
|
| ^3Ag | 2 | 0.5239152 | 14.25646 | 114986.101 | 4.67 |
|
|||
|
| ^3Ag | 3 | 0.5578070 | 15.17870 | 122424.489 | 7.93 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.2681115 | 7.29569 | 58843.679 | 95.44 |
|
|||
|
| ^1B3u | 2 | 0.5782410 | 15.73474 | 126909.238 | 0.04 |
|
|||
|
| ^1B3u | 3 | 0.6769488 | 18.42071 | 148573.091 | 0.78 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.2490851 | 6.77795 | 54667.853 | 98.74 |
|
|||
|
| ^3B3u | 2 | 0.5360025 | 14.58537 | 117638.959 | 0.01 |
|
|||
|
| ^3B3u | 3 | 0.5811660 | 15.81433 | 127551.194 | 0.59 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.2681115 | 7.29569 | 58843.679 | 95.44 |
|
|||
|
| ^1B2u | 2 | 0.5782410 | 15.73474 | 126909.238 | 0.04 |
|
|||
|
| ^1B2u | 3 | 0.6769488 | 18.42071 | 148573.091 | 0.78 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.2490851 | 6.77795 | 54667.852 | 98.74 |
|
|||
|
| ^3B2u | 2 | 0.5360025 | 14.58537 | 117638.958 | 0.01 |
|
|||
|
| ^3B2u | 3 | 0.5811660 | 15.81433 | 127551.196 | 0.59 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.5443354 | 14.81212 | 119467.803 | 1.47 |
|
|||
|
| ^1B1g | 2 | 0.5870336 | 15.97400 | 128838.972 | 3.18 |
|
|||
|
| ^1B1g | 3 | 0.6239287 | 16.97796 | 136936.531 | 1.29 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.5097569 | 13.87119 | 111878.702 | 2.30 |
|
|||
|
| ^3B1g | 2 | 0.5178336 | 14.09097 | 113651.339 | 0.36 |
|
|||
|
| ^3B1g | 3 | 0.5578070 | 15.17870 | 122424.489 | 7.93 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.2387222 | 6.49596 | 52393.472 | 96.90 |
|
|||
|
| ^1B1u | 2 | 0.2778968 | 7.56196 | 60991.302 | 96.53 |
|
|||
|
| ^1B1u | 3 | 0.6601167 | 17.96269 | 144878.871 | 0.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.1945233 | 5.29325 | 42692.930 | 99.35 |
|
|||
|
| ^3B1u | 2 | 0.2226689 | 6.05913 | 48870.184 | 99.26 |
|
|||
|
| ^3B1u | 3 | 0.6204732 | 16.88393 | 136178.122 | 0.04 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.3191214 | 8.68374 | 70039.057 | 95.70 |
|
|||
|
| ^1B2g | 2 | 0.4125683 | 11.22655 | 90548.271 | 94.18 |
|
|||
|
| ^1B2g | 3 | 0.5592487 | 15.21793 | 122740.902 | 0.66 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.2919620 | 7.94469 | 64078.246 | 99.05 |
|
|||
|
| ^3B2g | 2 | 0.4048939 | 11.01772 | 88863.944 | 98.03 |
|
|||
|
| ^3B2g | 3 | 0.5397452 | 14.68721 | 118460.375 | 1.21 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.3191214 | 8.68374 | 70039.057 | 95.70 |
|
|||
|
| ^1B3g | 2 | 0.4125683 | 11.22655 | 90548.271 | 94.18 |
|
|||
|
| ^1B3g | 3 | 0.5592487 | 15.21793 | 122740.902 | 0.66 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.2919620 | 7.94469 | 64078.246 | 99.05 |
|
|||
|
| ^3B3g | 2 | 0.4048939 | 11.01772 | 88863.944 | 98.03 |
|
|||
|
| ^3B3g | 3 | 0.5397452 | 14.68721 | 118460.375 | 1.21 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.2387191 | 6.49588 | 52392.782 | 96.90 |
|
|||
|
| ^1Au | 2 | 0.2440561 | 6.64110 | 53564.116 | 97.20 |
|
|||
|
| ^1Au | 3 | 0.6289922 | 17.11575 | 138047.838 | 0.11 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.2226549 | 6.05875 | 48867.094 | 99.26 |
|
|||
|
| ^3Au | 2 | 0.2458074 | 6.68876 | 53948.488 | 99.14 |
|
|||
|
| ^3Au | 3 | 0.6025236 | 16.39550 | 132238.638 | 0.22 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -192.1521082483
|
|||
|
2 ^1Ag -192.1102874465
|
|||
|
3 ^1Ag -192.0591956272
|
|||
|
1 ^3Ag -192.1367893689
|
|||
|
2 ^3Ag -192.1307101312
|
|||
|
3 ^3Ag -192.0968183437
|
|||
|
1 ^1B3u -192.3865138312
|
|||
|
2 ^1B3u -192.0763843216
|
|||
|
3 ^1B3u -191.9776765456
|
|||
|
1 ^3B3u -192.4055402970
|
|||
|
2 ^3B3u -192.1186228238
|
|||
|
3 ^3B3u -192.0734593553
|
|||
|
1 ^1B2u -192.3865138312
|
|||
|
2 ^1B2u -192.0763843216
|
|||
|
3 ^1B2u -191.9776765457
|
|||
|
1 ^3B2u -192.4055402973
|
|||
|
2 ^3B2u -192.1186228272
|
|||
|
3 ^3B2u -192.0734593449
|
|||
|
1 ^1B1g -192.1102899937
|
|||
|
2 ^1B1g -192.0675918088
|
|||
|
3 ^1B1g -192.0306966137
|
|||
|
1 ^3B1g -192.1448684828
|
|||
|
2 ^3B1g -192.1367917575
|
|||
|
3 ^3B1g -192.0968183437
|
|||
|
1 ^1B1u -192.4159031351
|
|||
|
2 ^1B1u -192.3767285393
|
|||
|
3 ^1B1u -191.9945086497
|
|||
|
1 ^3B1u -192.4601020580
|
|||
|
2 ^3B1u -192.4319564201
|
|||
|
3 ^3B1u -192.0341521802
|
|||
|
1 ^1B2g -192.3355039340
|
|||
|
2 ^1B2g -192.2420570799
|
|||
|
3 ^1B2g -192.0953766579
|
|||
|
1 ^3B2g -192.3626633874
|
|||
|
2 ^3B2g -192.2497314396
|
|||
|
3 ^3B2g -192.1148801747
|
|||
|
1 ^1B3g -192.3355039340
|
|||
|
2 ^1B3g -192.2420570799
|
|||
|
3 ^1B3g -192.0953766579
|
|||
|
1 ^3B3g -192.3626633874
|
|||
|
2 ^3B3g -192.2497314396
|
|||
|
3 ^3B3g -192.1148801747
|
|||
|
1 ^1Au -192.4159062813
|
|||
|
2 ^1Au -192.4105692922
|
|||
|
3 ^1Au -192.0256331274
|
|||
|
1 ^3Au -192.4319704970
|
|||
|
2 ^3Au -192.4088179612
|
|||
|
3 ^3Au -192.0521017907
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 10889.015 2857.547
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 11:58:59 2019
|
|||
|
Host name : nazare020.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 3 hours 1 minute 30 seconds
|
|||
|
Total wall time used in DALTON: 47 minutes 38 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 11:58:59 2019
|
|||
|
Host name : nazare020.cluster
|