16167 lines
646 KiB
Plaintext
16167 lines
646 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Jan 22 20:04:09 2020
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Host name : nazare089.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 1.200
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 9.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 0.60000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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* Character table
|
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|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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B2g | 1 -1 1 -1 1 -1 1 -1
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B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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* Direct product table
|
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|
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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B2u | B2u B1g Ag B3u B3g Au B1u B2g
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B1g | B1g B2u B3u Ag Au B3g B2g B1u
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B1u | B1u B2g B3g Au Ag B3u B2u B1g
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B2g | B2g B1u Au B3g B3u Ag B1g B2u
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B3g | B3g Au B1u B2g B2u B1g Ag B3u
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Au | Au B3g B2g B1u B1g B2u B3u Ag
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Isotopic Masses
|
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---------------
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F _1 18.998403
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F _2 18.998403
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|
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Total mass: 37.996806 amu
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Natural abundance: 100.000 %
|
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|
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Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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|||
|
|
|||
|
Atoms and basis sets
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of atom types : 1
|
|||
|
Total number of atoms: 2
|
|||
|
|
|||
|
Basis set used is "cc-pVQZ" from the basis set library.
|
|||
|
|
|||
|
label atoms charge prim cont basis
|
|||
|
----------------------------------------------------------------------
|
|||
|
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 18.0000 166 140
|
|||
|
----------------------------------------------------------------------
|
|||
|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
|||
|
|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
|||
|
|
|||
|
|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.6000000000
|
|||
|
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6000000000
|
|||
|
|
|||
|
|
|||
|
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: 0.635013 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
|
|||
|
between atoms 2 and 1, "F _2" and "F _1".
|
|||
|
|
|||
|
Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 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 0.635013
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 3.830468 0.000000 1.000000 0.000000
|
|||
|
IC 3.830468 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 131936.62 MHz ( 4.400932 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 67.500000000000 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
|||
|
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 F s 1 + 2
|
|||
|
2 F s 3 + 4
|
|||
|
3 F s 5 + 6
|
|||
|
4 F s 7 + 8
|
|||
|
5 F s 9 + 10
|
|||
|
6 F pz 15 - 16
|
|||
|
7 F pz 21 - 22
|
|||
|
8 F pz 27 - 28
|
|||
|
9 F pz 33 - 34
|
|||
|
10 F dxx 35 + 36
|
|||
|
11 F dyy 41 + 42
|
|||
|
12 F dzz 45 + 46
|
|||
|
13 F dxx 47 + 48
|
|||
|
14 F dyy 53 + 54
|
|||
|
15 F dzz 57 + 58
|
|||
|
16 F dxx 59 + 60
|
|||
|
17 F dyy 65 + 66
|
|||
|
18 F dzz 69 + 70
|
|||
|
19 F fxxz 75 - 76
|
|||
|
20 F fyyz 85 - 86
|
|||
|
21 F fzzz 89 - 90
|
|||
|
22 F fxxz 95 - 96
|
|||
|
23 F fyyz 105 - 106
|
|||
|
24 F fzzz 109 - 110
|
|||
|
25 F g500 111 + 112
|
|||
|
26 F g500 117 + 118
|
|||
|
27 F g500 121 + 122
|
|||
|
28 F g500 131 + 132
|
|||
|
29 F g500 135 + 136
|
|||
|
30 F g500 139 + 140
|
|||
|
|
|||
|
|
|||
|
Symmetry B3u( 2)
|
|||
|
|
|||
|
31 F px 11 + 12
|
|||
|
32 F px 17 + 18
|
|||
|
33 F px 23 + 24
|
|||
|
34 F px 29 + 30
|
|||
|
35 F dxz 39 - 40
|
|||
|
36 F dxz 51 - 52
|
|||
|
37 F dxz 63 - 64
|
|||
|
38 F fxxx 71 + 72
|
|||
|
39 F fxyy 77 + 78
|
|||
|
40 F fxzz 81 + 82
|
|||
|
41 F fxxx 91 + 92
|
|||
|
42 F fxyy 97 + 98
|
|||
|
43 F fxzz 101 + 102
|
|||
|
44 F g500 115 - 116
|
|||
|
45 F g500 125 - 126
|
|||
|
46 F g500 129 - 130
|
|||
|
|
|||
|
|
|||
|
Symmetry B2u( 3)
|
|||
|
|
|||
|
47 F py 13 + 14
|
|||
|
48 F py 19 + 20
|
|||
|
49 F py 25 + 26
|
|||
|
50 F py 31 + 32
|
|||
|
51 F dyz 43 - 44
|
|||
|
52 F dyz 55 - 56
|
|||
|
53 F dyz 67 - 68
|
|||
|
54 F fxxy 73 + 74
|
|||
|
55 F fyyy 83 + 84
|
|||
|
56 F fyzz 87 + 88
|
|||
|
57 F fxxy 93 + 94
|
|||
|
58 F fyyy 103 + 104
|
|||
|
59 F fyzz 107 + 108
|
|||
|
60 F g500 119 - 120
|
|||
|
61 F g500 133 - 134
|
|||
|
62 F g500 137 - 138
|
|||
|
|
|||
|
|
|||
|
Symmetry B1g( 4)
|
|||
|
|
|||
|
63 F dxy 37 + 38
|
|||
|
64 F dxy 49 + 50
|
|||
|
65 F dxy 61 + 62
|
|||
|
66 F fxyz 79 - 80
|
|||
|
67 F fxyz 99 - 100
|
|||
|
68 F g500 113 + 114
|
|||
|
69 F g500 123 + 124
|
|||
|
70 F g500 127 + 128
|
|||
|
|
|||
|
|
|||
|
Symmetry B1u( 5)
|
|||
|
|
|||
|
71 F s 1 - 2
|
|||
|
72 F s 3 - 4
|
|||
|
73 F s 5 - 6
|
|||
|
74 F s 7 - 8
|
|||
|
75 F s 9 - 10
|
|||
|
76 F pz 15 + 16
|
|||
|
77 F pz 21 + 22
|
|||
|
78 F pz 27 + 28
|
|||
|
79 F pz 33 + 34
|
|||
|
80 F dxx 35 - 36
|
|||
|
81 F dyy 41 - 42
|
|||
|
82 F dzz 45 - 46
|
|||
|
83 F dxx 47 - 48
|
|||
|
84 F dyy 53 - 54
|
|||
|
85 F dzz 57 - 58
|
|||
|
86 F dxx 59 - 60
|
|||
|
87 F dyy 65 - 66
|
|||
|
88 F dzz 69 - 70
|
|||
|
89 F fxxz 75 + 76
|
|||
|
90 F fyyz 85 + 86
|
|||
|
91 F fzzz 89 + 90
|
|||
|
92 F fxxz 95 + 96
|
|||
|
93 F fyyz 105 + 106
|
|||
|
94 F fzzz 109 + 110
|
|||
|
95 F g500 111 - 112
|
|||
|
96 F g500 117 - 118
|
|||
|
97 F g500 121 - 122
|
|||
|
98 F g500 131 - 132
|
|||
|
99 F g500 135 - 136
|
|||
|
100 F g500 139 - 140
|
|||
|
|
|||
|
|
|||
|
Symmetry B2g( 6)
|
|||
|
|
|||
|
101 F px 11 - 12
|
|||
|
102 F px 17 - 18
|
|||
|
103 F px 23 - 24
|
|||
|
104 F px 29 - 30
|
|||
|
105 F dxz 39 + 40
|
|||
|
106 F dxz 51 + 52
|
|||
|
107 F dxz 63 + 64
|
|||
|
108 F fxxx 71 - 72
|
|||
|
109 F fxyy 77 - 78
|
|||
|
110 F fxzz 81 - 82
|
|||
|
111 F fxxx 91 - 92
|
|||
|
112 F fxyy 97 - 98
|
|||
|
113 F fxzz 101 - 102
|
|||
|
114 F g500 115 + 116
|
|||
|
115 F g500 125 + 126
|
|||
|
116 F g500 129 + 130
|
|||
|
|
|||
|
|
|||
|
Symmetry B3g( 7)
|
|||
|
|
|||
|
117 F py 13 - 14
|
|||
|
118 F py 19 - 20
|
|||
|
119 F py 25 - 26
|
|||
|
120 F py 31 - 32
|
|||
|
121 F dyz 43 + 44
|
|||
|
122 F dyz 55 + 56
|
|||
|
123 F dyz 67 + 68
|
|||
|
124 F fxxy 73 - 74
|
|||
|
125 F fyyy 83 - 84
|
|||
|
126 F fyzz 87 - 88
|
|||
|
127 F fxxy 93 - 94
|
|||
|
128 F fyyy 103 - 104
|
|||
|
129 F fyzz 107 - 108
|
|||
|
130 F g500 119 + 120
|
|||
|
131 F g500 133 + 134
|
|||
|
132 F g500 137 + 138
|
|||
|
|
|||
|
|
|||
|
Symmetry Au ( 8)
|
|||
|
|
|||
|
133 F dxy 37 - 38
|
|||
|
134 F dxy 49 - 50
|
|||
|
135 F dxy 61 - 62
|
|||
|
136 F fxyz 79 + 80
|
|||
|
137 F fxyz 99 + 100
|
|||
|
138 F g500 113 - 114
|
|||
|
139 F g500 123 - 124
|
|||
|
140 F g500 127 - 128
|
|||
|
|
|||
|
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
|||
|
|
|||
|
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| Starting in Integral Section (HERMIT) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***************************************************************************************
|
|||
|
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
|||
|
***************************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*************************************************************************
|
|||
|
****************** Output from HERMIT input processing ******************
|
|||
|
*************************************************************************
|
|||
|
|
|||
|
|
|||
|
Default print level: 1
|
|||
|
|
|||
|
* Nuclear model: Point charge
|
|||
|
|
|||
|
Calculation of one- and two-electron Hamiltonian integrals.
|
|||
|
|
|||
|
The following one-electron property integrals are calculated as requested:
|
|||
|
- overlap integrals
|
|||
|
- dipole length integrals
|
|||
|
- Geometrical derivatives of overlap integrals
|
|||
|
- Geometrical derivatives of one-electron Hamiltonian integrals
|
|||
|
|
|||
|
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
|
|||
|
|
|||
|
************************************************************************
|
|||
|
************************** Output from HERINT **************************
|
|||
|
************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Nuclear contribution to dipole moments
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
All dipole components are zero by symmetry
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
|
|||
|
HERMIT - Megabytes written: 71.348
|
|||
|
|
|||
|
Time used in TWOINT is 2.58 seconds
|
|||
|
Total CPU time used in HERMIT: 2.79 seconds
|
|||
|
Total wall time used in HERMIT: 0.72 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
|
|||
|
-26.603910 -2.313174 -0.553346
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 2
|
|||
|
-1.010357
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 3
|
|||
|
-1.010357
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 5
|
|||
|
-26.486882 -1.226376 -0.186712
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 6
|
|||
|
-0.449643
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 7
|
|||
|
-0.449643
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 20:04:10 2020
|
|||
|
Host name : nazare089.cluster
|
|||
|
|
|||
|
Title lines from ".mol" input file:
|
|||
|
N2/Scan
|
|||
|
Dalton Run w/o symmetry
|
|||
|
|
|||
|
Print level on unit LUPRI = 2 is 0
|
|||
|
Print level on unit LUW4 = 2 is 5
|
|||
|
|
|||
|
@ (Integral direct) CC calculation.
|
|||
|
|
|||
|
@ This is a combination run starting with
|
|||
|
@ a restricted, closed shell Hartree-Fock calculation
|
|||
|
|
|||
|
|
|||
|
Initial molecular orbitals are obtained according to
|
|||
|
".MOSTART EHT " input option
|
|||
|
|
|||
|
Wave function specification
|
|||
|
============================
|
|||
|
|
|||
|
For the specification of the Coupled Cluster: see later.
|
|||
|
|
|||
|
@ Wave function type --- CC ---
|
|||
|
@ Number of closed shell electrons 18
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 8 (point group: D2h)
|
|||
|
@ Reference state symmetry 1 (irrep name : Ag )
|
|||
|
|
|||
|
Orbital specifications
|
|||
|
======================
|
|||
|
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
|||
|
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
|||
|
--- | --- --- --- --- --- --- --- ---
|
|||
|
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
|
|||
|
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
|
|||
|
-Implicit frozen core calculation
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 18 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
CPU time used in FORMSUP is 0.25 seconds
|
|||
|
WALL time used in FORMSUP is 0.25 seconds
|
|||
|
@ 1 -193.791010179 8.64D+00 -1.94D+02 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.930293
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -195.357322971 2.31D+00 -1.57D+00 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.917369
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -195.514691361 8.75D-01 -1.57D-01 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.941798
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -195.536120361 1.20D-01 -2.14D-02 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.934311
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -195.537309515 2.97D-02 -1.19D-03 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.935111
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -195.537359683 3.50D-03 -5.02D-05 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.934913
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -195.537360476 6.62D-04 -7.93D-07 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.934932
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -195.537360489 3.14D-05 -1.37D-08 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.934927
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -195.537360489 2.51D-06 -3.91D-11 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.934927
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 10 -195.537360489 3.00D-07 -2.27D-13 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 10 iterations !
|
|||
|
@ Converged SCF energy, gradient: -195.537360489267 3.00D-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 -26.55897028 -3.07507649 -1.21406816 0.45746602 0.58326197
|
|||
|
1.26482257 1.66838687 1.97754285 2.65962701 4.10873296
|
|||
|
4.23017781 5.01021873 5.20368273 5.71401647 8.21727019
|
|||
|
10.85020037 11.01442828 12.27027762 12.67069790 14.90739432
|
|||
|
15.11926837 15.34160899 15.49628488
|
|||
|
|
|||
|
2 B3u -1.57484367 0.44341605 1.80101291 1.96646036 3.95851611
|
|||
|
4.67570019 4.89701079 6.37643189 11.29885292 12.74441169
|
|||
|
13.77165400 14.38908445 14.70756315 19.07974127 31.54727486
|
|||
|
34.52875235
|
|||
|
|
|||
|
3 B2u -1.57484367 0.44341605 1.80101291 1.96646036 3.95851611
|
|||
|
4.67570019 4.89701079 6.37643189 11.29885292 12.74441169
|
|||
|
13.77165400 14.38908445 14.70756315 19.07974127 31.54727486
|
|||
|
34.52875235
|
|||
|
|
|||
|
4 B1g 1.26482257 4.23017781 5.20368273 11.01442828 12.67069790
|
|||
|
14.90739432 15.34160899 30.70088555
|
|||
|
|
|||
|
5 B1u -26.51302712 -1.23967691 0.39034881 1.07642653 1.53170480
|
|||
|
1.95438823 2.43974202 3.11013763 4.36923088 4.96246345
|
|||
|
5.85571446 5.97871661 6.87399335 7.31400599 10.60841563
|
|||
|
12.04764842 12.59509588 13.23962502 13.35997944 15.20807985
|
|||
|
17.58066123 20.69280944
|
|||
|
|
|||
|
6 B2g -0.22072197 0.73747006 2.17155518 2.72655353 4.91433489
|
|||
|
5.09381915 5.81600213 9.10605101 13.28657748 14.29850113
|
|||
|
14.76845523 15.99354901 17.00691135 24.69883395 31.99582962
|
|||
|
39.38515503
|
|||
|
|
|||
|
7 B3g -0.22072197 0.73747006 2.17155518 2.72655353 4.91433489
|
|||
|
5.09381915 5.81600213 9.10605101 13.28657748 14.29850113
|
|||
|
14.76845523 15.99354901 17.00691135 24.69883395 31.99582962
|
|||
|
39.38515503
|
|||
|
|
|||
|
8 Au 1.95438823 4.96246345 6.87399335 12.59509588 13.23962502
|
|||
|
15.20807985 20.96809010 31.53742032
|
|||
|
|
|||
|
E(LUMO) : 0.39034881 au (symmetry 5)
|
|||
|
- E(HOMO) : -0.22072197 au (symmetry 6)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.61107078 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.689 0.360
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -195.537360489267
|
|||
|
@ Nuclear repulsion: 67.500000000000
|
|||
|
@ Electronic energy: -263.037360489267
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000299590
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 20:04:11 2020
|
|||
|
Host name : nazare089.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 22Jan20 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (Ag )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :s 0.7076 -0.0200 0.0025 0.0813 0.0277 0.0000 0.0983
|
|||
|
2 F :s 0.0136 0.7281 0.2493 0.0832 0.0112 0.0000 0.6255
|
|||
|
3 F :s 0.0016 -0.0073 -0.0125 -0.7604 -0.7535 0.0000 -2.2118
|
|||
|
4 F :s -0.0027 -0.1981 0.1209 0.1288 -0.1391 0.0000 0.1966
|
|||
|
5 F :s -0.0041 -0.1744 0.1561 2.7792 0.8287 -0.0000 1.9921
|
|||
|
6 F :pz -0.0262 -0.5712 0.7463 -0.2220 0.0887 -0.0000 -0.2427
|
|||
|
7 F :pz 0.0097 0.0142 -0.0130 0.2067 -0.0815 -0.0000 -0.0475
|
|||
|
8 F :pz 0.0151 0.2314 -0.1447 -0.9446 0.4804 0.0000 0.5416
|
|||
|
9 F :pz 0.0063 0.1322 -0.1229 0.4793 -2.1037 0.0000 -1.8955
|
|||
|
10 F :dxx -0.0009 -0.0026 0.0038 -0.0295 -0.0135 -0.0088 -0.0516
|
|||
|
11 F :dyy -0.0009 -0.0026 0.0038 -0.0295 -0.0135 0.0088 -0.0516
|
|||
|
12 F :dzz 0.0013 0.0125 -0.0115 -0.0298 -0.0058 -0.0000 0.0073
|
|||
|
13 F :dxx -0.0003 -0.0095 0.0077 -0.0569 -0.0334 -0.0212 -0.1314
|
|||
|
14 F :dyy -0.0003 -0.0095 0.0077 -0.0569 -0.0334 0.0212 -0.1314
|
|||
|
15 F :dzz -0.0045 0.0134 -0.0058 -0.0487 -0.0926 -0.0000 -0.2066
|
|||
|
16 F :dxx -0.0001 -0.0021 -0.0016 -0.5028 -0.3321 -0.2815 -0.9995
|
|||
|
17 F :dyy -0.0001 -0.0021 -0.0016 -0.5028 -0.3321 0.2815 -0.9995
|
|||
|
18 F :dzz -0.0006 0.0032 -0.0203 -0.5769 0.0983 -0.0000 0.5623
|
|||
|
21 F :fzzz -0.0004 -0.0033 0.0019 0.0050 -0.0057 -0.0000 -0.0120
|
|||
|
22 F :fxxz -0.0005 -0.0058 0.0011 0.1027 -0.0589 0.0019 -0.0519
|
|||
|
23 F :fyyz -0.0005 -0.0058 0.0011 0.1027 -0.0589 -0.0019 -0.0519
|
|||
|
24 F :fzzz -0.0003 -0.0094 0.0043 0.1123 -0.1452 -0.0000 -0.3180
|
|||
|
25 F :g500 -0.0001 0.0004 -0.0002 -0.0093 -0.0075 0.0050 -0.0220
|
|||
|
26 F :g500 -0.0002 0.0008 -0.0003 -0.0186 -0.0150 0.0000 -0.0440
|
|||
|
27 F :g500 0.0002 0.0006 -0.0006 -0.0195 -0.0056 0.0019 -0.0190
|
|||
|
28 F :g500 -0.0001 0.0004 -0.0002 -0.0093 -0.0075 -0.0050 -0.0220
|
|||
|
29 F :g500 0.0002 0.0006 -0.0006 -0.0195 -0.0056 -0.0019 -0.0190
|
|||
|
30 F :g500 0.0003 0.0011 -0.0018 -0.0106 0.0065 -0.0000 0.0188
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13
|
|||
|
1 F :s 0.2002 0.0143 0.1646 -0.0000 0.3525 0.0000
|
|||
|
2 F :s 1.1393 0.0871 0.3732 -0.0000 0.7602 0.0000
|
|||
|
3 F :s -1.4412 1.2763 -5.1628 -0.0000 -3.6845 0.0000
|
|||
|
4 F :s 3.1232 6.7403 5.7613 -0.0000 8.0883 -0.0000
|
|||
|
5 F :s 2.6672 -0.8854 1.6313 0.0000 2.2709 -0.0000
|
|||
|
6 F :pz 0.4203 -0.2604 0.1887 0.0000 -0.3899 -0.0000
|
|||
|
7 F :pz 0.2481 -3.8808 -1.1892 0.0000 0.0701 -0.0000
|
|||
|
8 F :pz -1.1108 16.8749 5.3621 -0.0000 -0.8760 0.0000
|
|||
|
9 F :pz 0.6092 0.8219 -1.3742 -0.0000 0.4750 0.0000
|
|||
|
10 F :dxx -0.0591 0.0021 -0.0820 -0.0382 -0.1411 0.0547
|
|||
|
11 F :dyy -0.0591 0.0021 -0.0820 0.0382 -0.1411 -0.0547
|
|||
|
12 F :dzz -0.0839 -0.0330 -0.0497 0.0000 -0.1700 -0.0000
|
|||
|
13 F :dxx -0.1247 -0.0289 -0.2814 -0.0556 -0.3454 0.0185
|
|||
|
14 F :dyy -0.1247 -0.0289 -0.2814 0.0556 -0.3454 -0.0185
|
|||
|
15 F :dzz -0.0606 0.1712 -0.5979 0.0000 -0.2067 0.0000
|
|||
|
16 F :dxx -0.8370 0.7326 -1.0695 0.1951 -1.0430 -0.1160
|
|||
|
17 F :dyy -0.8370 0.7326 -1.0695 -0.1951 -1.0430 0.1160
|
|||
|
18 F :dzz -1.7626 -3.8138 -0.1252 0.0000 -1.8813 -0.0000
|
|||
|
19 F :fxxz 0.0090 -0.0452 -0.0474 -0.0108 0.0227 -0.0308
|
|||
|
20 F :fyyz 0.0090 -0.0452 -0.0474 0.0108 0.0227 0.0308
|
|||
|
21 F :fzzz 0.0142 -0.0139 -0.0339 -0.0000 0.0358 -0.0000
|
|||
|
22 F :fxxz 0.1579 -1.5411 -0.6417 0.1954 0.2166 0.3033
|
|||
|
23 F :fyyz 0.1579 -1.5411 -0.6417 -0.1954 0.2166 -0.3033
|
|||
|
24 F :fzzz 0.2869 -1.0215 -1.1393 0.0000 0.5175 -0.0000
|
|||
|
25 F :g500 -0.0191 0.0053 -0.0474 -0.0243 -0.0459 0.0373
|
|||
|
26 F :g500 -0.0382 0.0105 -0.0949 -0.0000 -0.0917 0.0000
|
|||
|
27 F :g500 -0.0477 -0.0077 -0.0401 -0.0201 -0.1089 0.0348
|
|||
|
28 F :g500 -0.0191 0.0053 -0.0474 0.0243 -0.0459 -0.0373
|
|||
|
29 F :g500 -0.0477 -0.0077 -0.0401 0.0201 -0.1089 -0.0348
|
|||
|
30 F :g500 -0.0393 -0.0683 0.0240 0.0000 -0.0870 -0.0000
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B3u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :px 0.7629 -0.2197 0.4333 0.4417 -0.0000 0.0339 0.5938
|
|||
|
2 F :px -0.0014 0.3608 1.0393 0.9539 0.0000 0.3788 -1.2739
|
|||
|
3 F :px -0.1397 -1.7574 -5.0705 -3.4700 -0.0000 -3.4656 5.7105
|
|||
|
4 F :px -0.1441 0.9137 0.6316 0.2365 0.0000 0.3282 -0.5514
|
|||
|
5 F :dxz -0.0149 0.0077 -0.0259 0.0166 0.0000 0.0809 0.0168
|
|||
|
6 F :dxz -0.0421 0.0160 -0.0099 -0.1252 -0.0000 0.5045 0.2458
|
|||
|
7 F :dxz -0.0119 0.0008 -0.5781 0.8987 -0.0000 -0.8667 -0.5853
|
|||
|
8 F :fxxx -0.0004 0.0105 0.0215 0.0185 -0.0118 0.0306 -0.0600
|
|||
|
9 F :fxyy -0.0004 0.0105 0.0215 0.0185 0.0354 0.0306 -0.0600
|
|||
|
10 F :fxzz 0.0063 0.0086 0.0251 0.0327 0.0000 -0.0022 -0.0822
|
|||
|
11 F :fxxx 0.0037 0.1900 0.5088 0.4466 0.1256 0.3789 -0.9706
|
|||
|
12 F :fxyy 0.0037 0.1900 0.5088 0.4466 -0.3768 0.3789 -0.9706
|
|||
|
13 F :fxzz 0.0088 0.1869 0.5808 0.3219 -0.0000 0.7703 -0.5635
|
|||
|
14 F :g500 0.0008 0.0015 0.0087 -0.0054 0.0011 0.0522 0.0247
|
|||
|
15 F :g500 0.0008 0.0015 0.0087 -0.0054 -0.0032 0.0522 0.0247
|
|||
|
16 F :g500 -0.0004 0.0014 -0.0058 0.0166 0.0000 -0.0129 -0.0190
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 F :px -0.1476 0.0000 -0.4873 3.1752
|
|||
|
2 F :px -1.3149 -0.0000 0.6134 -2.5130
|
|||
|
3 F :px 0.5391 -0.0000 1.8025 -2.9358
|
|||
|
4 F :px 0.0634 -0.0000 -0.0155 -0.6478
|
|||
|
5 F :dxz -0.1149 0.0000 0.0983 -0.3112
|
|||
|
6 F :dxz 0.6597 0.0000 1.0550 3.0008
|
|||
|
7 F :dxz -0.9359 0.0000 0.4789 -0.6560
|
|||
|
8 F :fxxx 0.0221 0.0263 0.0035 0.0661
|
|||
|
9 F :fxyy 0.0221 -0.0788 0.0035 0.0661
|
|||
|
10 F :fxzz -0.0433 -0.0000 -0.0591 -0.2717
|
|||
|
11 F :fxxx -0.3056 -0.0328 -0.1773 0.0958
|
|||
|
12 F :fxyy -0.3056 0.0985 -0.1773 0.0958
|
|||
|
13 F :fxzz 0.9976 0.0000 -0.5516 1.0608
|
|||
|
14 F :g500 -0.0411 -0.1189 -0.2947 -0.2189
|
|||
|
15 F :g500 -0.0411 0.3568 -0.2947 -0.2189
|
|||
|
16 F :g500 -0.1308 0.0000 0.0387 -0.5741
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :py 0.7629 -0.2197 0.4333 0.4417 -0.0000 0.0339 0.5938
|
|||
|
2 F :py -0.0014 0.3608 1.0393 0.9539 0.0000 0.3788 -1.2739
|
|||
|
3 F :py -0.1397 -1.7574 -5.0705 -3.4700 -0.0000 -3.4656 5.7105
|
|||
|
4 F :py -0.1441 0.9137 0.6316 0.2365 0.0000 0.3282 -0.5514
|
|||
|
5 F :dyz -0.0149 0.0077 -0.0259 0.0166 0.0000 0.0809 0.0168
|
|||
|
6 F :dyz -0.0421 0.0160 -0.0099 -0.1252 -0.0000 0.5045 0.2458
|
|||
|
7 F :dyz -0.0119 0.0008 -0.5781 0.8987 -0.0000 -0.8667 -0.5853
|
|||
|
8 F :fxxy -0.0004 0.0105 0.0215 0.0185 0.0354 0.0306 -0.0600
|
|||
|
9 F :fyyy -0.0004 0.0105 0.0215 0.0185 -0.0118 0.0306 -0.0600
|
|||
|
10 F :fyzz 0.0063 0.0086 0.0251 0.0327 0.0000 -0.0022 -0.0822
|
|||
|
11 F :fxxy 0.0037 0.1900 0.5088 0.4466 -0.3768 0.3789 -0.9706
|
|||
|
12 F :fyyy 0.0037 0.1900 0.5088 0.4466 0.1256 0.3789 -0.9706
|
|||
|
13 F :fyzz 0.0088 0.1869 0.5808 0.3219 -0.0000 0.7703 -0.5635
|
|||
|
14 F :g500 0.0008 0.0015 0.0087 -0.0054 -0.0032 0.0522 0.0247
|
|||
|
15 F :g500 0.0008 0.0015 0.0087 -0.0054 0.0011 0.0522 0.0247
|
|||
|
16 F :g500 -0.0004 0.0014 -0.0058 0.0166 0.0000 -0.0129 -0.0190
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 F :py -0.1476 0.0000 -0.4873 3.1752
|
|||
|
2 F :py -1.3149 -0.0000 0.6134 -2.5130
|
|||
|
3 F :py 0.5391 0.0000 1.8025 -2.9358
|
|||
|
4 F :py 0.0634 -0.0000 -0.0155 -0.6478
|
|||
|
5 F :dyz -0.1149 0.0000 0.0983 -0.3112
|
|||
|
6 F :dyz 0.6597 0.0000 1.0550 3.0008
|
|||
|
7 F :dyz -0.9359 0.0000 0.4789 -0.6560
|
|||
|
8 F :fxxy 0.0221 -0.0788 0.0035 0.0661
|
|||
|
9 F :fyyy 0.0221 0.0263 0.0035 0.0661
|
|||
|
10 F :fyzz -0.0433 -0.0000 -0.0591 -0.2717
|
|||
|
11 F :fxxy -0.3056 0.0985 -0.1773 0.0958
|
|||
|
12 F :fyyy -0.3056 -0.0328 -0.1773 0.0958
|
|||
|
13 F :fyzz 0.9976 0.0000 -0.5516 1.0608
|
|||
|
14 F :g500 -0.0411 0.3568 -0.2947 -0.2189
|
|||
|
15 F :g500 -0.0411 -0.1189 -0.2947 -0.2189
|
|||
|
16 F :g500 -0.1308 0.0000 0.0387 -0.5741
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (B1g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :dxy 0.0177 0.0765 0.1094 -0.0000 -0.0031 -0.1531 -0.1454
|
|||
|
2 F :dxy 0.0424 0.1111 0.0369 0.0000 0.8737 3.3426 2.4154
|
|||
|
3 F :dxy 0.5629 -0.3901 -0.2319 -0.0000 0.1392 0.0533 -0.0313
|
|||
|
4 F :fxyz -0.0064 0.0216 -0.0615 0.0000 -0.3919 0.4419 -0.5454
|
|||
|
5 F :fxyz -0.0038 -0.3908 0.6067 -0.0000 0.1353 -0.2742 0.3449
|
|||
|
6 F :g500 -0.0100 0.0487 0.0746 -0.1879 -0.1884 -0.4378 -0.1891
|
|||
|
7 F :g500 -0.0100 0.0487 0.0746 0.1879 -0.1884 -0.4378 -0.1891
|
|||
|
8 F :g500 -0.0038 0.0401 0.0695 -0.0000 0.1446 -0.3491 -0.7103
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :dxy -3.7640
|
|||
|
2 F :dxy 15.2773
|
|||
|
3 F :dxy -0.4262
|
|||
|
4 F :fxyz -0.0113
|
|||
|
5 F :fxyz 0.0128
|
|||
|
6 F :g500 -1.6325
|
|||
|
7 F :g500 -1.6325
|
|||
|
8 F :g500 -1.6291
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 5 (B1u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :s 0.7096 -0.0015 -0.0418 0.0978 -0.0346 -0.0000 -0.1443
|
|||
|
2 F :s 0.0109 0.6075 -0.3398 0.1869 0.1536 -0.0000 -0.6467
|
|||
|
3 F :s -0.0015 0.0028 0.3537 -2.0384 -0.2699 0.0000 3.3141
|
|||
|
4 F :s 0.0149 -0.0386 -7.0649 -24.4364 -39.4266 0.0000 45.5278
|
|||
|
5 F :s -0.0061 0.1760 -14.8258 36.9630 -5.4673 -0.0000 -31.7511
|
|||
|
6 F :pz -0.0237 0.3869 -0.1123 -0.1682 0.0139 0.0000 -0.6114
|
|||
|
7 F :pz 0.0192 -0.0078 -0.2197 -1.0309 -1.3506 0.0000 2.3614
|
|||
|
8 F :pz -0.0098 -0.0273 6.2063 16.5987 30.4265 -0.0000 -36.5834
|
|||
|
9 F :pz 0.0060 -0.0699 4.2419 -6.5069 2.2785 0.0000 4.6058
|
|||
|
10 F :dxx -0.0009 0.0027 0.0162 -0.0348 0.0305 -0.0055 0.0495
|
|||
|
11 F :dyy -0.0009 0.0027 0.0162 -0.0348 0.0305 0.0055 0.0495
|
|||
|
12 F :dzz 0.0005 -0.0016 0.0130 -0.0480 -0.0073 -0.0000 0.0710
|
|||
|
13 F :dxx -0.0002 0.0037 0.0472 -0.0981 0.0917 -0.0469 0.1683
|
|||
|
14 F :dyy -0.0002 0.0037 0.0472 -0.0981 0.0917 0.0469 0.1683
|
|||
|
15 F :dzz -0.0058 0.0022 -0.1342 -0.5364 -0.7462 0.0000 0.9723
|
|||
|
16 F :dxx 0.0013 0.0072 0.2749 -2.8610 -1.1657 -0.7663 4.6682
|
|||
|
17 F :dyy 0.0013 0.0072 0.2749 -2.8610 -1.1657 0.7663 4.6682
|
|||
|
18 F :dzz 0.0029 -0.0166 -0.7152 -4.9595 -5.8867 0.0000 8.5784
|
|||
|
19 F :fxxz -0.0004 0.0003 -0.0065 -0.0156 -0.0293 -0.0012 0.0378
|
|||
|
20 F :fyyz -0.0004 0.0003 -0.0065 -0.0156 -0.0293 0.0012 0.0378
|
|||
|
21 F :fzzz -0.0003 0.0002 0.0043 0.0001 0.0110 -0.0000 0.0084
|
|||
|
22 F :fxxz 0.0014 0.0014 -0.2319 -0.7555 -1.1964 0.1576 1.6841
|
|||
|
23 F :fyyz 0.0014 0.0014 -0.2319 -0.7555 -1.1964 -0.1576 1.6841
|
|||
|
24 F :fzzz 0.0015 0.0030 -0.1571 -0.5967 -0.8592 0.0000 1.3676
|
|||
|
25 F :g500 -0.0001 0.0004 0.0071 -0.0100 0.0154 0.0060 0.0097
|
|||
|
26 F :g500 -0.0002 0.0008 0.0143 -0.0201 0.0308 -0.0000 0.0194
|
|||
|
27 F :g500 0.0002 -0.0004 0.0133 -0.0402 0.0067 -0.0170 0.0762
|
|||
|
28 F :g500 -0.0001 0.0004 0.0071 -0.0100 0.0154 -0.0060 0.0097
|
|||
|
29 F :g500 0.0002 -0.0004 0.0133 -0.0402 0.0067 0.0170 0.0762
|
|||
|
30 F :g500 0.0003 -0.0005 0.0025 -0.0256 -0.0144 0.0000 0.0511
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 F :s -0.1977 -0.1213 -0.0000 -0.0703 0.3524
|
|||
|
2 F :s -1.3058 -0.5472 -0.0000 -0.1411 0.5999
|
|||
|
3 F :s 2.2796 4.3242 0.0000 6.4011 -7.8754
|
|||
|
4 F :s -40.7409 82.0421 -0.0000 -26.8668 18.6656
|
|||
|
5 F :s -20.9261 -18.4231 -0.0000 -0.9878 27.2311
|
|||
|
6 F :pz 0.3118 1.0701 -0.0000 0.0357 0.3454
|
|||
|
7 F :pz -1.0667 5.8467 -0.0000 -3.3064 -1.5486
|
|||
|
8 F :pz 30.5048 -76.6751 0.0000 17.4115 -1.3830
|
|||
|
9 F :pz 4.0980 1.4233 0.0000 0.2023 -4.3334
|
|||
|
10 F :dxx 0.0694 0.0097 -0.0209 0.0705 -0.1840
|
|||
|
11 F :dyy 0.0694 0.0097 0.0209 0.0705 -0.1840
|
|||
|
12 F :dzz 0.0622 0.1399 0.0000 -0.1139 -0.1699
|
|||
|
13 F :dxx 0.2324 0.1213 -0.0015 0.1292 -0.7067
|
|||
|
14 F :dyy 0.2324 0.1213 0.0015 0.1292 -0.7067
|
|||
|
15 F :dzz -0.4073 1.8321 -0.0000 2.3832 -0.3956
|
|||
|
16 F :dxx 0.8046 5.7349 0.8223 -0.4847 -3.8375
|
|||
|
17 F :dyy 0.8046 5.7349 -0.8223 -0.4847 -3.8375
|
|||
|
18 F :dzz -3.8171 13.6645 -0.0000 -1.7383 -2.2989
|
|||
|
19 F :fxxz -0.0251 0.0830 -0.0016 0.0078 0.0014
|
|||
|
20 F :fyyz -0.0251 0.0830 0.0016 0.0078 0.0014
|
|||
|
21 F :fzzz 0.0096 0.0239 -0.0000 -0.1381 -0.0482
|
|||
|
22 F :fxxz -1.0323 3.8722 -0.7341 0.0861 -0.4383
|
|||
|
23 F :fyyz -1.0323 3.8722 0.7341 0.0861 -0.4383
|
|||
|
24 F :fzzz -0.7272 3.1847 -0.0000 -1.1358 -0.7392
|
|||
|
25 F :g500 0.0360 -0.0128 -0.0133 0.0548 -0.0690
|
|||
|
26 F :g500 0.0720 -0.0256 0.0000 0.1095 -0.1381
|
|||
|
27 F :g500 0.0507 0.1271 0.0694 -0.1841 -0.1949
|
|||
|
28 F :g500 0.0360 -0.0128 0.0133 0.0548 -0.0690
|
|||
|
29 F :g500 0.0507 0.1271 -0.0694 -0.1841 -0.1949
|
|||
|
30 F :g500 0.0062 0.1027 -0.0000 -0.0953 -0.0758
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 6 (B2g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :px 0.7388 -0.4640 -0.5202 -0.3199 0.7956 0.0000 0.3725
|
|||
|
2 F :px 0.0321 0.6218 -0.7858 -3.2649 -2.4618 -0.0000 -1.8928
|
|||
|
3 F :px 0.0892 -1.8463 -3.1102 22.7240 2.8919 0.0000 18.8212
|
|||
|
4 F :px 0.5060 2.9273 -2.1830 -0.0855 -1.8020 0.0000 -0.0485
|
|||
|
5 F :dxz 0.0066 -0.0166 0.0434 -0.0207 0.0622 0.0000 -0.0165
|
|||
|
6 F :dxz 0.0050 0.0020 0.2561 -0.6885 0.1824 -0.0000 -0.7197
|
|||
|
7 F :dxz -0.0315 -0.5429 3.7144 -5.6138 2.3667 -0.0000 -4.5149
|
|||
|
8 F :fxxx 0.0007 0.0092 -0.0087 -0.0438 -0.0415 0.0142 -0.0677
|
|||
|
9 F :fxyy 0.0007 0.0092 -0.0087 -0.0438 -0.0415 -0.0427 -0.0677
|
|||
|
10 F :fxzz -0.0002 0.0088 -0.0273 0.0300 -0.0693 0.0000 -0.0084
|
|||
|
11 F :fxxx 0.0086 0.2409 -0.1589 -1.5865 -0.8790 -0.2056 -1.6198
|
|||
|
12 F :fxyy 0.0086 0.2409 -0.1589 -1.5865 -0.8790 0.6169 -1.6198
|
|||
|
13 F :fxzz 0.0111 0.3284 -0.6371 -0.8944 -1.7661 -0.0000 -0.3559
|
|||
|
14 F :g500 0.0001 -0.0090 0.0235 -0.0017 0.0551 0.0095 -0.0054
|
|||
|
15 F :g500 0.0001 -0.0090 0.0235 -0.0017 0.0551 -0.0285 -0.0054
|
|||
|
16 F :g500 0.0001 -0.0135 0.0555 -0.0653 0.1020 -0.0000 -0.0745
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 F :px -0.7536 1.8635 -0.0000 3.7594
|
|||
|
2 F :px -2.3361 0.7469 0.0000 -1.6233
|
|||
|
3 F :px -0.5453 -0.3413 -0.0000 -9.2776
|
|||
|
4 F :px -0.8317 -0.0696 0.0000 -0.9510
|
|||
|
5 F :dxz 0.3698 0.2750 -0.0000 -0.1180
|
|||
|
6 F :dxz 1.2117 -3.4953 0.0000 2.5573
|
|||
|
7 F :dxz 2.6100 -1.0510 0.0000 1.6851
|
|||
|
8 F :fxxx -0.0341 0.0215 0.0698 -0.0538
|
|||
|
9 F :fxyy -0.0341 0.0215 -0.2095 -0.0538
|
|||
|
10 F :fxzz -0.0912 0.3953 -0.0000 0.1513
|
|||
|
11 F :fxxx -0.4963 0.1749 -0.1311 0.7499
|
|||
|
12 F :fxyy -0.4963 0.1749 0.3932 0.7499
|
|||
|
13 F :fxzz -1.8498 0.9112 0.0000 0.0852
|
|||
|
14 F :g500 0.2140 0.4101 0.1944 -0.2967
|
|||
|
15 F :g500 0.2140 0.4101 -0.5831 -0.2967
|
|||
|
16 F :g500 0.2842 -0.1883 -0.0000 -0.0891
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 7 (B3g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :py 0.7388 -0.4640 -0.5202 -0.3199 0.7956 -0.0000 0.3725
|
|||
|
2 F :py 0.0321 0.6218 -0.7858 -3.2649 -2.4618 -0.0000 -1.8928
|
|||
|
3 F :py 0.0892 -1.8463 -3.1102 22.7240 2.8919 0.0000 18.8212
|
|||
|
4 F :py 0.5060 2.9273 -2.1830 -0.0855 -1.8020 0.0000 -0.0485
|
|||
|
5 F :dyz 0.0066 -0.0166 0.0434 -0.0207 0.0622 0.0000 -0.0165
|
|||
|
6 F :dyz 0.0050 0.0020 0.2561 -0.6885 0.1824 -0.0000 -0.7197
|
|||
|
7 F :dyz -0.0315 -0.5429 3.7144 -5.6138 2.3667 -0.0000 -4.5149
|
|||
|
8 F :fxxy 0.0007 0.0092 -0.0087 -0.0438 -0.0415 -0.0427 -0.0677
|
|||
|
9 F :fyyy 0.0007 0.0092 -0.0087 -0.0438 -0.0415 0.0142 -0.0677
|
|||
|
10 F :fyzz -0.0002 0.0088 -0.0273 0.0300 -0.0693 0.0000 -0.0084
|
|||
|
11 F :fxxy 0.0086 0.2409 -0.1589 -1.5865 -0.8790 0.6169 -1.6198
|
|||
|
12 F :fyyy 0.0086 0.2409 -0.1589 -1.5865 -0.8790 -0.2056 -1.6198
|
|||
|
13 F :fyzz 0.0111 0.3284 -0.6371 -0.8944 -1.7661 -0.0000 -0.3559
|
|||
|
14 F :g500 0.0001 -0.0090 0.0235 -0.0017 0.0551 -0.0285 -0.0054
|
|||
|
15 F :g500 0.0001 -0.0090 0.0235 -0.0017 0.0551 0.0095 -0.0054
|
|||
|
16 F :g500 0.0001 -0.0135 0.0555 -0.0653 0.1020 -0.0000 -0.0745
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 F :py -0.7536 1.8635 -0.0000 3.7594
|
|||
|
2 F :py -2.3361 0.7469 0.0000 -1.6233
|
|||
|
3 F :py -0.5453 -0.3413 -0.0000 -9.2776
|
|||
|
4 F :py -0.8317 -0.0696 0.0000 -0.9510
|
|||
|
5 F :dyz 0.3698 0.2750 -0.0000 -0.1180
|
|||
|
6 F :dyz 1.2117 -3.4953 0.0000 2.5573
|
|||
|
7 F :dyz 2.6100 -1.0510 0.0000 1.6851
|
|||
|
8 F :fxxy -0.0341 0.0215 -0.2095 -0.0538
|
|||
|
9 F :fyyy -0.0341 0.0215 0.0698 -0.0538
|
|||
|
10 F :fyzz -0.0912 0.3953 -0.0000 0.1513
|
|||
|
11 F :fxxy -0.4963 0.1749 0.3932 0.7499
|
|||
|
12 F :fyyy -0.4963 0.1749 -0.1311 0.7499
|
|||
|
13 F :fyzz -1.8498 0.9112 0.0000 0.0852
|
|||
|
14 F :g500 0.2140 0.4101 -0.5831 -0.2967
|
|||
|
15 F :g500 0.2140 0.4101 0.1944 -0.2967
|
|||
|
16 F :g500 0.2842 -0.1883 -0.0000 -0.0891
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 8 (Au )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :dxy 0.0110 0.0418 0.2428 0.0000 -0.0548 -0.3137 -0.1103
|
|||
|
2 F :dxy 0.0938 0.0031 0.0208 0.0000 -1.5540 4.0584 -0.3384
|
|||
|
3 F :dxy 1.5325 -1.6446 0.8256 0.0000 -1.0163 -0.3520 -0.4168
|
|||
|
4 F :fxyz 0.0024 0.0031 -0.0007 -0.0000 -0.0486 -0.0766 1.2865
|
|||
|
5 F :fxyz -0.3152 1.4683 -1.7249 -0.0000 1.6351 0.8558 0.9616
|
|||
|
6 F :g500 -0.0119 0.0267 0.1478 -0.2255 0.1479 -0.5533 -0.0232
|
|||
|
7 F :g500 -0.0119 0.0267 0.1478 0.2255 0.1479 -0.5533 -0.0232
|
|||
|
8 F :g500 0.0340 -0.1388 0.2653 -0.0000 -0.7197 -0.8026 -0.8856
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :dxy -3.8026
|
|||
|
2 F :dxy 15.3525
|
|||
|
3 F :dxy -0.4358
|
|||
|
4 F :fxyz -0.0207
|
|||
|
5 F :fxyz -0.1340
|
|||
|
6 F :g500 -1.6242
|
|||
|
7 F :g500 -1.6242
|
|||
|
8 F :g500 -1.5737
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.71 seconds
|
|||
|
Total wall time used in SIRIUS : 0.38 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 20:04:11 2020
|
|||
|
Host name : nazare089.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
NOTE: 1 warnings have been issued.
|
|||
|
Check output, result, and error files for "WARNING".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
I am freezing!
|
|||
|
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.5590
|
|||
|
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.5130
|
|||
|
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 142
|
|||
|
Number of t2 amplitudes : 54733
|
|||
|
Total number of amplitudes in ccsd : 54875
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -196.0713880864277598
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -196.0713440587215928
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -196.0730895896853383
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -196.0733381047536739
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -196.0732842830729226
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -196.0732804724037521
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -196.0732816319068945
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -196.0732816292057521
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -196.073281629206
|
|||
|
Final 2-norm of the CC vector function: 6.13058322D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -195.5373604893
|
|||
|
|
|||
|
Total MP2 energy: -196.0713880864
|
|||
|
|
|||
|
Total CC2 energy: -196.0732816292
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------+
|
|||
|
! CC2 Excitation Energies !
|
|||
|
+--------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 54875
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.128
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.113
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5894572248 16.0399470201
|
|||
|
2 0.6984487553 19.0057574322
|
|||
|
3 1.1912147751 32.4146029230
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -195.483824404378055
|
|||
|
@@ 1 2 -195.374832873876954
|
|||
|
@@ 1 3 -194.882066854063623
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0399 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8074 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.1926 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6790
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.697998 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.697995 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.059400 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.059399 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9907
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197795
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029615
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.0058 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3356 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6644 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1273
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.685574 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.685573 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.065852 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.109244 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.065852 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9801
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196301
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038285
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.4146 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 81.5272 %
|
|||
|
|
|||
|
Double Excitation Contribution : 18.4728 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.1008
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.293675 |
|
|||
|
| 5 5 | 1 1 | 85 | | 0.834278 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.263705 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.263701 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9599
|
|||
|
|
|||
|
Printed all single excitations greater than 0.180585
|
|||
|
|
|||
|
Printed all double excitations greater than 0.085960
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 109608
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.128
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.113
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5484055829 14.9228750194
|
|||
|
2 0.5700851932 15.5128072234
|
|||
|
3 1.1296119511 30.7383048085
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -195.524876046298630
|
|||
|
@@ 1 2 -195.503196436047261
|
|||
|
@@ 1 3 -194.943669678145454
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9229 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3200 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3725 % / 0.3075 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.0854
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.699276 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.699276 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.042334 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199319
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016492
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5128 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2059 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2063 % / 0.5878 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1771
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.702017 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.702017 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.048445 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9940
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199204
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017822
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.7383 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6336 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4106 % / 0.9558 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4961
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | -0.742932 |
|
|||
|
| 5 5 | 1 1 | 85 | | -0.635975 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.031881 |
|
|||
|
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.031881 |
|
|||
|
| 6 5 6 5 | 1 1 1 1 | 113 85 | (-) 6413 | 0.031101 |
|
|||
|
| 7 5 7 5 | 1 1 1 1 | 128 85 | (-) 8213 | 0.031101 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198629
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023379
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 81
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 82
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2742242984 7.4620227442
|
|||
|
2 0.9223264303 25.0977788616
|
|||
|
3 1.1911122146 32.4118121084
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -195.799057330777288
|
|||
|
@@ 2 2 -195.150955198915142
|
|||
|
@@ 2 3 -194.882169414615902
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4620 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9815 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0185 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8872
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.976926 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.093729 |
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.112806 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9879
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195940
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040092
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.0978 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9361 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0639 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8587
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 2 1 | 82 | | 0.975923 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.103429 |
|
|||
|
| 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | -0.081567 |
|
|||
|
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.050764 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195894
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040318
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.4118 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8630 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1370 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2973
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 16 | | 0.966483 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 9 20 1 1 | 39 20 | 2243 | -0.089143 |
|
|||
|
| 1 1 2 1 | 24 20 1 1 | 54 20 | 2258 | -0.084839 |
|
|||
|
| 6 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.057715 |
|
|||
|
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.051851 |
|
|||
|
| 7 1 2 7 | 14 8 1 1 | 30 97 | 50898 | -0.051102 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194795
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045330
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 81
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 82
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2619941636 7.1292238463
|
|||
|
2 0.9005838595 24.5061334154
|
|||
|
3 1.1803233988 32.1182334978
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -195.811287465611287
|
|||
|
@@ 2 2 -195.172697769658157
|
|||
|
@@ 2 3 -194.892958230366048
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1292 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7200 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3991 % / 0.8809 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7821
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.988434 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.040047 |
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.046751 |
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.048472 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198716
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022627
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.5061 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7916 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3747 % / 0.8337 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0418
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 2 1 | 82 | | 0.985176 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.040564 |
|
|||
|
| 2 5 1 5 | 15 17 2 1 | 30 101 | (+) 11630 | -0.032379 |
|
|||
|
| 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.040320 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9874
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198788
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021985
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.1182 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3050 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4809 % / 1.2141 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6156
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 16 | | -0.976673 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 9 20 1 1 | 39 20 | (+) 2243 | 0.031656 |
|
|||
|
| 1 1 2 1 | 9 20 1 1 | 39 20 | (-) 2243 | -0.045522 |
|
|||
|
| 1 1 2 1 | 24 20 1 1 | 54 20 | (+) 2258 | 0.034957 |
|
|||
|
| 1 1 2 1 | 24 20 1 1 | 54 20 | (-) 2258 | -0.042363 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198298
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026038
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 89
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 90
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2742239355 7.4620128674
|
|||
|
2 0.9223266819 25.0977857087
|
|||
|
3 1.1911130256 32.4118341777
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -195.799057693745453
|
|||
|
@@ 3 2 -195.150954947290444
|
|||
|
@@ 3 3 -194.882168603584489
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4620 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9815 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0185 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8872
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.976926 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.093730 |
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.112805 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9879
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195940
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040092
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.0978 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9359 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0641 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8586
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 2 1 | 90 | | 0.975923 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.103432 |
|
|||
|
| 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | -0.081569 |
|
|||
|
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.050770 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195894
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040319
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.4118 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8633 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1367 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2974
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 16 | | 0.966482 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 1 20 1 1 | 39 20 | 2243 | -0.084834 |
|
|||
|
| 1 1 3 1 | 16 20 1 1 | 54 20 | 2258 | -0.089136 |
|
|||
|
| 7 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.057716 |
|
|||
|
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.051849 |
|
|||
|
| 6 2 3 5 | 15 10 1 1 | 46 76 | 49150 | -0.051099 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194796
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045328
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 89
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 90
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2619939818 7.1292188987
|
|||
|
2 0.9005841679 24.5061418059
|
|||
|
3 1.1803210106 32.1181685095
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -195.811287647433232
|
|||
|
@@ 3 2 -195.172697461315892
|
|||
|
@@ 3 3 -194.892960618641894
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1292 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7200 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3991 % / 0.8809 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7822
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.988434 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.046750 |
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.048472 |
|
|||
|
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.040047 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198716
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022627
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.5061 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7916 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3747 % / 0.8337 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0419
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 2 1 | 90 | | 0.985176 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.040565 |
|
|||
|
| 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.040321 |
|
|||
|
| 3 5 2 6 | 6 17 1 1 | 22 97 | (+) 24558 | 0.032380 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9874
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198788
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021985
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.1182 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3049 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4809 % / 1.2142 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6153
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 16 | | -0.976675 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 1 20 1 1 | 39 20 | (+) 2243 | 0.034957 |
|
|||
|
| 1 1 3 1 | 1 20 1 1 | 39 20 | (-) 2243 | -0.042364 |
|
|||
|
| 1 1 3 1 | 16 20 1 1 | 54 20 | (+) 2258 | 0.031657 |
|
|||
|
| 1 1 3 1 | 16 20 1 1 | 54 20 | (-) 2258 | -0.045523 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198298
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026039
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 50936
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 70
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5869384728 15.9714082918
|
|||
|
2 0.5894567947 16.0399353157
|
|||
|
3 1.2223611623 33.2621392296
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -195.486343156374687
|
|||
|
@@ 4 2 -195.483824834506549
|
|||
|
@@ 4 3 -194.850920466945610
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9714 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3385 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6615 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0476
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | -0.695991 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.695991 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.053876 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.053876 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.053876 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.053876 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9902
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197321
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032628
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0399 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9441 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0559 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6324
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.694910 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.694910 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.061909 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.056367 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.061909 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.056367 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196920
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034962
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.2621 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0472 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9528 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0217
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.014194 |
|
|||
|
| 6 7 | 3 1 | 72 | | 0.005170 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.014194 |
|
|||
|
| 7 6 | 3 1 | 57 | | 0.005170 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.999731 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004347
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199953
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101788
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 70
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5700859401 15.5128275492
|
|||
|
2 0.5863444648 15.9552445115
|
|||
|
3 1.2223594670 33.2620930997
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -195.503195689090745
|
|||
|
@@ 4 2 -195.486937164388110
|
|||
|
@@ 4 3 -194.850922162187828
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5128 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2059 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2063 % / 0.5878 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1774
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.702018 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.702018 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.025609 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.022835 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.025609 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.022835 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9940
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199204
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017822
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9552 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0778 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2150 % / 0.7072 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3650
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.702228 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.702228 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.029975 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.024376 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.029975 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.024376 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9946
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199076
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019206
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.2621 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1889 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0005 % / 99.8106 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0435
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | -0.028272 |
|
|||
|
| 6 7 | 3 1 | 72 | | -0.010390 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.028272 |
|
|||
|
| 7 6 | 3 1 | 57 | | 0.010390 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.999025 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9999
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008693
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199811
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 54417
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.129
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.114
|
|||
|
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 0.2783574637 7.5744918920
|
|||
|
2 0.2992437407 8.1428364015
|
|||
|
3 1.1662068966 31.7341039305
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -195.794924165523042
|
|||
|
@@ 5 2 -195.774037888474425
|
|||
|
@@ 5 3 -194.907074732650244
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5745 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8319 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1681 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5285
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.694437 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.694436 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.046703 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.074273 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.046702 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.074272 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196806
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035599
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1428 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4269 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5731 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1949
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.693242 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.693241 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.060669 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.075870 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.060668 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.075871 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9900
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196394
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037805
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.7341 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4307 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5693 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7713
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 87 | | 0.310509 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.898788 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | -0.052435 |
|
|||
|
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.094532 |
|
|||
|
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.094532 |
|
|||
|
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.054880 |
|
|||
|
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | -0.086415 |
|
|||
|
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | -0.086420 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9710
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193319
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051261
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108691
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.129
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.114
|
|||
|
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 0.2506544930 6.8206557143
|
|||
|
2 0.2693240053 7.3286789848
|
|||
|
3 1.1263446208 30.6493962299
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -195.822627136156768
|
|||
|
@@ 5 2 -195.803957623920837
|
|||
|
@@ 5 3 -194.946937008387579
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8207 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0934 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3123 % / 0.5943 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4548
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.700303 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.700301 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.025485 |
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.022935 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.026913 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.022934 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.026913 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.025485 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9923
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199091
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019043
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3287 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0118 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2846 % / 0.7036 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0097
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.701643 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.701637 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.021519 |
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.029697 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.027411 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.029697 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.027411 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.021519 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9944
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199009
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019882
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.6494 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5191 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4741 % / 1.0067 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1564
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 87 | | -0.576149 |
|
|||
|
| 5 1 | 1 2 | 29 | | -0.790707 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | 0.031940 |
|
|||
|
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.039704 |
|
|||
|
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | 0.031940 |
|
|||
|
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.039704 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9810
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198514
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024338
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 82
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 83
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2808522409 7.6423782327
|
|||
|
2 0.4181274879 11.3778277218
|
|||
|
3 0.9627342197 26.1973307430
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -195.792429388328145
|
|||
|
@@ 6 2 -195.655154141313403
|
|||
|
@@ 6 3 -195.110547409553135
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6424 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8709 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1291 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5640
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.964270 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.088150 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.071406 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9709
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196846
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035378
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3778 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4408 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5592 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2054
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | 0.961661 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.095278 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.081191 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9698
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196409
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037732
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.1973 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0548 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9452 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0999
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 3 1 | 84 | | 0.699714 |
|
|||
|
| 4 7 | 1 1 | 109 | | 0.699721 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 5 | 1 19 1 1 | 67 103 | 28487 | -0.029354 |
|
|||
|
| 5 7 2 7 | 6 7 1 1 | 36 134 | 32052 | -0.029350 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198045
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027894
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 82
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 83
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2633352316 7.1657161634
|
|||
|
2 0.4148675560 11.2891204629
|
|||
|
3 0.9426069398 25.6496395991
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -195.809946397594160
|
|||
|
@@ 6 2 -195.658414073193569
|
|||
|
@@ 6 3 -195.130674689358955
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1657 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0391 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2958 % / 0.6652 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1520
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.977156 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.037865 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.029928 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.035575 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199037
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019606
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2891 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8118 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3667 % / 0.8214 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1193
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | 0.976147 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.044729 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.036585 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.040984 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198808
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021801
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.6496 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4085 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1792 % / 0.4123 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.9634
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 3 1 | 84 | | 0.701867 |
|
|||
|
| 4 7 | 1 1 | 109 | | -0.701867 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 5 | 1 19 1 1 | 67 103 | (-) 28487 | 0.015508 |
|
|||
|
| 5 7 2 7 | 6 7 1 1 | 36 134 | (-) 32052 | -0.015528 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9928
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199408
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015382
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 90
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 91
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2808522287 7.6423779011
|
|||
|
2 0.4181274143 11.3778257183
|
|||
|
3 0.9627341142 26.1973278741
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -195.792429400514209
|
|||
|
@@ 7 2 -195.655154214939387
|
|||
|
@@ 7 3 -195.110547514985200
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6424 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8709 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1291 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5640
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.964270 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.088151 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.071406 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9709
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196846
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035378
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3778 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4408 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5592 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2054
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | 0.961661 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.081191 |
|
|||
|
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.095278 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9698
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196409
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037732
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.1973 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0546 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9454 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0995
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 3 1 | 92 | | -0.699716 |
|
|||
|
| 4 6 | 1 1 | 82 | | 0.699718 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 15 17 1 1 | 15 101 | 37947 | -0.029351 |
|
|||
|
| 5 6 3 6 | 20 1 1 1 | 58 113 | 39382 | 0.029350 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198045
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027896
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 90
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 91
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2633351728 7.1657145636
|
|||
|
2 0.4148680874 11.2891349214
|
|||
|
3 0.9426089011 25.6496929676
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -195.809946456384893
|
|||
|
@@ 7 2 -195.658413541853008
|
|||
|
@@ 7 3 -195.130672728102525
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1657 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0391 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2958 % / 0.6652 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1520
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.977156 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.029929 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.037866 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.035575 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199037
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019606
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2891 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8118 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3667 % / 0.8214 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1193
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | 0.976147 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.036586 |
|
|||
|
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.040985 |
|
|||
|
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.044730 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198808
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021801
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.6497 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4085 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1792 % / 0.4123 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.9639
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 3 1 | 92 | | 0.701709 |
|
|||
|
| 4 6 | 1 1 | 82 | | 0.702023 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 15 17 1 1 | 15 101 | (-) 37947 | 0.015532 |
|
|||
|
| 5 6 3 6 | 20 1 1 1 | 58 113 | (-) 39382 | 0.015503 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9928
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199408
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015382
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 50936
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 70
|
|||
|
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 0.2783573949 7.5744900208
|
|||
|
2 0.2838198184 7.7231301259
|
|||
|
3 1.2891625258 35.0798968000
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -195.794924234286242
|
|||
|
@@ 8 2 -195.789461810768017
|
|||
|
@@ 8 3 -194.784119103356261
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5745 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8319 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1681 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5285
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.694436 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.694437 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.062478 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.058497 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.062478 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.058498 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196806
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035599
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7231 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9693 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0307 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6564
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.694872 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.694869 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.062711 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.055324 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.062711 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.055324 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196946
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034818
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.0799 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1173 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8827 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0343
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.010438 |
|
|||
|
| 2 7 | 3 1 | 72 | | -0.021262 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.010438 |
|
|||
|
| 3 6 | 3 1 | 57 | | -0.021258 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.706658 |
|
|||
|
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | 0.706697 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006849
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199883
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101788
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 70
|
|||
|
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 0.2693239713 7.3286780587
|
|||
|
2 0.2851930462 7.7604975530
|
|||
|
3 1.2891148609 35.0785997704
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -195.803957657955010
|
|||
|
@@ 8 2 -195.788088583048761
|
|||
|
@@ 8 3 -194.784166768319011
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3287 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0118 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2846 % / 0.7036 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0097
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.701640 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.701640 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.021519 |
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.029558 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.021519 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.027550 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.029558 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.027550 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9944
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199009
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019882
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7605 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9305 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3031 % / 0.7664 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6176
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.701913 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.701913 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.022031 |
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.030004 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.022031 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.029693 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.030004 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.029693 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9949
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198928
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020684
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.0786 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2940 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 29.6398 % / 70.0662 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0543
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.013932 |
|
|||
|
| 2 7 | 3 1 | 72 | | 0.035578 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.013932 |
|
|||
|
| 3 6 | 3 1 | 57 | | -0.035578 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | -0.544414 |
|
|||
|
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | -0.591878 |
|
|||
|
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.591878 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010844
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199706
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 142
|
|||
|
Number of t2 amplitudes : 54733
|
|||
|
Total number of amplitudes in ccsd : 54875
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -196.0732816292057521
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -196.0641754562594770
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -196.0686743181392728
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -196.0695675353152012
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -196.0695053486515178
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -196.0695042242185764
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -196.0695037107614667
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -196.0695034357202076
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -196.0695033559359501
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -196.0695033332771970
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -196.0695033303657056
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -196.069503330366
|
|||
|
Final 2-norm of the CC vector function: 1.76733182D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -195.5373604893
|
|||
|
|
|||
|
Total RSTAR energy: -196.0732816292
|
|||
|
|
|||
|
Total CCSD energy: -196.0695033304
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
Gamma-intermediate calculated
|
|||
|
BF-intermediate calculated
|
|||
|
C-intermediate calculated
|
|||
|
D-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating triplet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Triplet D and CD intermediate calculated
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+---------------------------+
|
|||
|
! CCSD Excitation Energies !
|
|||
|
+---------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 54875
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5887405339 16.0204448691
|
|||
|
2 0.7134525952 19.4140326829
|
|||
|
3 0.8490361606 23.1034491743
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -195.480762796422965
|
|||
|
@@ 1 2 -195.356050735192071
|
|||
|
@@ 1 3 -195.220467169764305
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0204 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5480 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4520 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3074
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.696897 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.696897 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.063314 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.063314 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9896
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197533
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031317
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4140 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7754 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2246 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4783
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.685481 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.685481 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.061861 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.090077 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.061862 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9775
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196749
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035914
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1034 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0884 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9116 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0297
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 55 | | -0.008290 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.008276 |
|
|||
|
| 6 6 | 1 1 | 113 | | 0.019141 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.019144 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.313292 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.313329 |
|
|||
|
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.502129 |
|
|||
|
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | -0.261767 |
|
|||
|
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.502160 |
|
|||
|
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | 0.261775 |
|
|||
|
| 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | 0.205849 |
|
|||
|
| 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | -0.205858 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9609
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005947
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199912
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 109608
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5473003543 14.8928002199
|
|||
|
2 0.5695647140 15.4986442649
|
|||
|
3 0.9117271819 24.8093586405
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -195.522202976036908
|
|||
|
@@ 1 2 -195.499938616372305
|
|||
|
@@ 1 3 -195.157776148496879
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8928 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3458 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3699 % / 0.2843 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.3228
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.699023 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.699023 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.041859 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.016655 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9896
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199345
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016177
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4986 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1974 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1576 % / 0.6450 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1172
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.701772 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.701772 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.049687 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.022421 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9940
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199196
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017918
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.8094 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3205 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 99.4065 % / 0.2730 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0567
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 55 | | -0.019746 |
|
|||
|
| 3 3 | 1 1 | 70 | | -0.019746 |
|
|||
|
| 6 6 | 1 1 | 113 | | 0.034624 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.034624 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.978798 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9804
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011323
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199679
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2843223818 7.7368055703
|
|||
|
2 0.8755999061 23.8262854597
|
|||
|
3 0.9234979835 25.1296584473
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -195.785180948580205
|
|||
|
@@ 2 2 -195.193903424243189
|
|||
|
@@ 2 3 -195.146005346822193
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7368 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4193 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5807 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1892
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.978645 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.080384 |
|
|||
|
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.038610 |
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.106631 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196387
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037845
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8263 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0304 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9696 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0174
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 31 | | -0.004659 |
|
|||
|
| 2 1 | 1 2 | 16 | | 0.008419 |
|
|||
|
| 5 6 | 1 1 | 81 | | 0.006303 |
|
|||
|
| 5 6 | 2 1 | 82 | | -0.012611 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.261973 |
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.454651 |
|
|||
|
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.776371 |
|
|||
|
| 3 3 6 5 | 1 10 1 1 | 55 76 | 49159 | -0.204410 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9593
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003488
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199970
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.1297 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.1714 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.8286 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6067
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 2 1 | 82 | | 0.928884 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.086409 |
|
|||
|
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.241130 |
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.151612 |
|
|||
|
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.098711 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9804
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186731
|
|||
|
|
|||
|
Printed all double excitations greater than 0.071634
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2707499766 7.3674816392
|
|||
|
2 0.8361993731 22.7541424165
|
|||
|
3 0.8735416172 23.7702765686
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -195.798753353726738
|
|||
|
@@ 2 2 -195.233303957303576
|
|||
|
@@ 2 3 -195.195961713182385
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3675 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9448 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2750 % / 0.7802 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6834
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.988817 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.032020 |
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.041483 |
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.046006 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9913
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198942
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020545
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7541 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0755 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 54.1408 % / 45.7837 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0275
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 31 | | 0.013103 |
|
|||
|
| 2 1 | 1 2 | 16 | | -0.009861 |
|
|||
|
| 5 6 | 2 1 | 82 | | -0.021011 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | 0.200097 |
|
|||
|
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.481746 |
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.693138 |
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.217032 |
|
|||
|
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | -0.345283 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9590
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005496
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199924
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.7703 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 9.2462 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 40.9682 % / 49.7856 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3192
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 2 1 | 82 | | -0.295260 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.528873 |
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.602328 |
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.209646 |
|
|||
|
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.339147 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9427
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.060815
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.190530
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2843223817 7.7368055680
|
|||
|
2 0.8755999066 23.8262854724
|
|||
|
3 0.9234979838 25.1296584543
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -195.785180948663793
|
|||
|
@@ 3 2 -195.193903423777641
|
|||
|
@@ 3 3 -195.146005346565573
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7368 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4193 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5807 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1892
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.978645 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.038610 |
|
|||
|
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.080384 |
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.106631 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196387
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037845
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8263 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0304 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9696 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0174
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 39 | | -0.004659 |
|
|||
|
| 3 1 | 1 2 | 16 | | 0.008419 |
|
|||
|
| 5 7 | 1 1 | 89 | | 0.006303 |
|
|||
|
| 5 7 | 2 1 | 90 | | -0.012611 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.454647 |
|
|||
|
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.261969 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.776375 |
|
|||
|
| 7 1 2 6 | 7 16 1 1 | 23 97 | 50891 | -0.204410 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9593
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003488
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199970
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.1297 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.1714 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.8286 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6067
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 2 1 | 90 | | 0.928884 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.086409 |
|
|||
|
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.151612 |
|
|||
|
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.241130 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.098711 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9804
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186731
|
|||
|
|
|||
|
Printed all double excitations greater than 0.071634
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2707499764 7.3674816313
|
|||
|
2 0.8361993731 22.7541424171
|
|||
|
3 0.8735416172 23.7702765678
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -195.798753354014707
|
|||
|
@@ 3 2 -195.233303957281066
|
|||
|
@@ 3 3 -195.195961713211318
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3675 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9448 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2750 % / 0.7802 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6834
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.988817 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.041483 |
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.046006 |
|
|||
|
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.032020 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9913
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198942
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020545
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7541 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0755 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 54.1408 % / 45.7837 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0275
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 39 | | 0.013103 |
|
|||
|
| 3 1 | 1 2 | 16 | | -0.009861 |
|
|||
|
| 5 7 | 2 1 | 90 | | -0.021011 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.217042 |
|
|||
|
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.481736 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.693138 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.345294 |
|
|||
|
| 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | -0.200097 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9590
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005496
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199924
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.7703 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 9.2462 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 40.9682 % / 49.7856 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3192
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 2 1 | 90 | | -0.295260 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.209663 |
|
|||
|
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.528856 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.602328 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.339164 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9427
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.060815
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.190530
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 50936
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5866859091 15.9645356822
|
|||
|
2 0.5887406538 16.0204481315
|
|||
|
3 0.8490370204 23.1034725700
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -195.482817421299899
|
|||
|
@@ 4 2 -195.480762676529963
|
|||
|
@@ 4 3 -195.220466309988581
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9645 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0208 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9792 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7067
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | -0.694664 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.694664 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.056818 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.056818 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.056818 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.056818 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196998
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034521
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0204 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4959 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5041 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2476
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.693128 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.693128 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.068247 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.057697 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.068247 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.057697 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196465
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037439
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1035 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0492 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9508 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0222
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 32 | | -0.006190 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.006190 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.014284 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.014284 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | -0.749404 |
|
|||
|
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.387409 |
|
|||
|
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.387409 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9286
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004438
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199951
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101788
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5695647203 15.4986444355
|
|||
|
2 0.5856918540 15.9374860679
|
|||
|
3 0.8102635671 22.0483932368
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -195.499938610102276
|
|||
|
@@ 4 2 -195.483811476361865
|
|||
|
@@ 4 3 -195.259239763224485
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4986 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1974 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1576 % / 0.6450 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1172
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.701772 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.701772 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.027518 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.022169 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.027518 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.022169 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199196
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017918
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9375 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0426 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1616 % / 0.7958 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1708
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.701896 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.701896 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.033273 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.022228 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.033273 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.022228 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9942
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199040
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019570
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0484 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1428 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1325 % / 99.7247 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0378
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.026477 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.026477 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.761394 |
|
|||
|
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.382663 |
|
|||
|
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.382663 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9349
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007557
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199857
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 54417
|
|||
|
Converging for 3 roots.
|
|||
|
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 0.2822523447 7.6804769949
|
|||
|
2 0.3048572242 8.2955870559
|
|||
|
3 0.9725131329 26.4634285074
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -195.787250985697824
|
|||
|
@@ 5 2 -195.764646106200473
|
|||
|
@@ 5 3 -195.096990197508092
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6805 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8229 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1771 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5204
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.694239 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.694238 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.041473 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.077728 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.041473 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.077728 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9897
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196797
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035649
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.2956 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5670 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4330 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3037
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.693599 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.693599 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.055053 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.076466 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.055053 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.076466 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196537
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037057
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.4634 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5584 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.4416 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0749
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 87 | | -0.059742 |
|
|||
|
| 5 1 | 1 2 | 29 | | -0.041734 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.593746 |
|
|||
|
| 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.311750 |
|
|||
|
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | 0.593834 |
|
|||
|
| 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | 0.311797 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9513
|
|||
|
|
|||
|
Printed all single excitations greater than 0.014945
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199441
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108691
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2532609026 6.8915797272
|
|||
|
2 0.2729401553 7.4270794327
|
|||
|
3 0.9351403116 25.4464623099
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -195.816242427721022
|
|||
|
@@ 5 2 -195.796563175047140
|
|||
|
@@ 5 3 -195.134363018739862
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8916 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1785 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2490 % / 0.5725 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9876
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.700308 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.700308 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.023407 |
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.021188 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.027764 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.021188 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.027764 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.023407 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9922
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199177
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018127
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4271 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1065 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2013 % / 0.6922 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5317
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.701775 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.701775 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.029198 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.027818 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.029198 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.027818 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9941
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199104
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018905
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.4465 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.0701 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0531 % / 98.8768 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1040
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 87 | | -0.083753 |
|
|||
|
| 1 5 | 2 1 | 88 | | -0.026488 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.052942 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.669545 |
|
|||
|
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.669980 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9527
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.020689
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198927
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2848000177 7.7498027054
|
|||
|
2 0.4244839073 11.5507946912
|
|||
|
3 0.9497352549 25.8436109185
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -195.784703312637191
|
|||
|
@@ 6 2 -195.645019423111279
|
|||
|
@@ 6 3 -195.119768075478504
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7498 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8888 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1112 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5805
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.962413 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.089131 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.064841 |
|
|||
|
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.035574 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9694
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196864
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035277
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5508 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6155 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3845 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3429
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | 0.960271 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.095118 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.072541 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9677
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196586
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036794
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.8436 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 35.0554 %
|
|||
|
|
|||
|
Double Excitation Contribution : 64.9446 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7347
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 3 1 | 84 | | 0.418378 |
|
|||
|
| 4 7 | 1 1 | 109 | | 0.418371 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.378083 |
|
|||
|
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.378075 |
|
|||
|
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.378085 |
|
|||
|
| 7 5 2 7 | 13 9 1 1 | 29 97 | 50897 | -0.378111 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9601
|
|||
|
|
|||
|
Printed all single excitations greater than 0.118415
|
|||
|
|
|||
|
Printed all double excitations greater than 0.161176
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2663633885 7.2481165051
|
|||
|
2 0.4207029543 11.4479097279
|
|||
|
3 0.9087900680 24.7294357056
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -195.803139941823787
|
|||
|
@@ 6 2 -195.648800376060507
|
|||
|
@@ 6 3 -195.160713262400236
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2481 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1114 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2259 % / 0.6628 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5608
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.976285 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.039717 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.025535 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.033706 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9780
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199109
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018854
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4479 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9577 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2665 % / 0.7758 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7440
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | 0.975332 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.043956 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.029580 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.037320 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9775
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198955
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020418
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.7294 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.6325 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 8.0860 % / 90.2815 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1288
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 3 1 | 84 | | -0.087680 |
|
|||
|
| 4 7 | 1 1 | 109 | | 0.087680 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.381703 |
|
|||
|
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.306129 |
|
|||
|
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.272362 |
|
|||
|
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | -0.751553 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9454
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.025554
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198361
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2848000177 7.7498027048
|
|||
|
2 0.4244839072 11.5507946905
|
|||
|
3 0.9497352552 25.8436109259
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -195.784703312659474
|
|||
|
@@ 7 2 -195.645019423137143
|
|||
|
@@ 7 3 -195.119768075205684
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7498 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8888 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1112 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5805
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.962413 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.035574 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.089131 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.064841 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9694
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196864
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035277
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5508 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6155 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3845 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3429
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | 0.960271 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.072541 |
|
|||
|
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.095118 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9677
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196586
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036794
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.8436 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 35.0554 %
|
|||
|
|
|||
|
Double Excitation Contribution : 64.9446 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7347
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 3 1 | 92 | | -0.418376 |
|
|||
|
| 4 6 | 1 1 | 82 | | 0.418374 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.378090 |
|
|||
|
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.378077 |
|
|||
|
| 6 6 3 5 | 14 11 1 1 | 45 76 | 49149 | -0.378091 |
|
|||
|
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | -0.378096 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9601
|
|||
|
|
|||
|
Printed all single excitations greater than 0.118415
|
|||
|
|
|||
|
Printed all double excitations greater than 0.161176
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2663633881 7.2481164924
|
|||
|
2 0.4207029526 11.4479096814
|
|||
|
3 0.9087900674 24.7294356903
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -195.803139942291523
|
|||
|
@@ 7 2 -195.648800377769334
|
|||
|
@@ 7 3 -195.160713262964435
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2481 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1114 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2259 % / 0.6628 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5608
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.976285 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.025535 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.039717 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.033706 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9780
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199109
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018854
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4479 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9577 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2665 % / 0.7758 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7440
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | 0.975332 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.029580 |
|
|||
|
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.037320 |
|
|||
|
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.043956 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9775
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198955
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020418
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.7294 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.6325 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 8.0864 % / 90.2812 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1288
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 3 1 | 92 | | -0.087736 |
|
|||
|
| 4 6 | 1 1 | 82 | | -0.087624 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | -0.272368 |
|
|||
|
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.306101 |
|
|||
|
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.381667 |
|
|||
|
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.751583 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9454
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.025554
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198361
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 50936
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2822522737 7.6804750632
|
|||
|
2 0.2878104759 7.8317214395
|
|||
|
3 0.9483448525 25.8057761458
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -195.787251056687296
|
|||
|
@@ 8 2 -195.781692854459891
|
|||
|
@@ 8 3 -195.121158477833461
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6805 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8229 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1771 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5204
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.694239 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.694239 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.064587 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.054614 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.064587 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.054614 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196797
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035649
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8317 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0001 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9999 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6864
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.694802 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.694802 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.064772 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.051507 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.064772 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.051507 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196977
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034640
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.8058 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0051 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9949 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0072
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.002659 |
|
|||
|
| 2 7 | 3 1 | 72 | | -0.003475 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.002659 |
|
|||
|
| 3 6 | 3 1 | 57 | | -0.003474 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.597379 |
|
|||
|
| 1 8 6 6 | 8 3 1 1 | 89 83 | 21613 | 0.313944 |
|
|||
|
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | 0.597419 |
|
|||
|
| 3 5 5 6 | 15 11 1 1 | 81 91 | 35989 | 0.313938 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9544
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199995
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101788
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2729401553 7.4270794313
|
|||
|
2 0.2895260328 7.8784041175
|
|||
|
3 0.8957037649 24.3733392850
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -195.796563175097020
|
|||
|
@@ 8 2 -195.779977297559640
|
|||
|
@@ 8 3 -195.173799565466027
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4271 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1065 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2013 % / 0.6922 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5317
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.701775 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.701775 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.030389 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.026627 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.030389 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.026627 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9941
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199104
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018905
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8784 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0403 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2167 % / 0.7430 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1587
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.702130 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.702130 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.030235 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.027916 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.030235 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.027916 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9947
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199038
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019593
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.3733 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0228 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 94.8923 % / 5.0849 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0151
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.010460 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.010460 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.935706 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9358
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003019
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199977
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 142
|
|||
|
Number of t2 amplitudes : 54733
|
|||
|
Total number of amplitudes in ccsd : 54875
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -196.0695033303657056
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -196.0819188588680788
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -196.0815836646483206
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -196.0817363112299461
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -196.0817861166671037
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -196.0817710430959835
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -196.0817712474087955
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -196.0817714683100519
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -196.0817713917593608
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -196.0817714009805002
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -196.081771400981
|
|||
|
Final 2-norm of the CC vector function: 3.13609368D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -195.5373604893
|
|||
|
|
|||
|
Total RSTAR energy: -196.0695033304
|
|||
|
|
|||
|
Total CC3 energy: -196.0817714010
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
Gamma-intermediate calculated
|
|||
|
BF-intermediate calculated
|
|||
|
C-intermediate calculated
|
|||
|
D-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating triplet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Triplet D and CD intermediate calculated
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------+
|
|||
|
! CC3 Excitation Energies !
|
|||
|
+--------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 54875
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.849036
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5862102622 15.9515926719
|
|||
|
2 0.6076811212 16.5358444672
|
|||
|
3 0.6277151682 17.0809986172
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -195.495561138803907
|
|||
|
@@ 1 2 -195.474090279738817
|
|||
|
@@ 1 3 -195.454056232749480
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9516 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.2332 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.7668 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4460
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.677530 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.677530 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.070571 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.070571 |
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.116098 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.116098 |
|
|||
|
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.074674 |
|
|||
|
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.074674 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192076
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055738
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5358 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 12.6591 %
|
|||
|
|
|||
|
Double Excitation Contribution : 87.3409 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3807
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.251213 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.251213 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.264237 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.264237 |
|
|||
|
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.499460 |
|
|||
|
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | -0.218845 |
|
|||
|
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.499460 |
|
|||
|
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | 0.218845 |
|
|||
|
| 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | 0.207801 |
|
|||
|
| 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | -0.207801 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
Printed all single excitations greater than 0.071159
|
|||
|
|
|||
|
Printed all double excitations greater than 0.186913
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0810 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0373 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9627 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0193
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | -0.011007 |
|
|||
|
| 2 2 | 1 1 | 55 | | 0.004924 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.004924 |
|
|||
|
| 6 6 | 1 1 | 113 | | 0.009674 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.009674 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.337062 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.337062 |
|
|||
|
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.282124 |
|
|||
|
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.282124 |
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | -0.702773 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9384
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003865
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199963
|
|||
|
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= 0.627715
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.587103 15.975890
|
|||
|
2 0.623543 16.967468
|
|||
|
3 0.644896 17.548508
|
|||
|
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= 0.644896
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.587063 15.974800
|
|||
|
2 0.622392 16.936148
|
|||
|
3 0.643692 17.515740
|
|||
|
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= 0.643692
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.587064 15.974831
|
|||
|
2 0.622469 16.938235
|
|||
|
3 0.643773 17.517961
|
|||
|
|
|||
|
Converged root to diff. -0.000082 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -195.437998142364336
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9748 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1094 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8906 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4099
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.688044 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.688044 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.071768 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.071768 |
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.086649 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.086649 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9860
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195048
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044229
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9382 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.4125 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.5875 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2149
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.148343 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.148343 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.286688 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.286688 |
|
|||
|
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.515736 |
|
|||
|
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | -0.234140 |
|
|||
|
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.515736 |
|
|||
|
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | 0.234140 |
|
|||
|
| 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | 0.215774 |
|
|||
|
| 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | -0.215774 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
Printed all single excitations greater than 0.042012
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195538
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.5180 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1549 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8451 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0394
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | -0.014477 |
|
|||
|
| 6 6 | 1 1 | 113 | | 0.025096 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.025095 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.349841 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.349841 |
|
|||
|
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.306639 |
|
|||
|
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.306639 |
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | -0.663316 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9350
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007872
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199845
|
|||
|
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= 0.622469
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.587114 15.976187
|
|||
|
2 0.623892 16.976966
|
|||
|
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= 0.623892
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.587113 15.976157
|
|||
|
2 0.623803 16.974535
|
|||
|
|
|||
|
Converged root to diff. 0.000089 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -195.457968710617621
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9762 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2214 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7786 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4639
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.688450 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.688450 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.071760 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.071760 |
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.085057 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.085057 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9863
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195163
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043720
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9745 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.0925 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.9075 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2066
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.142863 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.142863 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.287584 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.287584 |
|
|||
|
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.516227 |
|
|||
|
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | -0.234910 |
|
|||
|
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.516227 |
|
|||
|
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | 0.234910 |
|
|||
|
| 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | 0.215946 |
|
|||
|
| 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | -0.215946 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9710
|
|||
|
|
|||
|
Printed all single excitations greater than 0.040460
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195865
|
|||
|
Vector nr. 1 of symmetry 1 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 0.587186 15.978153
|
|||
|
|
|||
|
Converged root to diff. -0.000073 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -195.494585082416251
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9782 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3986 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6014 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5533
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.689094 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.689094 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.071793 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.071793 |
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.082329 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.082329 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9867
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195344
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042902
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 109608
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.911727
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5494706616 14.9518572858
|
|||
|
2 0.5699020608 15.5078239393
|
|||
|
3 0.6310031272 17.1704685322
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -195.532300739346567
|
|||
|
@@ 1 2 -195.511869340150980
|
|||
|
@@ 1 3 -195.450768273772013
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9519 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6299 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.0472 % / 0.3229 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4844
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.696517 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.696517 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.051859 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.075504 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198625
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023411
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5078 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2850 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1926 % / 1.5224 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5702
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.698449 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.698449 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.059936 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.080357 |
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 70 55 | (-) 53633 | -0.033267 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9934
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198278
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026192
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1705 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 7.7361 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 92.0876 % / 0.1763 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2896
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.195509 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.195509 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.948958 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9884
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.055628
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.192108
|
|||
|
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= 0.631003
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.549485 14.952238
|
|||
|
2 0.570150 15.514558
|
|||
|
3 0.657380 17.888218
|
|||
|
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= 0.657380
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.549492 14.952435
|
|||
|
2 0.570138 15.514234
|
|||
|
3 0.655171 17.828100
|
|||
|
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= 0.655171
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.549489 14.952355
|
|||
|
2 0.570134 15.514122
|
|||
|
3 0.655358 17.833185
|
|||
|
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= 0.655358
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.549489 14.952361
|
|||
|
2 0.570134 15.514131
|
|||
|
3 0.655342 17.832755
|
|||
|
|
|||
|
Converged root to diff. 0.000016 for root 3 in 5 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -195.426429680605395
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9524 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8799 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7987 % / 0.3215 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3955
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.697406 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.697406 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.051246 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.057742 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198877
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021167
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5141 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5674 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1900 % / 1.2425 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2949
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.699466 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.699466 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.059506 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.065337 |
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 70 55 | (-) 53633 | -0.024902 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9934
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198562
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023938
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8328 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.3594 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 95.4633 % / 0.1773 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2135
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.146784 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.146784 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.965673 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.041759
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195592
|
|||
|
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= 0.570134
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.549468 14.951775
|
|||
|
2 0.570163 15.514931
|
|||
|
|
|||
|
Converged root to diff. -0.000029 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -195.511608155801639
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9518 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9246 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7546 % / 0.3208 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5912
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.697564 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.697564 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.051022 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.054126 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198922
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020740
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5149 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6232 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1892 % / 1.1876 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4635
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.699668 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.699668 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.059318 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.061850 |
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 70 55 | (-) 53633 | -0.023524 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198618
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023468
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.549468
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.549452 14.951363
|
|||
|
|
|||
|
Converged root to diff. 0.000015 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -195.532318912655427
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9514 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9338 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7454 % / 0.3207 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6330
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.697598 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.697598 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.050964 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.053351 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198931
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020651
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.923498
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2858187565 7.7775239967
|
|||
|
2 0.5965114087 16.2319011274
|
|||
|
3 0.7307495738 19.8847074141
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -195.795952644512397
|
|||
|
@@ 2 2 -195.485259992293550
|
|||
|
@@ 2 3 -195.351021827176311
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7775 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3192 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6808 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0747
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.967778 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.114352 |
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.141661 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194236
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047669
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.2319 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0859 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9141 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0293
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.026378 |
|
|||
|
| 5 6 | 2 1 | 82 | | -0.010754 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.579395 |
|
|||
|
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.749686 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9479
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005861
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199914
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.8847 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.0450 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.9550 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1028
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.032486 |
|
|||
|
| 5 6 | 2 1 | 82 | | -0.093586 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.658160 |
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.485646 |
|
|||
|
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.419644 |
|
|||
|
| 7 1 2 7 | 14 8 1 1 | 30 97 | 50898 | -0.247050 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9571
|
|||
|
|
|||
|
Printed all single excitations greater than 0.020445
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198952
|
|||
|
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= 0.730750
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.285361 7.765073
|
|||
|
2 0.615330 16.743974
|
|||
|
3 0.746750 20.320101
|
|||
|
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= 0.746750
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.285397 7.766039
|
|||
|
2 0.613896 16.704968
|
|||
|
3 0.745527 20.286826
|
|||
|
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= 0.745527
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.285393 7.765932
|
|||
|
2 0.614006 16.707954
|
|||
|
3 0.745621 20.289392
|
|||
|
|
|||
|
Converged root to diff. -0.000094 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -195.336149939481089
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7659 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5235 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4765 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1545
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.968834 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.111081 |
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.138611 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194446
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046804
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7080 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0713 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9287 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0267
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.023421 |
|
|||
|
| 5 6 | 2 1 | 82 | | -0.010852 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.569468 |
|
|||
|
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.752762 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9443
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005340
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199929
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2894 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.1892 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.8108 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1097
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.030874 |
|
|||
|
| 5 6 | 2 1 | 82 | | -0.101205 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.664369 |
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.485890 |
|
|||
|
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.413659 |
|
|||
|
| 7 1 2 7 | 14 8 1 1 | 30 97 | 50898 | -0.235100 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9566
|
|||
|
|
|||
|
Printed all single excitations greater than 0.021810
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198807
|
|||
|
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= 0.614006
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.285127 7.758698
|
|||
|
2 0.625197 17.012466
|
|||
|
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= 0.625197
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.285150 7.759322
|
|||
|
2 0.624294 16.987907
|
|||
|
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= 0.624294
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.285147 7.759249
|
|||
|
2 0.624366 16.989859
|
|||
|
|
|||
|
Converged root to diff. -0.000072 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -195.457405556834686
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7592 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6398 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3602 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2019
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.969435 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.109200 |
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.136831 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9851
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194566
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046304
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9899 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0643 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9357 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0254
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.021853 |
|
|||
|
| 5 6 | 2 1 | 82 | | -0.010899 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.563661 |
|
|||
|
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.754473 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9421
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005070
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199936
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.285147
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.284601 7.744388
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.284601
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.284600 7.744353
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -195.797171660587480
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7444 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8943 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1057 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3112
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.970752 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.105037 |
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.132837 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194827
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045192
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.873542
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2735992450 7.4450141759
|
|||
|
2 0.5821109184 15.8400438536
|
|||
|
3 0.6207657895 16.8918964012
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -195.808172155956385
|
|||
|
@@ 2 2 -195.499660482572182
|
|||
|
@@ 2 3 -195.461005611528293
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4450 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2952 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4581 % / 1.2467 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5933
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.985449 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.047309 |
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.058053 |
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.062383 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9903
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198288
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026113
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8400 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0779 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 86.7317 % / 13.1904 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0279
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.023744 |
|
|||
|
| 5 6 | 2 1 | 82 | | -0.013660 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | 0.226345 |
|
|||
|
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.245608 |
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.892639 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9535
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005582
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199922
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8919 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3055 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 12.9942 % / 86.7004 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0554
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 31 | | -0.026489 |
|
|||
|
| 5 6 | 1 1 | 81 | | 0.037672 |
|
|||
|
| 5 6 | 2 1 | 82 | | -0.028454 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.617321 |
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.345758 |
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.338525 |
|
|||
|
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.498659 |
|
|||
|
| 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | -0.219863 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9566
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011054
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199694
|
|||
|
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= 0.620766
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.272912 7.426322
|
|||
|
2 0.603071 16.410406
|
|||
|
3 0.640768 17.436176
|
|||
|
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= 0.640768
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.272959 7.427598
|
|||
|
2 0.601580 16.369814
|
|||
|
3 0.639335 17.397187
|
|||
|
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= 0.639335
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.272950 7.427358
|
|||
|
2 0.601687 16.372742
|
|||
|
3 0.639438 17.399995
|
|||
|
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= 0.639438
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.272951 7.427375
|
|||
|
2 0.601679 16.372531
|
|||
|
3 0.639431 17.399793
|
|||
|
|
|||
|
Converged root to diff. 0.000007 for root 3 in 5 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -195.442340762663434
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4274 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3764 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4337 % / 1.1899 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7839
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.985866 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.045373 |
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.056151 |
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.060528 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198370
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025484
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3725 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0634 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 84.0173 % / 15.9193 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0252
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.020253 |
|
|||
|
| 5 6 | 2 1 | 82 | | -0.013846 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | 0.227764 |
|
|||
|
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.270509 |
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.876597 |
|
|||
|
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | -0.205709 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9677
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005036
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199937
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3998 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3102 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 15.7041 % / 83.9857 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0558
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 31 | | -0.027205 |
|
|||
|
| 5 6 | 1 1 | 81 | | 0.035310 |
|
|||
|
| 5 6 | 2 1 | 82 | | -0.031353 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.611755 |
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.379195 |
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.326548 |
|
|||
|
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.491599 |
|
|||
|
| 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | -0.206393 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9549
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011140
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199690
|
|||
|
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= 0.601679
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.272863 7.424968
|
|||
|
2 0.604472 16.448511
|
|||
|
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= 0.604472
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.272879 7.425423
|
|||
|
2 0.604268 16.442974
|
|||
|
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= 0.604268
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.272878 7.425389
|
|||
|
2 0.604283 16.443378
|
|||
|
|
|||
|
Converged root to diff. -0.000015 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -195.477488377494637
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4254 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3876 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4304 % / 1.1820 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8115
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.985924 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.045100 |
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.055874 |
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.060266 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198381
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025396
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4434 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0618 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 83.6195 % / 16.3187 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0249
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.019814 |
|
|||
|
| 5 6 | 2 1 | 82 | | -0.013868 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | 0.227841 |
|
|||
|
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.274034 |
|
|||
|
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.874262 |
|
|||
|
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | -0.208346 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9671
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004971
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199938
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.272878
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.272211 7.407248
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.272211
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.272208 7.407164
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -195.809563121234589
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4072 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4672 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4070 % / 1.1258 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0150
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.986333 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.043169 |
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.053935 |
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.058369 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198461
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024761
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.923498
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2858187565 7.7775239966
|
|||
|
2 0.5965114087 16.2319011267
|
|||
|
3 0.7307495738 19.8847074134
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -195.795952644514301
|
|||
|
@@ 3 2 -195.485259992320380
|
|||
|
@@ 3 3 -195.351021827201521
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7775 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3192 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6808 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0747
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.967778 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.114352 |
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.141661 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194236
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047669
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.2319 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0859 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9141 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0293
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.026378 |
|
|||
|
| 5 7 | 2 1 | 90 | | -0.010754 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.579395 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.749686 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9479
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005861
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199914
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.8847 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.0450 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.9550 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1028
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.032486 |
|
|||
|
| 5 7 | 2 1 | 90 | | -0.093586 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.485658 |
|
|||
|
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.658149 |
|
|||
|
| 6 2 3 5 | 15 10 1 1 | 46 76 | 49150 | -0.247039 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.419656 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9571
|
|||
|
|
|||
|
Printed all single excitations greater than 0.020445
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198952
|
|||
|
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= 0.730750
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.285361 7.765073
|
|||
|
2 0.615330 16.743974
|
|||
|
3 0.746750 20.320101
|
|||
|
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= 0.746750
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.285397 7.766039
|
|||
|
2 0.613896 16.704968
|
|||
|
3 0.745527 20.286826
|
|||
|
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= 0.745527
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.285393 7.765932
|
|||
|
2 0.614006 16.707954
|
|||
|
3 0.745621 20.289392
|
|||
|
|
|||
|
Converged root to diff. -0.000094 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -195.336149939481146
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7659 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5235 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4765 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1545
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.968834 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.111081 |
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.138611 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194446
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046804
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7080 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0713 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9287 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0267
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.023421 |
|
|||
|
| 5 7 | 2 1 | 90 | | -0.010852 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.569468 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.752762 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9443
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005340
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199929
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2894 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.1892 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.8108 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1097
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.030874 |
|
|||
|
| 5 7 | 2 1 | 90 | | -0.101205 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.485901 |
|
|||
|
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.664357 |
|
|||
|
| 6 2 3 5 | 15 10 1 1 | 46 76 | 49150 | -0.235089 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.413670 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9566
|
|||
|
|
|||
|
Printed all single excitations greater than 0.021810
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198807
|
|||
|
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= 0.614006
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.285127 7.758698
|
|||
|
2 0.625197 17.012466
|
|||
|
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= 0.625197
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.285150 7.759322
|
|||
|
2 0.624294 16.987907
|
|||
|
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= 0.624294
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.285147 7.759249
|
|||
|
2 0.624366 16.989859
|
|||
|
|
|||
|
Converged root to diff. -0.000072 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -195.457405556834090
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7592 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6398 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3602 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2019
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.969435 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.109200 |
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.136831 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9851
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194566
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046304
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9899 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0643 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9357 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0254
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.021853 |
|
|||
|
| 5 7 | 2 1 | 90 | | -0.010899 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.563661 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.754473 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9421
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005070
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199936
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.285147
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.284601 7.744388
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.284601
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.284600 7.744353
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -195.797171660587537
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7444 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8943 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1057 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3112
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.970752 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.105037 |
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.132837 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194827
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045192
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.873542
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2735992450 7.4450141758
|
|||
|
2 0.5821109184 15.8400438537
|
|||
|
3 0.6207657894 16.8918964008
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -195.808172155959625
|
|||
|
@@ 3 2 -195.499660482569197
|
|||
|
@@ 3 3 -195.461005611541026
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4450 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2952 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4581 % / 1.2467 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5933
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.985449 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.058053 |
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.062383 |
|
|||
|
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.047309 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9903
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198288
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026113
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8400 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0779 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 86.7317 % / 13.1904 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0279
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.023744 |
|
|||
|
| 5 7 | 2 1 | 90 | | -0.013660 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.245607 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.892639 |
|
|||
|
| 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | -0.226345 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9535
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005582
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199922
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8919 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3055 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 12.9942 % / 86.7004 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0554
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 39 | | -0.026489 |
|
|||
|
| 5 7 | 1 1 | 89 | | 0.037672 |
|
|||
|
| 5 7 | 2 1 | 90 | | -0.028454 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.338548 |
|
|||
|
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.617298 |
|
|||
|
| 6 2 3 5 | 15 10 1 1 | 46 76 | (-) 49150 | -0.219839 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.345758 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.498683 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9566
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011054
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199694
|
|||
|
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= 0.620766
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.272912 7.426322
|
|||
|
2 0.603071 16.410406
|
|||
|
3 0.640768 17.436176
|
|||
|
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= 0.640768
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.272959 7.427598
|
|||
|
2 0.601580 16.369814
|
|||
|
3 0.639335 17.397187
|
|||
|
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= 0.639335
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.272950 7.427358
|
|||
|
2 0.601687 16.372742
|
|||
|
3 0.639438 17.399995
|
|||
|
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= 0.639438
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.272951 7.427375
|
|||
|
2 0.601679 16.372531
|
|||
|
3 0.639431 17.399793
|
|||
|
|
|||
|
Converged root to diff. 0.000007 for root 3 in 5 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -195.442340762669886
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4274 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3764 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4337 % / 1.1899 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7839
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.985866 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.056151 |
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.060528 |
|
|||
|
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.045373 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198370
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025484
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3725 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0634 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 84.0173 % / 15.9193 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0252
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.020253 |
|
|||
|
| 5 7 | 2 1 | 90 | | -0.013846 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.270508 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.876597 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.205710 |
|
|||
|
| 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | -0.227764 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9677
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005036
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199937
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3998 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3102 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 15.7041 % / 83.9857 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0558
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 39 | | -0.027205 |
|
|||
|
| 5 7 | 1 1 | 89 | | 0.035310 |
|
|||
|
| 5 7 | 2 1 | 90 | | -0.031353 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.326575 |
|
|||
|
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.611728 |
|
|||
|
| 6 2 3 5 | 15 10 1 1 | 46 76 | (-) 49150 | -0.206366 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.379195 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.491626 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9549
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011140
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199690
|
|||
|
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= 0.601679
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.272863 7.424968
|
|||
|
2 0.604472 16.448511
|
|||
|
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= 0.604472
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.272879 7.425423
|
|||
|
2 0.604268 16.442974
|
|||
|
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= 0.604268
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.272878 7.425389
|
|||
|
2 0.604283 16.443378
|
|||
|
|
|||
|
Converged root to diff. -0.000015 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -195.477488377495433
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4254 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3876 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4304 % / 1.1820 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8115
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.985924 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.055874 |
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.060266 |
|
|||
|
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.045100 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198381
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025396
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4434 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0618 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 83.6195 % / 16.3187 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0249
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.019814 |
|
|||
|
| 5 7 | 2 1 | 90 | | -0.013868 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.274034 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.874262 |
|
|||
|
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.208346 |
|
|||
|
| 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | -0.227841 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9671
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004971
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199938
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.272878
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.272211 7.407248
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.272211
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.272208 7.407164
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -195.809563121234447
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4072 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4672 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4070 % / 1.1258 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0150
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.986333 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.053935 |
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.058369 |
|
|||
|
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.043169 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198461
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024761
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 50936
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.849037
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5862111639 15.9516172086
|
|||
|
2 0.5864889617 15.9591764709
|
|||
|
3 0.6076810960 16.5358437795
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -195.495560237096896
|
|||
|
@@ 4 2 -195.495282439311524
|
|||
|
@@ 4 3 -195.474090305012993
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9516 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.3953 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.6047 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6332
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.659522 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.659522 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.072588 |
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.075696 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.075696 |
|
|||
|
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.145356 |
|
|||
|
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.071504 |
|
|||
|
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.154521 |
|
|||
|
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.154521 |
|
|||
|
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.071504 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186971
|
|||
|
|
|||
|
Printed all double excitations greater than 0.071006
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9592 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5483 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4517 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1645
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | -0.685674 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.685674 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.067335 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.067335 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.067335 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.067335 |
|
|||
|
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.071186 |
|
|||
|
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.071186 |
|
|||
|
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.071186 |
|
|||
|
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | 0.071186 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194472
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046698
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5358 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 7.2838 %
|
|||
|
|
|||
|
Double Excitation Contribution : 92.7162 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2803
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.190555 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.190555 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | -0.757727 |
|
|||
|
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.358063 |
|
|||
|
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.358063 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9504
|
|||
|
|
|||
|
Printed all single excitations greater than 0.053977
|
|||
|
|
|||
|
Printed all double excitations greater than 0.192578
|
|||
|
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= 0.607681
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.586597 15.962119
|
|||
|
2 0.587146 15.977046
|
|||
|
3 0.624868 17.003511
|
|||
|
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= 0.624868
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.586593 15.962010
|
|||
|
2 0.587109 15.976060
|
|||
|
3 0.623733 16.972629
|
|||
|
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= 0.623733
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.586593 15.962011
|
|||
|
2 0.587112 15.976121
|
|||
|
3 0.623808 16.974680
|
|||
|
|
|||
|
Converged root to diff. -0.000075 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -195.457963376484059
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9620 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0232 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9768 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3696
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | -0.687404 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.687404 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.066902 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.066902 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.066902 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.066902 |
|
|||
|
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.062940 |
|
|||
|
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.062940 |
|
|||
|
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.062940 |
|
|||
|
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | 0.062940 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194960
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044618
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9761 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.4638 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.5362 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5027
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.678409 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.678409 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.055878 |
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.077400 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.064082 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.077400 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.064082 |
|
|||
|
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.056751 |
|
|||
|
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.060980 |
|
|||
|
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.106592 |
|
|||
|
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.106592 |
|
|||
|
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.060980 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192316
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054904
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9747 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.2670 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.7330 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1523
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.106328 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.106328 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | -0.768481 |
|
|||
|
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.374920 |
|
|||
|
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.374920 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9457
|
|||
|
|
|||
|
Printed all single excitations greater than 0.030113
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197720
|
|||
|
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= 0.587112
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.586601 15.962228
|
|||
|
2 0.587187 15.978158
|
|||
|
|
|||
|
Converged root to diff. -0.000075 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -195.494584873379921
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9622 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0826 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9174 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3973
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | -0.687620 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.687620 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.066802 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.066802 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.066802 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.066802 |
|
|||
|
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.061887 |
|
|||
|
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.061887 |
|
|||
|
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.061887 |
|
|||
|
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | 0.061887 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195021
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044350
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9782 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.7725 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.2275 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5827
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.679543 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.679543 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.054335 |
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.077419 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.064194 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.077419 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.064194 |
|
|||
|
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.059846 |
|
|||
|
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.102515 |
|
|||
|
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.102515 |
|
|||
|
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.059846 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9874
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192637
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053768
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.586601
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.586601 15.962228
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -195.495170285153961
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9622 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0826 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9174 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3973
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | -0.687620 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.687620 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.066802 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.066802 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.066802 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.066802 |
|
|||
|
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.061887 |
|
|||
|
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.061887 |
|
|||
|
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.061887 |
|
|||
|
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | 0.061887 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195021
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044350
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101788
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.810264
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5605206533 15.2525428549
|
|||
|
2 0.5700370720 15.5114977808
|
|||
|
3 0.5859644792 15.9449045760
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -195.521250747666471
|
|||
|
@@ 4 2 -195.511734328955299
|
|||
|
@@ 4 3 -195.495806921813738
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2525 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 12.5898 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0864 % / 87.3238 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3795
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | -0.249981 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.249981 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.711908 |
|
|||
|
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.371859 |
|
|||
|
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.371859 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9531
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.070964
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.186987
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5115 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4276 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1915 % / 1.3810 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9117
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.698962 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.698962 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.033902 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.025907 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.033902 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.025907 |
|
|||
|
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.051146 |
|
|||
|
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.051146 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9930
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198421
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025079
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9449 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4617 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1974 % / 2.3409 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1965
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.696240 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.696240 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.039604 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.039604 |
|
|||
|
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.112115 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9926
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197445
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031864
|
|||
|
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= 0.585964
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.570163 15.514917
|
|||
|
2 0.576421 15.685209
|
|||
|
3 0.587674 15.991420
|
|||
|
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= 0.587674
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.570166 15.515003
|
|||
|
2 0.576326 15.682633
|
|||
|
3 0.587651 15.990790
|
|||
|
|
|||
|
Converged root to diff. 0.000023 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -195.494120679097222
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5150 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6143 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1894 % / 1.1963 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4359
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.699635 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.699635 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.033450 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.025890 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.033450 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.025890 |
|
|||
|
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.043035 |
|
|||
|
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.043035 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198609
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023543
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6826 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 50.5099 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1355 % / 49.3546 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.0102
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | -0.501034 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.501034 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.516829 |
|
|||
|
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.290391 |
|
|||
|
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.290391 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9684
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.142141
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.140698
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9908 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.1603 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1895 % / 7.6503 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4286
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.677082 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.677082 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.229661 |
|
|||
|
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.068630 |
|
|||
|
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.068630 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055999
|
|||
|
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= 0.576326
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.570145 15.514438
|
|||
|
2 0.576949 15.699579
|
|||
|
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= 0.576949
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.570146 15.514469
|
|||
|
2 0.576930 15.699053
|
|||
|
|
|||
|
Converged root to diff. 0.000019 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -195.504841804861570
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5145 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6143 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1894 % / 1.1963 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4359
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.699635 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.699635 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.033450 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.025890 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.033450 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.025890 |
|
|||
|
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.043035 |
|
|||
|
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.043035 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198609
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023543
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6991 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 54.0085 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1397 % / 45.8518 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.0837
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | -0.518109 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.518109 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.495915 |
|
|||
|
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.281085 |
|
|||
|
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.281085 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9700
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.146981
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.135634
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.570146
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.570167 15.515024
|
|||
|
|
|||
|
Converged root to diff. -0.000020 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -195.511604756934872
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5150 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6233 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1893 % / 1.1874 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4640
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.699668 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.699668 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.033417 |
|
|||
|
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.025875 |
|
|||
|
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.033417 |
|
|||
|
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.025875 |
|
|||
|
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.042639 |
|
|||
|
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.042639 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198619
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023466
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 54417
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.972513
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2848714426 7.7517462758
|
|||
|
2 0.3068913460 8.3509383270
|
|||
|
3 0.6658303719 18.1181660696
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -195.796899958350878
|
|||
|
@@ 5 2 -195.774880054968378
|
|||
|
@@ 5 3 -195.415941029038692
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7517 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3527 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6473 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5297
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.688918 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.688919 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.058686 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.099775 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.058686 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.099775 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9879
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195297
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043115
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.3509 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7673 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2327 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2556
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.687122 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.687122 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.078421 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.100211 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.078421 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.100211 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194697
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045750
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1182 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0353 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9647 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0188
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.012699 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.012699 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.612876 |
|
|||
|
| 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.310047 |
|
|||
|
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | -0.612876 |
|
|||
|
| 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | -0.310047 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003757
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199965
|
|||
|
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= 0.665830
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.284095 7.730618
|
|||
|
2 0.305969 8.325847
|
|||
|
3 0.695220 18.917889
|
|||
|
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= 0.695220
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.284160 7.732379
|
|||
|
2 0.306044 8.327869
|
|||
|
3 0.692751 18.850716
|
|||
|
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= 0.692751
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.284153 7.732201
|
|||
|
2 0.306035 8.327645
|
|||
|
3 0.692961 18.856425
|
|||
|
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= 0.692961
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.284154 7.732216
|
|||
|
2 0.306036 8.327664
|
|||
|
3 0.692943 18.855940
|
|||
|
|
|||
|
Converged root to diff. 0.000018 for root 3 in 5 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -195.388828333126440
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7322 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5408 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4592 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6288
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.689598 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.689598 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.056245 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.097197 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.056245 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.097197 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195490
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042234
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.3277 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0193 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9807 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3678
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.688030 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.688030 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.075034 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.097171 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.075034 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.097171 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9884
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194956
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044635
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8559 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0260 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9740 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0161
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.010744 |
|
|||
|
| 2 6 | 3 1 | 116 | | -0.003476 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.010744 |
|
|||
|
| 3 7 | 3 1 | 131 | | 0.003476 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.610512 |
|
|||
|
| 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.311922 |
|
|||
|
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | -0.610512 |
|
|||
|
| 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | -0.311922 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9697
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003227
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199974
|
|||
|
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= 0.306036
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.283455 7.713195
|
|||
|
2 0.305238 8.305954
|
|||
|
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= 0.305238
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.283453 7.713152
|
|||
|
2 0.305236 8.305902
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -195.776535107235190
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7132 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7285 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2715 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7341
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.690277 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.690277 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.053843 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.094520 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.053843 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.094520 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9882
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195682
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041335
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.3059 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2639 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7361 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4849
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.688911 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.688911 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.071733 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.094104 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.071733 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.094104 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195206
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043525
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.283453
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.283420 7.712242
|
|||
|
|
|||
|
Converged root to diff. 0.000033 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -195.798351722968448
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7122 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7374 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2626 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7392
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.690309 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.690309 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.053736 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.094394 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.053736 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.094394 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195691
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041292
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108691
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.935140
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2579311165 7.0186627096
|
|||
|
2 0.2767332552 7.5302949312
|
|||
|
3 0.6332684688 17.2321116117
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -195.823840284523726
|
|||
|
@@ 5 2 -195.805038145771192
|
|||
|
@@ 5 3 -195.448502932214240
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0187 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7858 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3865 % / 0.8277 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0197
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.698909 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.698909 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.033215 |
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.029296 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.036410 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.029296 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.036409 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.033215 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9917
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198782
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022039
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5303 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6765 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2951 % / 1.0284 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6346
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.700215 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.700215 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.025001 |
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.040049 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.036706 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.040049 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.036706 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.025001 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198672
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023009
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.2321 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0315 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0328 % / 99.9356 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0178
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.012332 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.012332 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.687786 |
|
|||
|
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | 0.687786 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003552
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199968
|
|||
|
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= 0.633268
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.256951 6.991984
|
|||
|
2 0.275847 7.506190
|
|||
|
3 0.661383 17.997157
|
|||
|
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= 0.661383
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.257033 6.994211
|
|||
|
2 0.275921 7.508198
|
|||
|
3 0.659083 17.934561
|
|||
|
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= 0.659083
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.257021 6.993902
|
|||
|
2 0.275910 7.507893
|
|||
|
3 0.659273 17.939740
|
|||
|
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= 0.659273
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.257022 6.993928
|
|||
|
2 0.275911 7.507918
|
|||
|
3 0.659258 17.939312
|
|||
|
|
|||
|
Converged root to diff. 0.000016 for root 3 in 5 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -195.422513794597705
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9939 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8372 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3674 % / 0.7954 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2195
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.699092 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.699092 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.031890 |
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.028203 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.035349 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.028203 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.035349 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.031890 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9918
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198834
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021567
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5079 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7322 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2821 % / 0.9857 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8247
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.700414 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.700414 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.023886 |
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.038682 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.035609 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.038682 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.035609 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.023886 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198728
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022519
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9393 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0245 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0361 % / 99.9394 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0157
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.010822 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.010822 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.686207 |
|
|||
|
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | 0.686207 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9706
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003132
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199975
|
|||
|
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= 0.275911
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.256121 6.969413
|
|||
|
2 0.275101 7.485868
|
|||
|
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= 0.275101
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.256118 6.969332
|
|||
|
2 0.275098 7.485788
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -195.806673734084654
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9693 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8885 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3486 % / 0.7629 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4323
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.699275 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.699275 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.030562 |
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.027109 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.034260 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.027109 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.034260 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.030562 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9918
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198885
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021086
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4858 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7879 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2695 % / 0.9426 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0278
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.700615 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.700615 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.022785 |
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.037290 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.034482 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.037290 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.034482 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.022785 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198784
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022019
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.256118
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.256088 6.968521
|
|||
|
|
|||
|
Converged root to diff. 0.000030 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -195.825682945409710
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9685 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8905 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3479 % / 0.7616 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4410
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.699283 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.699283 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.030516 |
|
|||
|
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.027070 |
|
|||
|
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.034220 |
|
|||
|
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.027070 |
|
|||
|
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.034220 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.030516 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9918
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198887
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021066
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.949735
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2860362600 7.7834425681
|
|||
|
2 0.4247481153 11.5579841584
|
|||
|
3 0.6334813306 17.2379038779
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -195.795735141009089
|
|||
|
@@ 6 2 -195.657023285659932
|
|||
|
@@ 6 3 -195.448290070341443
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7834 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4217 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5783 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5653
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.956597 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.048593 |
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.114374 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.088886 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9687
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195368
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042794
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5580 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4481 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5519 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1245
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | 0.951427 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.061289 |
|
|||
|
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.070262 |
|
|||
|
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.123927 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.099368 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9691
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194369
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047125
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.2379 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7748 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.2252 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0884
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | 0.083670 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.370972 |
|
|||
|
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.336644 |
|
|||
|
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | 0.826834 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9704
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017604
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199224
|
|||
|
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= 0.633481
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.285448 7.767423
|
|||
|
2 0.424497 11.551159
|
|||
|
3 0.669184 18.209428
|
|||
|
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= 0.669184
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.285506 7.769001
|
|||
|
2 0.424529 11.552016
|
|||
|
3 0.665716 18.115046
|
|||
|
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= 0.665716
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.285498 7.768796
|
|||
|
2 0.424523 11.551851
|
|||
|
3 0.666054 18.124255
|
|||
|
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= 0.666054
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.285499 7.768817
|
|||
|
2 0.424523 11.551870
|
|||
|
3 0.666023 18.123404
|
|||
|
|
|||
|
Converged root to diff. 0.000031 for root 3 in 5 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -195.415748545144623
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7688 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6195 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3805 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6721
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.957359 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.045203 |
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.111409 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.085655 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9687
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195570
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041859
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5519 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8227 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1773 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2796
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | 0.952960 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.055056 |
|
|||
|
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.060603 |
|
|||
|
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.120557 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.096092 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9688
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194754
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045507
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1234 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4063 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5937 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0639
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | 0.058290 |
|
|||
|
| 1 6 | 3 1 | 84 | | -0.013866 |
|
|||
|
| 1 6 | 4 1 | 85 | | -0.014910 |
|
|||
|
| 4 7 | 1 1 | 109 | | 0.013866 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.428365 |
|
|||
|
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.260264 |
|
|||
|
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | 0.822197 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9650
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012749
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199593
|
|||
|
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= 0.424523
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.285158 7.759536
|
|||
|
2 0.424320 11.546343
|
|||
|
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= 0.424320
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.285157 7.759526
|
|||
|
2 0.424320 11.546332
|
|||
|
|
|||
|
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 -195.657451495750507
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7595 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7470 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2530 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7447
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.957857 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.043216 |
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.109363 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.083505 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9687
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195701
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041246
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5463 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0394 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9606 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3771
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | 0.953848 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.051530 |
|
|||
|
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.055478 |
|
|||
|
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.118244 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.093826 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9687
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194976
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044545
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.285157
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.284996 7.755125
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.284996
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.284995 7.755118
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -195.796776052420057
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7551 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8072 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1928 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7802
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.958119 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.042276 |
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.108391 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.082488 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9687
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195762
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040953
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.908790
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2688754379 7.3164728445
|
|||
|
2 0.4218070424 11.4779534930
|
|||
|
3 0.6272215405 17.0675663224
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -195.812895963109355
|
|||
|
@@ 6 2 -195.659964358587303
|
|||
|
@@ 6 3 -195.454549860514760
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3165 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6964 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3285 % / 0.9751 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7011
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.974752 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.052211 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.036325 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.045194 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198692
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022835
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4780 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1745 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5210 % / 1.3045 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3335
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | 0.972392 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.029986 |
|
|||
|
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.035845 |
|
|||
|
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.057592 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.041538 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.050813 |
|
|||
|
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.038198 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9782
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198166
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027022
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0676 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4569 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 73.9805 % / 25.5626 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0678
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | 0.048984 |
|
|||
|
| 1 6 | 3 1 | 84 | | -0.030133 |
|
|||
|
| 4 7 | 1 1 | 109 | | 0.030133 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.402821 |
|
|||
|
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.845962 |
|
|||
|
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | -0.245443 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9708
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013519
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199543
|
|||
|
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= 0.627222
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.268232 7.298964
|
|||
|
2 0.421499 11.469561
|
|||
|
3 0.655936 17.848929
|
|||
|
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= 0.655936
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.268289 7.300528
|
|||
|
2 0.421531 11.470442
|
|||
|
3 0.653424 17.780573
|
|||
|
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= 0.653424
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.268279 7.300243
|
|||
|
2 0.421519 11.470118
|
|||
|
3 0.653646 17.786623
|
|||
|
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= 0.653646
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.268280 7.300269
|
|||
|
2 0.421520 11.470147
|
|||
|
3 0.653627 17.786089
|
|||
|
|
|||
|
Converged root to diff. 0.000020 for root 3 in 5 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -195.428144653979217
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3003 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7463 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3160 % / 0.9377 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8750
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.974920 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.050807 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.034919 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.043891 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198742
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022394
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4701 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3102 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4686 % / 1.2212 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6276
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | 0.972891 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.027091 |
|
|||
|
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.031760 |
|
|||
|
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.056160 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.040196 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.049323 |
|
|||
|
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.032935 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9780
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198303
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025998
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.7861 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7722 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 6.0510 % / 93.1768 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0882
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | -0.062101 |
|
|||
|
| 1 6 | 2 1 | 83 | | 0.057296 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.228078 |
|
|||
|
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.468417 |
|
|||
|
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.239147 |
|
|||
|
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.765796 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9603
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017575
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199226
|
|||
|
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= 0.421520
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.267867 7.289021
|
|||
|
2 0.421277 11.463532
|
|||
|
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= 0.421277
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.267866 7.288998
|
|||
|
2 0.421276 11.463505
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -195.660495334987615
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2890 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7815 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3072 % / 0.9113 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0039
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.975043 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.049781 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.033918 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.042921 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198778
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022077
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4635 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3939 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4386 % / 1.1675 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8271
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | 0.973200 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.029249 |
|
|||
|
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.055094 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.039174 |
|
|||
|
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.048224 |
|
|||
|
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.029904 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198387
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025346
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.267866
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.267639 7.282820
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.267639
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.267638 7.282800
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -195.814133417744728
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2828 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8008 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3024 % / 0.8969 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0767
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.975131 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.049211 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.033368 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.042394 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198797
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021902
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.949735
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2860362600 7.7834425681
|
|||
|
2 0.4247481153 11.5579841585
|
|||
|
3 0.6334813306 17.2379038769
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -195.795735141008521
|
|||
|
@@ 7 2 -195.657023285659108
|
|||
|
@@ 7 3 -195.448290070377510
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7834 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4217 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5783 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5653
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.956597 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.048593 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.114374 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.088886 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9687
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195368
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042794
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5580 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4481 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5519 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1245
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | 0.951427 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.070262 |
|
|||
|
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.061289 |
|
|||
|
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.099368 |
|
|||
|
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.123927 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9691
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194369
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047125
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.2379 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7748 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.2252 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0884
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | 0.083670 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.336644 |
|
|||
|
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.370972 |
|
|||
|
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | 0.826834 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9704
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017604
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199224
|
|||
|
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= 0.633481
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.285448 7.767423
|
|||
|
2 0.424497 11.551159
|
|||
|
3 0.669184 18.209428
|
|||
|
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= 0.669184
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.285506 7.769001
|
|||
|
2 0.424529 11.552016
|
|||
|
3 0.665716 18.115046
|
|||
|
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= 0.665716
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.285498 7.768796
|
|||
|
2 0.424523 11.551851
|
|||
|
3 0.666054 18.124255
|
|||
|
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= 0.666054
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.285499 7.768817
|
|||
|
2 0.424523 11.551870
|
|||
|
3 0.666023 18.123404
|
|||
|
|
|||
|
Converged root to diff. 0.000031 for root 3 in 5 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -195.415748545144567
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7688 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6195 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3805 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6721
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.957359 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.045203 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.111409 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.085655 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9687
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195570
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041859
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5519 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8227 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1773 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2796
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | 0.952960 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.060603 |
|
|||
|
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.055056 |
|
|||
|
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.096092 |
|
|||
|
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.120557 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9688
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194754
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045507
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1234 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4063 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5937 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0639
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | 0.058290 |
|
|||
|
| 1 7 | 3 1 | 92 | | 0.013866 |
|
|||
|
| 1 7 | 4 1 | 93 | | -0.014910 |
|
|||
|
| 4 6 | 1 1 | 82 | | 0.013866 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.260264 |
|
|||
|
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.428365 |
|
|||
|
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | 0.822197 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9650
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012749
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199593
|
|||
|
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= 0.424523
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.285158 7.759536
|
|||
|
2 0.424320 11.546343
|
|||
|
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= 0.424320
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.285157 7.759526
|
|||
|
2 0.424320 11.546332
|
|||
|
|
|||
|
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 -195.657451495750507
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7595 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7470 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2530 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7447
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.957857 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.043216 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.109363 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.083505 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9687
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195701
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041246
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5463 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0394 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9606 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3771
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | 0.953848 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.055478 |
|
|||
|
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.051530 |
|
|||
|
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.093826 |
|
|||
|
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.118244 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9687
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194976
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044545
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.285157
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.284996 7.755125
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.284996
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.284995 7.755118
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -195.796776052420086
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7551 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8072 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1928 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7802
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.958119 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.042276 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.108391 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.082488 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9687
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195762
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040953
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.908790
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2688754366 7.3164728101
|
|||
|
2 0.4218070424 11.4779534936
|
|||
|
3 0.6272215580 17.0675667982
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -195.812895964376196
|
|||
|
@@ 7 2 -195.659964358566583
|
|||
|
@@ 7 3 -195.454549843028360
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3165 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6964 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3285 % / 0.9751 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7011
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.974752 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.036325 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.052211 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.045194 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198692
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022835
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4780 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1745 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5210 % / 1.3045 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3335
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | 0.972392 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.038198 |
|
|||
|
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.035845 |
|
|||
|
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.029986 |
|
|||
|
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.041538 |
|
|||
|
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.050813 |
|
|||
|
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.057592 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9782
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198166
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027022
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0676 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4570 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 73.9809 % / 25.5621 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0678
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | 0.048985 |
|
|||
|
| 1 7 | 3 1 | 92 | | 0.030120 |
|
|||
|
| 4 6 | 1 1 | 82 | | 0.030146 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | -0.845965 |
|
|||
|
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.403096 |
|
|||
|
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | -0.245161 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9708
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013520
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199543
|
|||
|
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= 0.627222
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.268232 7.298964
|
|||
|
2 0.421499 11.469561
|
|||
|
3 0.655936 17.848929
|
|||
|
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= 0.655936
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.268290 7.300529
|
|||
|
2 0.421531 11.470443
|
|||
|
3 0.653424 17.780572
|
|||
|
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= 0.653424
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.268279 7.300241
|
|||
|
2 0.421519 11.470118
|
|||
|
3 0.653646 17.786621
|
|||
|
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= 0.653646
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.268280 7.300267
|
|||
|
2 0.421520 11.470147
|
|||
|
3 0.653627 17.786086
|
|||
|
|
|||
|
Converged root to diff. 0.000020 for root 3 in 5 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -195.428144741101420
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3003 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7463 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3160 % / 0.9377 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8750
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.974920 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.034919 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.050807 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.043892 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198742
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022394
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4701 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3102 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4686 % / 1.2212 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6275
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | 0.972891 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.032936 |
|
|||
|
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.031760 |
|
|||
|
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.027091 |
|
|||
|
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.040195 |
|
|||
|
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.049323 |
|
|||
|
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.056160 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9780
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198303
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025998
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.7861 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7723 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 6.0528 % / 93.1749 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0882
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | -0.062107 |
|
|||
|
| 1 7 | 2 1 | 91 | | 0.057302 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | -0.239187 |
|
|||
|
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.468425 |
|
|||
|
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.228082 |
|
|||
|
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.765798 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9603
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017576
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199226
|
|||
|
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= 0.421520
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.267867 7.289021
|
|||
|
2 0.421277 11.463532
|
|||
|
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= 0.421277
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.267866 7.288998
|
|||
|
2 0.421276 11.463505
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -195.660495334972637
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2890 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7815 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3072 % / 0.9113 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0039
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.975043 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.033918 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.049781 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.042921 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198778
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022077
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4635 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3939 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4386 % / 1.1675 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8271
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | 0.973200 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.029904 |
|
|||
|
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.029249 |
|
|||
|
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.039174 |
|
|||
|
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.048224 |
|
|||
|
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.055094 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198387
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025346
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.267866
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.267639 7.282820
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.267639
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.267638 7.282800
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -195.814133418655842
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2828 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8008 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3024 % / 0.8969 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0767
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.975131 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.033368 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.049211 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.042394 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198797
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021902
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 50936
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.948345
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2847999109 7.7497997989
|
|||
|
2 0.2906405834 7.9087325825
|
|||
|
3 0.6084951445 16.5579951675
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -195.796971490063498
|
|||
|
@@ 8 2 -195.791130817557047
|
|||
|
@@ 8 3 -195.473276256457183
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7498 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3716 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6284 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5394
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.688987 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.688987 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.084506 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.073449 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.084506 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.073449 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195317
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043027
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9087 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5973 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4027 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6597
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.689721 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.689721 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.085228 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.070449 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.085228 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.070449 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9879
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195548
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041965
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5580 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1335 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8665 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0366
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.025565 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.025565 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.691371 |
|
|||
|
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | 0.691371 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9784
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007308
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199866
|
|||
|
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= 0.608495
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.283977 7.727396
|
|||
|
2 0.289785 7.885441
|
|||
|
3 0.646672 17.596830
|
|||
|
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= 0.646672
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.284057 7.729571
|
|||
|
2 0.289867 7.887687
|
|||
|
3 0.642983 17.496466
|
|||
|
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= 0.642983
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.284047 7.729314
|
|||
|
2 0.289857 7.887417
|
|||
|
3 0.643345 17.506306
|
|||
|
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= 0.643345
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.284048 7.729339
|
|||
|
2 0.289858 7.887444
|
|||
|
3 0.643310 17.505344
|
|||
|
|
|||
|
Converged root to diff. 0.000035 for root 3 in 5 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -195.438461832370393
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7293 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5682 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4318 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6437
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.689697 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.689697 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.081857 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.070852 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.081857 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.070852 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195518
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042104
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8874 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7885 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2115 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7691
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.690411 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.690411 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.082542 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.067790 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.082542 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.067790 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9880
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195743
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041044
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.5053 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0982 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9018 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0313
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.021858 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.021858 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.689460 |
|
|||
|
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | 0.689460 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006266
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199902
|
|||
|
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= 0.289858
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.283431 7.712539
|
|||
|
2 0.289214 7.869914
|
|||
|
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= 0.289214
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.283429 7.712505
|
|||
|
2 0.289213 7.869878
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -195.792558700495931
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7125 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7350 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2650 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7378
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.690300 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.690300 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.079571 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.068617 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.079571 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.068617 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9875
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195689
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041304
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8699 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9503 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0497 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8675
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.690997 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.690997 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.080218 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.065521 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.080218 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.065521 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195908
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040248
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.283429
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.283421 7.712289
|
|||
|
|
|||
|
Converged root to diff. 0.000008 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -195.798349991882134
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7123 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7373 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2627 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7391
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.690309 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.690309 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.079544 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.068591 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.079544 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.068591 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9875
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195691
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041293
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101788
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.895704
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2766001840 7.5266738799
|
|||
|
2 0.2922511291 7.9525577603
|
|||
|
3 0.6006577899 16.3447299010
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -195.805171216959792
|
|||
|
@@ 8 2 -195.789520271858549
|
|||
|
@@ 8 3 -195.481113611032754
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5267 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6857 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2929 % / 1.0214 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6651
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.700248 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.700248 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.024818 |
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.040096 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.024818 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.036259 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.040096 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.036259 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198681
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022929
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9526 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5643 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3240 % / 1.1118 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2855
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.700410 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.700410 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.024712 |
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.040094 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.024712 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.037663 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.040094 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.037663 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9942
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198559
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023965
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3447 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1748 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 98.2999 % / 1.5253 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0418
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.029365 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.029365 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.968684 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9696
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008362
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199825
|
|||
|
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= 0.600658
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.275768 7.504039
|
|||
|
2 0.291550 7.933469
|
|||
|
3 0.630893 17.167482
|
|||
|
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= 0.630893
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.275845 7.506114
|
|||
|
2 0.291612 7.935178
|
|||
|
3 0.628166 17.093258
|
|||
|
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= 0.628166
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.275832 7.505762
|
|||
|
2 0.291600 7.934833
|
|||
|
3 0.628415 17.100032
|
|||
|
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= 0.628415
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.275833 7.505794
|
|||
|
2 0.291601 7.934865
|
|||
|
3 0.628392 17.099414
|
|||
|
|
|||
|
Converged root to diff. 0.000023 for root 3 in 5 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -195.453379475546143
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5058 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7374 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2809 % / 0.9817 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8431
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.700433 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.700433 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.023782 |
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.038964 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.023782 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.035094 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.038964 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.035094 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198733
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022473
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9349 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6247 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3092 % / 1.0661 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4683
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.700625 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.700625 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.023684 |
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.038924 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.023684 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.036522 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.038924 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.036522 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9943
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198620
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023455
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0994 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1357 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 98.2305 % / 1.6339 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0369
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.025847 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.025847 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.966210 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9669
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007367
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199864
|
|||
|
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= 0.291601
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.275129 7.486635
|
|||
|
2 0.291007 7.918714
|
|||
|
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= 0.291007
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.275127 7.486575
|
|||
|
2 0.291005 7.918655
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -195.790766165492073
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4866 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7860 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2699 % / 0.9441 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0206
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.700608 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.700608 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.022822 |
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.037875 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.022822 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.033985 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.037875 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.033985 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198782
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022036
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9187 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6808 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2959 % / 1.0233 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6488
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.700826 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.700826 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.037800 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.035413 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.037800 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.035413 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9938
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198676
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022972
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.275127
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.275105 7.485978
|
|||
|
|
|||
|
Converged root to diff. 0.000022 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -195.806666777581228
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4860 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7879 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2694 % / 0.9427 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0276
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.700615 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.700615 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.022789 |
|
|||
|
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.037838 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.022789 |
|
|||
|
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.033947 |
|
|||
|
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.037838 |
|
|||
|
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.033947 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198784
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022019
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -195.5373604893
|
|||
|
Total MP2 energy: -196.0713880864
|
|||
|
Total CC2 energy: -196.0732816292
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.5894572 | 16.03995 | 129370.906 | 97.81 |
|
|||
|
| ^1Ag | 2 | 0.6984488 | 19.00576 | 153291.782 | 96.34 |
|
|||
|
| ^1Ag | 3 | 1.1912148 | 32.41460 | 261441.421 | 81.53 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.5484056 | 14.92288 | 120361.112 | 99.32 |
|
|||
|
| ^3Ag | 2 | 0.5700852 | 15.51281 | 125119.236 | 99.21 |
|
|||
|
| ^3Ag | 3 | 1.1296120 | 30.73830 | 247921.164 | 98.63 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.2742243 | 7.46202 | 60185.276 | 95.98 |
|
|||
|
| ^1B3u | 2 | 0.9223264 | 25.09778 | 202427.251 | 95.94 |
|
|||
|
| ^1B3u | 3 | 1.1911122 | 32.41181 | 261418.912 | 94.86 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.2619942 | 7.12922 | 57501.072 | 98.72 |
|
|||
|
| ^3B3u | 2 | 0.9005839 | 24.50613 | 197655.309 | 98.79 |
|
|||
|
| ^3B3u | 3 | 1.1803234 | 32.11823 | 259051.040 | 98.31 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.2742239 | 7.46201 | 60185.197 | 95.98 |
|
|||
|
| ^1B2u | 2 | 0.9223267 | 25.09779 | 202427.307 | 95.94 |
|
|||
|
| ^1B2u | 3 | 1.1911130 | 32.41183 | 261419.090 | 94.86 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.2619940 | 7.12922 | 57501.032 | 98.72 |
|
|||
|
| ^3B2u | 2 | 0.9005842 | 24.50614 | 197655.376 | 98.79 |
|
|||
|
| ^3B2u | 3 | 1.1803210 | 32.11817 | 259050.516 | 98.30 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.5869385 | 15.97141 | 128818.104 | 97.34 |
|
|||
|
| ^1B1g | 2 | 0.5894568 | 16.03994 | 129370.812 | 96.94 |
|
|||
|
| ^1B1g | 3 | 1.2223612 | 33.26214 | 268277.263 | 0.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.5700859 | 15.51283 | 125119.400 | 99.21 |
|
|||
|
| ^3B1g | 2 | 0.5863445 | 15.95524 | 128687.734 | 99.08 |
|
|||
|
| ^3B1g | 3 | 1.2223595 | 33.26209 | 268276.891 | 0.19 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.2783575 | 7.57449 | 61092.401 | 96.83 |
|
|||
|
| ^1B1u | 2 | 0.2992437 | 8.14284 | 65676.409 | 96.43 |
|
|||
|
| ^1B1u | 3 | 1.1662069 | 31.73410 | 255952.826 | 93.43 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.2506545 | 6.82066 | 55012.302 | 99.09 |
|
|||
|
| ^3B1u | 2 | 0.2693240 | 7.32868 | 59109.786 | 99.01 |
|
|||
|
| ^3B1u | 3 | 1.1263446 | 30.64940 | 247204.068 | 98.52 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.2808522 | 7.64238 | 61639.941 | 96.87 |
|
|||
|
| ^1B2g | 2 | 0.4181275 | 11.37783 | 91768.375 | 96.44 |
|
|||
|
| ^1B2g | 3 | 0.9627342 | 26.19733 | 211295.736 | 98.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.2633352 | 7.16572 | 57795.402 | 99.04 |
|
|||
|
| ^3B2g | 2 | 0.4148676 | 11.28912 | 91052.903 | 98.81 |
|
|||
|
| ^3B2g | 3 | 0.9426069 | 25.64964 | 206878.309 | 99.41 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.2808522 | 7.64238 | 61639.939 | 96.87 |
|
|||
|
| ^1B3g | 2 | 0.4181274 | 11.37783 | 91768.359 | 96.44 |
|
|||
|
| ^1B3g | 3 | 0.9627341 | 26.19733 | 211295.713 | 98.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.2633352 | 7.16571 | 57795.389 | 99.04 |
|
|||
|
| ^3B3g | 2 | 0.4148681 | 11.28913 | 91053.020 | 98.81 |
|
|||
|
| ^3B3g | 3 | 0.9426089 | 25.64969 | 206878.739 | 99.41 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.2783574 | 7.57449 | 61092.386 | 96.83 |
|
|||
|
| ^1Au | 2 | 0.2838198 | 7.72313 | 62291.249 | 96.97 |
|
|||
|
| ^1Au | 3 | 1.2891625 | 35.07990 | 282938.468 | 0.12 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.2693240 | 7.32868 | 59109.779 | 99.01 |
|
|||
|
| ^3Au | 2 | 0.2851930 | 7.76050 | 62592.638 | 98.93 |
|
|||
|
| ^3Au | 3 | 1.2891149 | 35.07860 | 282928.006 | 0.29 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -195.4838244044
|
|||
|
2 ^1Ag -195.3748328739
|
|||
|
3 ^1Ag -194.8820668541
|
|||
|
1 ^3Ag -195.5248760463
|
|||
|
2 ^3Ag -195.5031964360
|
|||
|
3 ^3Ag -194.9436696781
|
|||
|
1 ^1B3u -195.7990573308
|
|||
|
2 ^1B3u -195.1509551989
|
|||
|
3 ^1B3u -194.8821694146
|
|||
|
1 ^3B3u -195.8112874656
|
|||
|
2 ^3B3u -195.1726977697
|
|||
|
3 ^3B3u -194.8929582304
|
|||
|
1 ^1B2u -195.7990576937
|
|||
|
2 ^1B2u -195.1509549473
|
|||
|
3 ^1B2u -194.8821686036
|
|||
|
1 ^3B2u -195.8112876474
|
|||
|
2 ^3B2u -195.1726974613
|
|||
|
3 ^3B2u -194.8929606186
|
|||
|
1 ^1B1g -195.4863431564
|
|||
|
2 ^1B1g -195.4838248345
|
|||
|
3 ^1B1g -194.8509204669
|
|||
|
1 ^3B1g -195.5031956891
|
|||
|
2 ^3B1g -195.4869371644
|
|||
|
3 ^3B1g -194.8509221622
|
|||
|
1 ^1B1u -195.7949241655
|
|||
|
2 ^1B1u -195.7740378885
|
|||
|
3 ^1B1u -194.9070747327
|
|||
|
1 ^3B1u -195.8226271362
|
|||
|
2 ^3B1u -195.8039576239
|
|||
|
3 ^3B1u -194.9469370084
|
|||
|
1 ^1B2g -195.7924293883
|
|||
|
2 ^1B2g -195.6551541413
|
|||
|
3 ^1B2g -195.1105474096
|
|||
|
1 ^3B2g -195.8099463976
|
|||
|
2 ^3B2g -195.6584140732
|
|||
|
3 ^3B2g -195.1306746894
|
|||
|
1 ^1B3g -195.7924294005
|
|||
|
2 ^1B3g -195.6551542149
|
|||
|
3 ^1B3g -195.1105475150
|
|||
|
1 ^3B3g -195.8099464564
|
|||
|
2 ^3B3g -195.6584135419
|
|||
|
3 ^3B3g -195.1306727281
|
|||
|
1 ^1Au -195.7949242343
|
|||
|
2 ^1Au -195.7894618108
|
|||
|
3 ^1Au -194.7841191034
|
|||
|
1 ^3Au -195.8039576580
|
|||
|
2 ^3Au -195.7880885830
|
|||
|
3 ^3Au -194.7841667683
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -195.5373604893
|
|||
|
Total RSTAR energy: -196.0732816292
|
|||
|
Total CCSD energy: -196.0695033304
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.5887405 | 16.02044 | 129213.610 | 97.55 |
|
|||
|
| ^1Ag | 2 | 0.7134526 | 19.41403 | 156584.744 | 96.78 |
|
|||
|
| ^1Ag | 3 | 0.8490362 | 23.10345 | 186341.897 | 0.09 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.5473004 | 14.89280 | 120118.542 | 99.35 |
|
|||
|
| ^3Ag | 2 | 0.5695647 | 15.49864 | 125005.004 | 99.20 |
|
|||
|
| ^3Ag | 3 | 0.9117272 | 24.80936 | 200100.985 | 0.32 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.2843224 | 7.73681 | 62401.549 | 96.42 |
|
|||
|
| ^1B3u | 2 | 0.8755999 | 23.82629 | 192171.965 | 0.03 |
|
|||
|
| ^1B3u | 3 | 0.9234980 | 25.12966 | 202684.378 | 87.17 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.2707500 | 7.36748 | 59422.751 | 98.94 |
|
|||
|
| ^3B3u | 2 | 0.8361994 | 22.75414 | 183524.547 | 0.08 |
|
|||
|
| ^3B3u | 3 | 0.8735416 | 23.77028 | 191720.223 | 9.25 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.2843224 | 7.73681 | 62401.549 | 96.42 |
|
|||
|
| ^1B2u | 2 | 0.8755999 | 23.82629 | 192171.965 | 0.03 |
|
|||
|
| ^1B2u | 3 | 0.9234980 | 25.12966 | 202684.378 | 87.17 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.2707500 | 7.36748 | 59422.751 | 98.94 |
|
|||
|
| ^3B2u | 2 | 0.8361994 | 22.75414 | 183524.547 | 0.08 |
|
|||
|
| ^3B2u | 3 | 0.8735416 | 23.77028 | 191720.223 | 9.25 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.5866859 | 15.96454 | 128762.672 | 97.02 |
|
|||
|
| ^1B1g | 2 | 0.5887407 | 16.02045 | 129213.637 | 96.50 |
|
|||
|
| ^1B1g | 3 | 0.8490370 | 23.10347 | 186342.085 | 0.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.5695647 | 15.49864 | 125005.006 | 99.20 |
|
|||
|
| ^3B1g | 2 | 0.5856919 | 15.93749 | 128544.503 | 99.04 |
|
|||
|
| ^3B1g | 3 | 0.8102636 | 22.04839 | 177832.296 | 0.14 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.2822523 | 7.68048 | 61947.229 | 96.82 |
|
|||
|
| ^1B1u | 2 | 0.3048572 | 8.29559 | 66908.426 | 96.57 |
|
|||
|
| ^1B1u | 3 | 0.9725131 | 26.46343 | 213441.959 | 0.56 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.2532609 | 6.89158 | 55584.343 | 99.18 |
|
|||
|
| ^3B1u | 2 | 0.2729402 | 7.42708 | 59903.439 | 99.11 |
|
|||
|
| ^3B1u | 3 | 0.9351403 | 25.44646 | 205239.573 | 1.07 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.2848000 | 7.74980 | 62506.378 | 96.89 |
|
|||
|
| ^1B2g | 2 | 0.4244839 | 11.55079 | 93163.448 | 96.62 |
|
|||
|
| ^1B2g | 3 | 0.9497353 | 25.84361 | 208442.793 | 35.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.2663634 | 7.24812 | 58460.006 | 99.11 |
|
|||
|
| ^3B2g | 2 | 0.4207030 | 11.44791 | 92333.625 | 98.96 |
|
|||
|
| ^3B2g | 3 | 0.9087901 | 24.72944 | 199456.363 | 1.63 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.2848000 | 7.74980 | 62506.378 | 96.89 |
|
|||
|
| ^1B3g | 2 | 0.4244839 | 11.55079 | 93163.448 | 96.62 |
|
|||
|
| ^1B3g | 3 | 0.9497353 | 25.84361 | 208442.793 | 35.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.2663634 | 7.24812 | 58460.006 | 99.11 |
|
|||
|
| ^3B3g | 2 | 0.4207030 | 11.44791 | 92333.625 | 98.96 |
|
|||
|
| ^3B3g | 3 | 0.9087901 | 24.72944 | 199456.363 | 1.63 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.2822523 | 7.68048 | 61947.213 | 96.82 |
|
|||
|
| ^1Au | 2 | 0.2878105 | 7.83172 | 63167.098 | 97.00 |
|
|||
|
| ^1Au | 3 | 0.9483449 | 25.80578 | 208137.635 | 0.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.2729402 | 7.42708 | 59903.439 | 99.11 |
|
|||
|
| ^3Au | 2 | 0.2895260 | 7.87840 | 63543.619 | 99.04 |
|
|||
|
| ^3Au | 3 | 0.8957038 | 24.37334 | 196584.252 | 0.02 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -195.4807627964
|
|||
|
2 ^1Ag -195.3560507352
|
|||
|
3 ^1Ag -195.2204671698
|
|||
|
1 ^3Ag -195.5222029760
|
|||
|
2 ^3Ag -195.4999386164
|
|||
|
3 ^3Ag -195.1577761485
|
|||
|
1 ^1B3u -195.7851809486
|
|||
|
2 ^1B3u -195.1939034242
|
|||
|
3 ^1B3u -195.1460053468
|
|||
|
1 ^3B3u -195.7987533537
|
|||
|
2 ^3B3u -195.2333039573
|
|||
|
3 ^3B3u -195.1959617132
|
|||
|
1 ^1B2u -195.7851809487
|
|||
|
2 ^1B2u -195.1939034238
|
|||
|
3 ^1B2u -195.1460053466
|
|||
|
1 ^3B2u -195.7987533540
|
|||
|
2 ^3B2u -195.2333039573
|
|||
|
3 ^3B2u -195.1959617132
|
|||
|
1 ^1B1g -195.4828174213
|
|||
|
2 ^1B1g -195.4807626765
|
|||
|
3 ^1B1g -195.2204663100
|
|||
|
1 ^3B1g -195.4999386101
|
|||
|
2 ^3B1g -195.4838114764
|
|||
|
3 ^3B1g -195.2592397632
|
|||
|
1 ^1B1u -195.7872509857
|
|||
|
2 ^1B1u -195.7646461062
|
|||
|
3 ^1B1u -195.0969901975
|
|||
|
1 ^3B1u -195.8162424277
|
|||
|
2 ^3B1u -195.7965631750
|
|||
|
3 ^3B1u -195.1343630187
|
|||
|
1 ^1B2g -195.7847033126
|
|||
|
2 ^1B2g -195.6450194231
|
|||
|
3 ^1B2g -195.1197680755
|
|||
|
1 ^3B2g -195.8031399418
|
|||
|
2 ^3B2g -195.6488003761
|
|||
|
3 ^3B2g -195.1607132624
|
|||
|
1 ^1B3g -195.7847033127
|
|||
|
2 ^1B3g -195.6450194231
|
|||
|
3 ^1B3g -195.1197680752
|
|||
|
1 ^3B3g -195.8031399423
|
|||
|
2 ^3B3g -195.6488003778
|
|||
|
3 ^3B3g -195.1607132630
|
|||
|
1 ^1Au -195.7872510567
|
|||
|
2 ^1Au -195.7816928545
|
|||
|
3 ^1Au -195.1211584778
|
|||
|
1 ^3Au -195.7965631751
|
|||
|
2 ^3Au -195.7799772976
|
|||
|
3 ^3Au -195.1737995655
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -195.5373604893
|
|||
|
Total RSTAR energy: -196.0695033304
|
|||
|
Total CC3 energy: -196.0817714010
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.5871863 | 15.97815 | 128872.500 | 95.40 |
|
|||
|
| ^1Ag | 2 | 0.6238027 | 16.97453 | 136908.864 | 4.09 |
|
|||
|
| ^1Ag | 3 | 0.6437733 | 17.51796 | 141291.897 | 0.15 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.5494525 | 14.95136 | 120590.881 | 98.93 |
|
|||
|
| ^3Ag | 2 | 0.5701632 | 15.51493 | 125136.367 | 98.62 |
|
|||
|
| ^3Ag | 3 | 0.6553417 | 17.83276 | 143830.881 | 4.36 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.2845997 | 7.74435 | 62462.423 | 94.89 |
|
|||
|
| ^1B3u | 2 | 0.6243658 | 16.98986 | 137032.462 | 0.06 |
|
|||
|
| ^1B3u | 3 | 0.7456215 | 20.28939 | 163644.994 | 1.19 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.2722083 | 7.40716 | 59742.811 | 98.47 |
|
|||
|
| ^3B3u | 2 | 0.6042830 | 16.44338 | 132624.793 | 0.06 |
|
|||
|
| ^3B3u | 3 | 0.6394306 | 17.39979 | 140338.802 | 0.31 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.2845997 | 7.74435 | 62462.423 | 94.89 |
|
|||
|
| ^1B2u | 2 | 0.6243658 | 16.98986 | 137032.462 | 0.06 |
|
|||
|
| ^1B2u | 3 | 0.7456215 | 20.28939 | 163644.994 | 1.19 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.2722083 | 7.40716 | 59742.811 | 98.47 |
|
|||
|
| ^3B2u | 2 | 0.6042830 | 16.44338 | 132624.793 | 0.06 |
|
|||
|
| ^3B2u | 3 | 0.6394306 | 17.39979 | 140338.802 | 0.31 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.5866011 | 15.96223 | 128744.062 | 95.08 |
|
|||
|
| ^1B1g | 2 | 0.5871865 | 15.97816 | 128872.545 | 92.77 |
|
|||
|
| ^1B1g | 3 | 0.6238080 | 16.97468 | 136910.035 | 2.27 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.5701666 | 15.51502 | 125137.113 | 98.62 |
|
|||
|
| ^3B1g | 2 | 0.5769296 | 15.69905 | 126621.409 | 54.01 |
|
|||
|
| ^3B1g | 3 | 0.5876507 | 15.99079 | 128974.424 | 92.16 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.2834197 | 7.71224 | 62203.429 | 95.74 |
|
|||
|
| ^1B1u | 2 | 0.3052363 | 8.30590 | 66991.622 | 95.26 |
|
|||
|
| ^1B1u | 3 | 0.6929431 | 18.85594 | 152083.423 | 0.03 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.2560885 | 6.96852 | 56204.919 | 98.89 |
|
|||
|
| ^3B1u | 2 | 0.2750977 | 7.48579 | 60376.958 | 98.79 |
|
|||
|
| ^3B1u | 3 | 0.6592576 | 17.93931 | 144690.319 | 0.02 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.2849953 | 7.75512 | 62549.248 | 95.81 |
|
|||
|
| ^1B2g | 2 | 0.4243199 | 11.54633 | 93127.454 | 95.04 |
|
|||
|
| ^1B2g | 3 | 0.6660229 | 18.12340 | 146175.119 | 0.41 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.2676380 | 7.28280 | 58739.747 | 98.80 |
|
|||
|
| ^3B2g | 2 | 0.4212761 | 11.46350 | 92459.408 | 98.39 |
|
|||
|
| ^3B2g | 3 | 0.6536267 | 17.78609 | 143454.488 | 0.77 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.2849953 | 7.75512 | 62549.248 | 95.81 |
|
|||
|
| ^1B3g | 2 | 0.4243199 | 11.54633 | 93127.454 | 95.04 |
|
|||
|
| ^1B3g | 3 | 0.6660229 | 18.12340 | 146175.119 | 0.41 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.2676380 | 7.28280 | 58739.747 | 98.80 |
|
|||
|
| ^3B3g | 2 | 0.4212761 | 11.46350 | 92459.408 | 98.39 |
|
|||
|
| ^3B3g | 3 | 0.6536267 | 17.78609 | 143454.469 | 0.77 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.2834214 | 7.71229 | 62203.809 | 95.74 |
|
|||
|
| ^1Au | 2 | 0.2892127 | 7.86988 | 63474.850 | 95.95 |
|
|||
|
| ^1Au | 3 | 0.6433096 | 17.50534 | 141190.129 | 0.10 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.2751046 | 7.48598 | 60378.485 | 98.79 |
|
|||
|
| ^3Au | 2 | 0.2910052 | 7.91866 | 63868.266 | 98.68 |
|
|||
|
| ^3Au | 3 | 0.6283919 | 17.09941 | 137916.085 | 0.14 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -195.4945850824
|
|||
|
2 ^1Ag -195.4579687106
|
|||
|
3 ^1Ag -195.4379981424
|
|||
|
1 ^3Ag -195.5323189127
|
|||
|
2 ^3Ag -195.5116081558
|
|||
|
3 ^3Ag -195.4264296806
|
|||
|
1 ^1B3u -195.7971716606
|
|||
|
2 ^1B3u -195.4574055568
|
|||
|
3 ^1B3u -195.3361499395
|
|||
|
1 ^3B3u -195.8095631212
|
|||
|
2 ^3B3u -195.4774883775
|
|||
|
3 ^3B3u -195.4423407627
|
|||
|
1 ^1B2u -195.7971716606
|
|||
|
2 ^1B2u -195.4574055568
|
|||
|
3 ^1B2u -195.3361499395
|
|||
|
1 ^3B2u -195.8095631212
|
|||
|
2 ^3B2u -195.4774883775
|
|||
|
3 ^3B2u -195.4423407627
|
|||
|
1 ^1B1g -195.4951702852
|
|||
|
2 ^1B1g -195.4945848734
|
|||
|
3 ^1B1g -195.4579633765
|
|||
|
1 ^3B1g -195.5116047569
|
|||
|
2 ^3B1g -195.5048418049
|
|||
|
3 ^3B1g -195.4941206791
|
|||
|
1 ^1B1u -195.7983517230
|
|||
|
2 ^1B1u -195.7765351072
|
|||
|
3 ^1B1u -195.3888283331
|
|||
|
1 ^3B1u -195.8256829454
|
|||
|
2 ^3B1u -195.8066737341
|
|||
|
3 ^3B1u -195.4225137946
|
|||
|
1 ^1B2g -195.7967760524
|
|||
|
2 ^1B2g -195.6574514958
|
|||
|
3 ^1B2g -195.4157485451
|
|||
|
1 ^3B2g -195.8141334177
|
|||
|
2 ^3B2g -195.6604953350
|
|||
|
3 ^3B2g -195.4281446540
|
|||
|
1 ^1B3g -195.7967760524
|
|||
|
2 ^1B3g -195.6574514958
|
|||
|
3 ^1B3g -195.4157485451
|
|||
|
1 ^3B3g -195.8141334187
|
|||
|
2 ^3B3g -195.6604953350
|
|||
|
3 ^3B3g -195.4281447411
|
|||
|
1 ^1Au -195.7983499919
|
|||
|
2 ^1Au -195.7925587005
|
|||
|
3 ^1Au -195.4384618324
|
|||
|
1 ^3Au -195.8066667776
|
|||
|
2 ^3Au -195.7907661655
|
|||
|
3 ^3Au -195.4533794755
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 158018.100 39623.179
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 23 07:04:34 2020
|
|||
|
Host name : nazare089.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 43 hours 53 minutes 42 seconds
|
|||
|
Total wall time used in DALTON: 11 hours 0 minutes 24 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 23 07:04:34 2020
|
|||
|
Host name : nazare089.cluster
|