15746 lines
628 KiB
Plaintext
15746 lines
628 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 11:31:36 2019
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Host name : nazare020.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
|
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
|
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C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVTZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 1.400
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 9.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 0.70000000 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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|
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* Character table
|
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|
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| E C2z C2y C2x i Oxy Oxz Oyz
|
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-----+----------------------------------------
|
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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B2g | 1 -1 1 -1 1 -1 1 -1
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B3g | 1 -1 -1 1 1 -1 -1 1
|
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Au | 1 1 1 1 -1 -1 -1 -1
|
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|
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* Direct product table
|
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|
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
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B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
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B1u | B1u B2g B3g Au Ag B3u B2u B1g
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B2g | B2g B1u Au B3g B3u Ag B1g B2u
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B3g | B3g Au B1u B2g B2u B1g Ag B3u
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Au | Au B3g B2g B1u B1g B2u B3u Ag
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|
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|
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Isotopic Masses
|
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|
---------------
|
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|
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|
F _1 18.998403
|
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F _2 18.998403
|
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|
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Total mass: 37.996806 amu
|
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Natural abundance: 100.000 %
|
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|
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Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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|
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|
|
|||
|
Atoms and basis sets
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of atom types : 1
|
|||
|
Total number of atoms: 2
|
|||
|
|
|||
|
Basis set used is "cc-pVTZ" from the basis set library.
|
|||
|
|
|||
|
label atoms charge prim cont basis
|
|||
|
----------------------------------------------------------------------
|
|||
|
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 18.0000 94 70
|
|||
|
----------------------------------------------------------------------
|
|||
|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
|||
|
|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
|||
|
|
|||
|
|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.7000000000
|
|||
|
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7000000000
|
|||
|
|
|||
|
|
|||
|
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: 0.740848 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
|
|||
|
between atoms 2 and 1, "F _2" and "F _1".
|
|||
|
|
|||
|
Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 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 0.740848
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 5.213693 0.000000 1.000000 0.000000
|
|||
|
IC 5.213693 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 96933.02 MHz ( 3.233338 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 57.857142857143 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
|||
|
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 F s 1 + 2
|
|||
|
2 F s 3 + 4
|
|||
|
3 F s 5 + 6
|
|||
|
4 F s 7 + 8
|
|||
|
5 F pz 13 - 14
|
|||
|
6 F pz 19 - 20
|
|||
|
7 F pz 25 - 26
|
|||
|
8 F dxx 27 + 28
|
|||
|
9 F dyy 33 + 34
|
|||
|
10 F dzz 37 + 38
|
|||
|
11 F dxx 39 + 40
|
|||
|
12 F dyy 45 + 46
|
|||
|
13 F dzz 49 + 50
|
|||
|
14 F fxxz 55 - 56
|
|||
|
15 F fyyz 65 - 66
|
|||
|
16 F fzzz 69 - 70
|
|||
|
|
|||
|
|
|||
|
Symmetry B3u( 2)
|
|||
|
|
|||
|
17 F px 9 + 10
|
|||
|
18 F px 15 + 16
|
|||
|
19 F px 21 + 22
|
|||
|
20 F dxz 31 - 32
|
|||
|
21 F dxz 43 - 44
|
|||
|
22 F fxxx 51 + 52
|
|||
|
23 F fxyy 57 + 58
|
|||
|
24 F fxzz 61 + 62
|
|||
|
|
|||
|
|
|||
|
Symmetry B2u( 3)
|
|||
|
|
|||
|
25 F py 11 + 12
|
|||
|
26 F py 17 + 18
|
|||
|
27 F py 23 + 24
|
|||
|
28 F dyz 35 - 36
|
|||
|
29 F dyz 47 - 48
|
|||
|
30 F fxxy 53 + 54
|
|||
|
31 F fyyy 63 + 64
|
|||
|
32 F fyzz 67 + 68
|
|||
|
|
|||
|
|
|||
|
Symmetry B1g( 4)
|
|||
|
|
|||
|
33 F dxy 29 + 30
|
|||
|
34 F dxy 41 + 42
|
|||
|
35 F fxyz 59 - 60
|
|||
|
|
|||
|
|
|||
|
Symmetry B1u( 5)
|
|||
|
|
|||
|
36 F s 1 - 2
|
|||
|
37 F s 3 - 4
|
|||
|
38 F s 5 - 6
|
|||
|
39 F s 7 - 8
|
|||
|
40 F pz 13 + 14
|
|||
|
41 F pz 19 + 20
|
|||
|
42 F pz 25 + 26
|
|||
|
43 F dxx 27 - 28
|
|||
|
44 F dyy 33 - 34
|
|||
|
45 F dzz 37 - 38
|
|||
|
46 F dxx 39 - 40
|
|||
|
47 F dyy 45 - 46
|
|||
|
48 F dzz 49 - 50
|
|||
|
49 F fxxz 55 + 56
|
|||
|
50 F fyyz 65 + 66
|
|||
|
51 F fzzz 69 + 70
|
|||
|
|
|||
|
|
|||
|
Symmetry B2g( 6)
|
|||
|
|
|||
|
52 F px 9 - 10
|
|||
|
53 F px 15 - 16
|
|||
|
54 F px 21 - 22
|
|||
|
55 F dxz 31 + 32
|
|||
|
56 F dxz 43 + 44
|
|||
|
57 F fxxx 51 - 52
|
|||
|
58 F fxyy 57 - 58
|
|||
|
59 F fxzz 61 - 62
|
|||
|
|
|||
|
|
|||
|
Symmetry B3g( 7)
|
|||
|
|
|||
|
60 F py 11 - 12
|
|||
|
61 F py 17 - 18
|
|||
|
62 F py 23 - 24
|
|||
|
63 F dyz 35 + 36
|
|||
|
64 F dyz 47 + 48
|
|||
|
65 F fxxy 53 - 54
|
|||
|
66 F fyyy 63 - 64
|
|||
|
67 F fyzz 67 - 68
|
|||
|
|
|||
|
|
|||
|
Symmetry Au ( 8)
|
|||
|
|
|||
|
68 F dxy 29 - 30
|
|||
|
69 F dxy 41 - 42
|
|||
|
70 F fxyz 59 + 60
|
|||
|
|
|||
|
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
|||
|
|
|||
|
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| Starting in Integral Section (HERMIT) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***************************************************************************************
|
|||
|
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
|||
|
***************************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*************************************************************************
|
|||
|
****************** Output from HERMIT input processing ******************
|
|||
|
*************************************************************************
|
|||
|
|
|||
|
|
|||
|
Default print level: 1
|
|||
|
|
|||
|
* Nuclear model: Point charge
|
|||
|
|
|||
|
Calculation of one- and two-electron Hamiltonian integrals.
|
|||
|
|
|||
|
The following one-electron property integrals are calculated as requested:
|
|||
|
- overlap integrals
|
|||
|
- dipole length integrals
|
|||
|
- Geometrical derivatives of overlap integrals
|
|||
|
- Geometrical derivatives of one-electron Hamiltonian integrals
|
|||
|
|
|||
|
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
|
|||
|
|
|||
|
************************************************************************
|
|||
|
************************** Output from HERINT **************************
|
|||
|
************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Nuclear contribution to dipole moments
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
All dipole components are zero by symmetry
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
|
|||
|
HERMIT - Megabytes written: 4.644
|
|||
|
|
|||
|
Time used in TWOINT is 0.32 seconds
|
|||
|
Total CPU time used in HERMIT: 0.34 seconds
|
|||
|
Total wall time used in HERMIT: 0.09 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
|
|||
|
-26.496021 -2.263869 -0.629950
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 2
|
|||
|
-0.964625
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 3
|
|||
|
-0.964625
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 5
|
|||
|
-26.453360 -1.260442 -0.266759
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 6
|
|||
|
-0.495375
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 7
|
|||
|
-0.495375
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 11:31:36 2019
|
|||
|
Host name : nazare020.cluster
|
|||
|
|
|||
|
Title lines from ".mol" input file:
|
|||
|
N2/Scan
|
|||
|
Dalton Run w/o symmetry
|
|||
|
|
|||
|
Print level on unit LUPRI = 2 is 0
|
|||
|
Print level on unit LUW4 = 2 is 5
|
|||
|
|
|||
|
@ (Integral direct) CC calculation.
|
|||
|
|
|||
|
@ This is a combination run starting with
|
|||
|
@ a restricted, closed shell Hartree-Fock calculation
|
|||
|
|
|||
|
|
|||
|
Initial molecular orbitals are obtained according to
|
|||
|
".MOSTART EHT " input option
|
|||
|
|
|||
|
Wave function specification
|
|||
|
============================
|
|||
|
|
|||
|
For the specification of the Coupled Cluster: see later.
|
|||
|
|
|||
|
@ Wave function type --- CC ---
|
|||
|
@ Number of closed shell electrons 18
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 8 (point group: D2h)
|
|||
|
@ Reference state symmetry 1 (irrep name : Ag )
|
|||
|
|
|||
|
Orbital specifications
|
|||
|
======================
|
|||
|
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
|||
|
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
|||
|
--- | --- --- --- --- --- --- --- ---
|
|||
|
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
|
|||
|
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
|
|||
|
-Implicit frozen core calculation
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 18 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
@ 1 -196.022703702 6.38D+00 -1.96D+02 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.957551
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -197.050708791 1.64D+00 -1.03D+00 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.948418
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -197.136091161 5.29D-01 -8.54D-02 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.964917
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -197.144996146 7.72D-02 -8.90D-03 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.960131
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -197.145411017 1.19D-02 -4.15D-04 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.960681
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -197.145419098 1.52D-03 -8.08D-06 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.960594
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -197.145419243 2.84D-04 -1.45D-07 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.960603
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -197.145419246 1.14D-05 -2.94D-09 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.960600
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -197.145419246 4.73D-07 -5.40D-12 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -197.145419245628 4.73D-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 -26.41037282 -2.75412284 -1.08249383 0.69961346 0.78497848
|
|||
|
1.79210638 2.59288510 3.38018956 5.07728972 6.64204895
|
|||
|
7.74061893 8.64932889 9.53598903 13.10799922 14.75101348
|
|||
|
22.17241718
|
|||
|
|
|||
|
2 B3u -1.30389087 0.70125023 2.40019444 3.64711427 6.69111909
|
|||
|
7.16095709 8.69643278 9.90279385
|
|||
|
|
|||
|
3 B2u -1.30389087 0.70125023 2.40019444 3.64711427 6.69111909
|
|||
|
7.16095709 8.69643278 9.90279385
|
|||
|
|
|||
|
4 B1g 1.79210638 6.64204895 8.64932889
|
|||
|
|
|||
|
5 B1u -26.39796568 -1.23814211 0.58850532 1.41997305 1.94546815
|
|||
|
2.69941866 3.56064393 4.20910768 8.18973484 8.84443613
|
|||
|
9.14129227 9.67553704 10.72678770 17.90276265 22.62658663
|
|||
|
59.17663269
|
|||
|
|
|||
|
6 B2g -0.32144125 0.99903357 3.30768534 4.87431954 7.84958181
|
|||
|
8.13074212 9.84170507 12.93161583
|
|||
|
|
|||
|
7 B3g -0.32144125 0.99903357 3.30768534 4.87431954 7.84958181
|
|||
|
8.13074212 9.84170507 12.93161583
|
|||
|
|
|||
|
8 Au 2.69941866 8.84443613 9.67553704
|
|||
|
|
|||
|
E(LUMO) : 0.58850532 au (symmetry 5)
|
|||
|
- E(HOMO) : -0.32144125 au (symmetry 6)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.90994657 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.141 0.029
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -197.145419245628
|
|||
|
@ Nuclear repulsion: 57.857142857143
|
|||
|
@ Electronic energy: -255.002562102771
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000472699
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 11:31:36 2019
|
|||
|
Host name : nazare020.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 9Oct19 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (Ag )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :s 0.7024 -0.0428 0.0205 -0.0477 0.0315 -0.0000 -0.1691
|
|||
|
2 F :s -0.0105 0.5731 0.3233 0.1431 0.1023 -0.0000 -0.9238
|
|||
|
3 F :s 0.0072 -0.0086 -0.0170 0.4900 0.0617 0.0000 0.6649
|
|||
|
4 F :s 0.0005 -0.1395 0.1717 -1.8702 0.1632 -0.0000 -0.8435
|
|||
|
5 F :pz -0.0110 -0.4728 0.7128 0.1571 -0.1479 -0.0000 0.4427
|
|||
|
6 F :pz 0.0070 0.1225 -0.0871 0.1703 -0.5309 0.0000 -1.1148
|
|||
|
7 F :pz 0.0041 0.1425 -0.1305 0.0591 1.4628 0.0000 0.9041
|
|||
|
8 F :dxx 0.0006 -0.0052 0.0048 0.0471 -0.0081 0.0025 0.0771
|
|||
|
9 F :dyy 0.0006 -0.0052 0.0048 0.0471 -0.0081 -0.0025 0.0771
|
|||
|
10 F :dzz 0.0013 0.0191 -0.0172 0.0557 0.0286 0.0000 0.0764
|
|||
|
11 F :dxx 0.0019 -0.0124 0.0015 0.3516 0.0437 0.2933 0.6604
|
|||
|
12 F :dyy 0.0019 -0.0124 0.0015 0.3516 0.0437 -0.2933 0.6604
|
|||
|
13 F :dzz 0.0005 0.0068 -0.0202 0.3920 -0.0200 0.0000 -0.0190
|
|||
|
14 F :fxxz -0.0002 -0.0008 -0.0013 -0.0066 0.0383 -0.0047 0.0476
|
|||
|
15 F :fyyz -0.0002 -0.0008 -0.0013 -0.0066 0.0383 0.0047 0.0476
|
|||
|
16 F :fzzz 0.0001 -0.0075 0.0041 -0.0139 0.0473 0.0000 0.1019
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13
|
|||
|
1 F :s 0.5981 0.4241 -0.0000 0.4023 -0.0000 0.6419
|
|||
|
2 F :s 2.6442 1.6669 -0.0000 1.4350 -0.0000 1.9650
|
|||
|
3 F :s -0.6045 0.1838 0.0000 -0.7673 0.0000 -1.2047
|
|||
|
4 F :s 0.3078 -0.9294 0.0000 -0.1359 0.0000 0.0172
|
|||
|
5 F :pz 1.0659 -1.6875 0.0000 0.1484 -0.0000 -0.0200
|
|||
|
6 F :pz -1.8568 3.2680 -0.0000 1.5489 -0.0000 -3.4554
|
|||
|
7 F :pz 0.1706 0.5644 0.0000 -0.6646 -0.0000 0.2218
|
|||
|
8 F :dxx -0.0987 -0.0237 -0.1011 0.0839 -0.3940 -0.0675
|
|||
|
9 F :dyy -0.0987 -0.0237 0.1011 0.0839 0.3940 -0.0675
|
|||
|
10 F :dzz -0.0809 -0.0110 0.0000 -0.5042 0.0000 -0.3621
|
|||
|
11 F :dxx -0.4824 0.2140 0.1071 -0.3781 0.1571 -0.4861
|
|||
|
12 F :dyy -0.4824 0.2140 -0.1071 -0.3781 -0.1571 -0.4861
|
|||
|
13 F :dzz -0.8346 -0.7056 0.0000 0.1415 0.0000 0.0979
|
|||
|
14 F :fxxz 0.1190 -0.1608 0.2868 -0.2222 -0.0998 0.5685
|
|||
|
15 F :fyyz 0.1190 -0.1608 -0.2868 -0.2222 0.0998 0.5685
|
|||
|
16 F :fzzz 0.1647 -0.3124 0.0000 -0.3166 0.0000 0.5090
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B3u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :px 0.7157 -0.1444 0.0220 -2.3325 0.0000 0.6922 0.0706
|
|||
|
2 F :px -0.0392 -0.7493 0.5677 3.8064 0.0000 -0.4543 3.0766
|
|||
|
3 F :px -0.1349 0.7917 -0.1732 0.2332 -0.0000 -0.2145 -0.4004
|
|||
|
4 F :dxz -0.0271 0.0219 0.0159 0.0313 0.0000 0.5358 -0.1608
|
|||
|
5 F :dxz -0.0311 0.0274 0.6782 -0.0108 -0.0000 -0.3353 0.0603
|
|||
|
6 F :fxxx -0.0006 0.0562 -0.0277 -0.2796 -0.1344 0.0414 -0.5470
|
|||
|
7 F :fxyy -0.0006 0.0562 -0.0277 -0.2796 0.4033 0.0414 -0.5470
|
|||
|
8 F :fxzz 0.0092 0.0499 -0.0266 -0.3158 -0.0000 -0.2231 -0.4635
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :px 0.5835
|
|||
|
2 F :px -0.7086
|
|||
|
3 F :px -0.1743
|
|||
|
4 F :dxz -0.6355
|
|||
|
5 F :dxz 0.4378
|
|||
|
6 F :fxxx 0.2008
|
|||
|
7 F :fxyy 0.2008
|
|||
|
8 F :fxzz -0.3556
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :py 0.7157 -0.1444 0.0220 -2.3325 -0.0000 0.6922 0.0706
|
|||
|
2 F :py -0.0392 -0.7493 0.5677 3.8064 0.0000 -0.4543 3.0766
|
|||
|
3 F :py -0.1349 0.7917 -0.1732 0.2332 -0.0000 -0.2145 -0.4004
|
|||
|
4 F :dyz -0.0271 0.0219 0.0159 0.0313 -0.0000 0.5358 -0.1608
|
|||
|
5 F :dyz -0.0311 0.0274 0.6782 -0.0108 0.0000 -0.3353 0.0603
|
|||
|
6 F :fxxy -0.0006 0.0562 -0.0277 -0.2796 0.4033 0.0414 -0.5470
|
|||
|
7 F :fyyy -0.0006 0.0562 -0.0277 -0.2796 -0.1344 0.0414 -0.5470
|
|||
|
8 F :fyzz 0.0092 0.0499 -0.0266 -0.3158 0.0000 -0.2231 -0.4635
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :py 0.5835
|
|||
|
2 F :py -0.7086
|
|||
|
3 F :py -0.1743
|
|||
|
4 F :dyz -0.6355
|
|||
|
5 F :dyz 0.4378
|
|||
|
6 F :fxxy 0.2008
|
|||
|
7 F :fyyy 0.2008
|
|||
|
8 F :fyzz -0.3556
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (B1g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :dxy 0.0051 -0.2022 0.7879
|
|||
|
2 F :dxy 0.5866 0.2143 -0.3141
|
|||
|
3 F :fxyz -0.0093 0.5736 0.1996
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 5 (B1u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :s 0.7035 0.0019 -0.0547 -0.0273 0.0672 0.0000 0.0378
|
|||
|
2 F :s -0.0101 0.6381 -0.4422 0.0823 -0.2332 0.0000 0.4638
|
|||
|
3 F :s 0.0047 -0.0048 0.1153 0.8503 -0.2462 -0.0000 -1.6327
|
|||
|
4 F :s -0.0007 0.1784 -7.7422 -16.0313 7.5973 -0.0000 9.4081
|
|||
|
5 F :pz -0.0108 0.3389 -0.0302 0.2102 0.5297 -0.0000 1.2488
|
|||
|
6 F :pz 0.0109 -0.0244 0.2196 1.2746 -0.3337 0.0000 -0.2946
|
|||
|
7 F :pz 0.0040 -0.0805 3.4338 4.4384 -2.6743 0.0000 -2.3701
|
|||
|
8 F :dxx 0.0004 0.0027 0.0083 0.0755 -0.0385 0.0043 -0.1515
|
|||
|
9 F :dyy 0.0004 0.0027 0.0083 0.0755 -0.0385 -0.0043 -0.1515
|
|||
|
10 F :dzz 0.0017 -0.0048 0.0115 0.0466 0.0136 -0.0000 -0.0887
|
|||
|
11 F :dxx 0.0010 0.0061 0.1486 0.7100 -0.3962 -0.4780 -1.1696
|
|||
|
12 F :dyy 0.0010 0.0061 0.1486 0.7100 -0.3962 0.4780 -1.1696
|
|||
|
13 F :dzz 0.0006 -0.0135 -0.0319 0.4782 0.2388 0.0000 -1.5246
|
|||
|
14 F :fxxz -0.0002 0.0001 0.0085 -0.0517 -0.0109 0.0120 0.0975
|
|||
|
15 F :fyyz -0.0002 0.0001 0.0085 -0.0517 -0.0109 -0.0120 0.0975
|
|||
|
16 F :fzzz -0.0008 0.0023 0.0194 -0.0175 -0.0433 -0.0000 0.0710
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 F :s 0.4031 -0.0269 -0.0000 -0.0761 -0.0000
|
|||
|
2 F :s 2.1151 -0.4857 -0.0000 -0.2389 -0.0000
|
|||
|
3 F :s -0.7795 -2.2947 -0.0000 0.2916 0.0000
|
|||
|
4 F :s 8.7360 3.5807 0.0000 1.8675 0.0000
|
|||
|
5 F :pz -1.4007 -0.8664 -0.0000 -1.2509 0.0000
|
|||
|
6 F :pz 0.7554 2.7911 0.0000 0.9943 -0.0000
|
|||
|
7 F :pz -2.1572 -0.1013 -0.0000 -0.1285 -0.0000
|
|||
|
8 F :dxx -0.0641 -0.2517 -0.3759 0.1047 -0.1863
|
|||
|
9 F :dyy -0.0641 -0.2517 0.3759 0.1047 0.1863
|
|||
|
10 F :dzz -0.1259 -0.1644 0.0000 0.0175 0.0000
|
|||
|
11 F :dxx -1.0334 -0.7942 0.3430 -0.2712 -0.1173
|
|||
|
12 F :dyy -1.0334 -0.7942 -0.3430 -0.2712 0.1173
|
|||
|
13 F :dzz -0.2857 -1.8490 -0.0000 0.1006 0.0000
|
|||
|
14 F :fxxz -0.1053 0.2037 -0.2141 0.3057 0.4911
|
|||
|
15 F :fyyz -0.1053 0.2037 0.2141 0.3057 -0.4911
|
|||
|
16 F :fzzz -0.0700 0.2839 0.0000 -0.2856 -0.0000
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 6 (B2g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :px 0.7740 0.2987 -0.9395 2.6942 -0.0000 -0.1622 -0.9748
|
|||
|
2 F :px 0.0362 0.7171 0.0164 -5.9179 0.0000 0.2528 6.5015
|
|||
|
3 F :px 0.2740 -1.9392 -0.8186 -0.3972 0.0000 0.7743 -0.1519
|
|||
|
4 F :dxz 0.0075 -0.0032 0.0140 -0.0087 0.0000 0.3151 0.1322
|
|||
|
5 F :dxz -0.0006 0.1785 1.8498 1.5297 -0.0000 -1.6857 -1.6324
|
|||
|
6 F :fxxx 0.0015 -0.0485 -0.0570 0.3184 -0.1568 0.1200 -0.7353
|
|||
|
7 F :fxyy 0.0015 -0.0485 -0.0570 0.3184 0.4704 0.1200 -0.7353
|
|||
|
8 F :fxzz 0.0012 -0.0783 -0.2070 0.2810 -0.0000 0.7942 -0.2279
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :px -0.0763
|
|||
|
2 F :px -1.0004
|
|||
|
3 F :px -0.2591
|
|||
|
4 F :dxz 1.0361
|
|||
|
5 F :dxz 1.2768
|
|||
|
6 F :fxxx 0.0454
|
|||
|
7 F :fxyy 0.0454
|
|||
|
8 F :fxzz -0.9143
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 7 (B3g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :py 0.7740 0.2987 -0.9395 2.6942 -0.0000 -0.1622 -0.9748
|
|||
|
2 F :py 0.0362 0.7171 0.0164 -5.9179 0.0000 0.2528 6.5015
|
|||
|
3 F :py 0.2740 -1.9392 -0.8186 -0.3972 0.0000 0.7743 -0.1519
|
|||
|
4 F :dyz 0.0075 -0.0032 0.0140 -0.0087 0.0000 0.3151 0.1322
|
|||
|
5 F :dyz -0.0006 0.1785 1.8498 1.5297 -0.0000 -1.6857 -1.6324
|
|||
|
6 F :fxxy 0.0015 -0.0485 -0.0570 0.3184 0.4704 0.1200 -0.7353
|
|||
|
7 F :fyyy 0.0015 -0.0485 -0.0570 0.3184 -0.1568 0.1200 -0.7353
|
|||
|
8 F :fyzz 0.0012 -0.0783 -0.2070 0.2810 -0.0000 0.7942 -0.2279
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :py -0.0763
|
|||
|
2 F :py -1.0004
|
|||
|
3 F :py -0.2591
|
|||
|
4 F :dyz 1.0361
|
|||
|
5 F :dyz 1.2768
|
|||
|
6 F :fxxy 0.0454
|
|||
|
7 F :fyyy 0.0454
|
|||
|
8 F :fyzz -0.9143
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 8 (Au )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :dxy -0.0085 -0.7518 0.3725
|
|||
|
2 F :dxy 0.9560 0.6860 0.2345
|
|||
|
3 F :fxyz -0.0239 -0.4282 -0.9822
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.18 seconds
|
|||
|
Total wall time used in SIRIUS : 0.04 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 11:31:36 2019
|
|||
|
Host name : nazare020.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
NOTE: 1 warnings have been issued.
|
|||
|
Check output, result, and error files for "WARNING".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
I am freezing!
|
|||
|
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4104
|
|||
|
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.3980
|
|||
|
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 68
|
|||
|
Number of t2 amplitudes : 12107
|
|||
|
Total number of amplitudes in ccsd : 12175
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -197.6184180311778391
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -197.6183794463672712
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -197.6199616807597010
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -197.6201107310464238
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -197.6200875229331189
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -197.6200862783962577
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -197.6200864939559665
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -197.6200865170484064
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -197.6200865124876600
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -197.620086512488
|
|||
|
Final 2-norm of the CC vector function: 3.53372561D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -197.1454192456
|
|||
|
|
|||
|
Total MP2 energy: -197.6184180312
|
|||
|
|
|||
|
Total CC2 energy: -197.6200865125
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------+
|
|||
|
! CC2 Excitation Energies !
|
|||
|
+--------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 12175
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 62
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8889396293 24.1892777932
|
|||
|
2 1.0092565197 27.4632669248
|
|||
|
3 1.3193719466 35.9019369550
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -196.731146883156157
|
|||
|
@@ 1 2 -196.610829992755328
|
|||
|
@@ 1 3 -196.300714565878735
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1893 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1942 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.8058 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3742
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.699320 |
|
|||
|
| 7 7 | 1 1 | 62 | | -0.699320 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.043140 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.043140 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198186
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026876
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.4633 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4603 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5397 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1947
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.673374 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.673374 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.045601 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.074432 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.045601 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9574
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197444
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031873
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.9019 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8864 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1136 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5783
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 14 | | 0.917831 |
|
|||
|
| 1 1 | 2 2 | 15 | | 0.308434 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.037465 |
|
|||
|
| 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | 0.052515 |
|
|||
|
| 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | 0.052515 |
|
|||
|
| 1 1 5 5 | 1 1 1 1 | 43 43 | 6965 | 0.036026 |
|
|||
|
| 2 1 6 5 | 2 1 1 1 | 57 43 | 7658 | 0.038523 |
|
|||
|
| 3 1 7 5 | 2 1 1 1 | 64 43 | 8078 | 0.038523 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9740
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196862
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035291
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 24282
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 62
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8256206450 22.4662805825
|
|||
|
2 0.8601867075 23.4068709905
|
|||
|
3 1.2290696128 33.4446854556
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -196.794465867496541
|
|||
|
@@ 1 2 -196.759899804972008
|
|||
|
@@ 1 3 -196.391016899655654
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4663 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4457 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2740 % / 0.2802 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3948
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.692824 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.692824 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.029558 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9802
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199445
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014890
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4069 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3384 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1944 % / 0.4672 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.2536
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | -0.701630 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.701630 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.034552 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9929
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199337
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016268
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.4447 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0964 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2915 % / 0.6120 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4725
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 14 | | 0.871143 |
|
|||
|
| 5 5 | 1 1 | 41 | | -0.400591 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | 0.024368 |
|
|||
|
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | 0.024368 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9595
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199094
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019011
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 38
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 39
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5212218806 14.1831688515
|
|||
|
2 1.2830301829 34.9130272589
|
|||
|
3 1.3041732524 35.4883594461
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -197.098864631892695
|
|||
|
@@ 2 2 -196.337056329624914
|
|||
|
@@ 2 3 -196.315913260134579
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1832 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9160 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0840 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6058
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 38 | | 0.982079 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.037427 |
|
|||
|
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.046580 |
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.081870 |
|
|||
|
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.036911 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.070505 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196892
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035123
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.9130 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4011 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5989 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1219
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 8 | | 0.210843 |
|
|||
|
| 5 6 | 2 1 | 39 | | 0.941532 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 5 9 1 1 | 19 49 | 2611 | -0.032525 |
|
|||
|
| 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | 0.068877 |
|
|||
|
| 8 5 7 5 | 3 9 1 1 | 54 49 | 2646 | 0.050841 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9692
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197384
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032242
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.4884 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9431 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0569 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6314
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 8 | | 0.954835 |
|
|||
|
| 5 6 | 2 1 | 39 | | -0.203023 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 4 10 1 1 | 4 10 | 490 | 0.052852 |
|
|||
|
| 5 1 6 1 | 8 10 1 1 | 45 10 | 531 | 0.056975 |
|
|||
|
| 8 1 7 1 | 1 10 1 1 | 52 10 | 538 | 0.052507 |
|
|||
|
| 5 7 2 3 | 8 6 1 1 | 22 41 | 7852 | 0.036031 |
|
|||
|
| 2 7 5 3 | 5 6 1 1 | 36 41 | 7866 | 0.037001 |
|
|||
|
| 1 7 6 3 | 5 6 1 1 | 43 41 | 7873 | 0.037452 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196919
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034968
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 38
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 39
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5021451307 13.6640640795
|
|||
|
2 1.2324469351 33.5365870692
|
|||
|
3 1.2954472081 35.2509117042
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -197.117941381829240
|
|||
|
@@ 2 2 -196.387639577396044
|
|||
|
@@ 2 3 -196.324639304356282
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6641 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9716 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3309 % / 0.6975 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8103
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 38 | | 0.989898 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.038336 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.031599 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.034898 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9918
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198969
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020282
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.5366 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2492 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2413 % / 0.5095 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4977
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 15 | | 0.227752 |
|
|||
|
| 2 1 | 1 2 | 8 | | -0.414769 |
|
|||
|
| 5 6 | 2 1 | 39 | | 0.851746 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | -0.021992 |
|
|||
|
| 8 5 7 5 | 3 9 1 1 | 54 49 | (-) 2646 | -0.022142 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9749
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199248
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017329
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.2509 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0144 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2871 % / 0.6985 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0230
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 8 | | 0.886062 |
|
|||
|
| 5 6 | 2 1 | 39 | | 0.423712 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 6 1 | 8 10 1 1 | 45 10 | (-) 531 | -0.027537 |
|
|||
|
| 8 1 7 1 | 1 10 1 1 | 52 10 | (+) 538 | 0.020562 |
|
|||
|
| 8 1 7 1 | 1 10 1 1 | 52 10 | (-) 538 | -0.024214 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199012
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019856
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 41
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 42
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5212218806 14.1831688515
|
|||
|
2 1.2830301829 34.9130272589
|
|||
|
3 1.3041732524 35.4883594461
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -197.098864631892667
|
|||
|
@@ 3 2 -196.337056329624914
|
|||
|
@@ 3 3 -196.315913260134579
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1832 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9160 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0840 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6058
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 41 | | 0.982079 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.046580 |
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.070505 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.081870 |
|
|||
|
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.036911 |
|
|||
|
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.037427 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196892
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035123
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.9130 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4011 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5989 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1219
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 8 | | 0.210843 |
|
|||
|
| 5 7 | 2 1 | 42 | | 0.941532 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 7 13 2 1 | 14 53 | 2822 | -0.032525 |
|
|||
|
| 7 5 5 5 | 5 13 1 1 | 35 53 | 2843 | 0.050841 |
|
|||
|
| 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | 0.068877 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9692
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197384
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032242
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.4884 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9431 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0569 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6314
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 8 | | 0.954835 |
|
|||
|
| 5 7 | 2 1 | 42 | | -0.203023 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 4 10 1 1 | 4 10 | 490 | 0.052852 |
|
|||
|
| 5 1 7 1 | 5 10 1 1 | 45 10 | 531 | 0.052507 |
|
|||
|
| 5 1 7 1 | 12 10 1 1 | 52 10 | 538 | 0.056975 |
|
|||
|
| 5 7 3 3 | 5 6 1 1 | 22 41 | 7852 | 0.036031 |
|
|||
|
| 3 7 5 3 | 5 6 1 1 | 36 41 | 7866 | 0.037452 |
|
|||
|
| 1 7 7 3 | 2 6 1 1 | 43 41 | 7873 | 0.037001 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196919
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034968
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 41
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 42
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5021451307 13.6640640795
|
|||
|
2 1.2324469351 33.5365870692
|
|||
|
3 1.2954472081 35.2509117042
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -197.117941381829240
|
|||
|
@@ 3 2 -196.387639577396044
|
|||
|
@@ 3 3 -196.324639304356253
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6641 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9716 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3309 % / 0.6975 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8103
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 41 | | 0.989898 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.034898 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.038336 |
|
|||
|
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.031599 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9918
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198969
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020282
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.5366 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2492 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2413 % / 0.5095 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4977
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 18 | | 0.227752 |
|
|||
|
| 3 1 | 1 2 | 8 | | -0.414769 |
|
|||
|
| 5 7 | 2 1 | 42 | | 0.851746 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | -0.022142 |
|
|||
|
| 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | -0.021992 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9749
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199248
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017329
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.2509 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0144 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2871 % / 0.6985 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0230
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 8 | | 0.886062 |
|
|||
|
| 5 7 | 2 1 | 42 | | 0.423712 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 7 1 | 5 10 1 1 | 45 10 | (+) 531 | 0.020562 |
|
|||
|
| 5 1 7 1 | 5 10 1 1 | 45 10 | (-) 531 | -0.024214 |
|
|||
|
| 5 1 7 1 | 12 10 1 1 | 52 10 | (-) 538 | -0.027537 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199012
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019856
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10938
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 24
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 31
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8835591320 24.0428670134
|
|||
|
2 0.8889386493 24.1892511258
|
|||
|
3 1.4773078304 40.1995909688
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -196.736527380476815
|
|||
|
@@ 4 2 -196.731147863164523
|
|||
|
@@ 4 3 -196.142778682108599
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0429 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9120 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0880 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8478
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | -0.697793 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.697793 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.038864 |
|
|||
|
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.038864 |
|
|||
|
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.038864 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.038864 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197901
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028900
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1893 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7370 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2630 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5718
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | 0.697690 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.697690 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.045432 |
|
|||
|
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.040666 |
|
|||
|
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.040666 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.045432 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197724
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030087
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.1996 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3665 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6335 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5367
|
|||
|
|
|||
|
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 | 14 | | 0.689389 |
|
|||
|
| 3 2 | 1 1 | 7 | | 0.689389 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 3 1 | 6 13 1 1 | 19 13 | 3379 | 0.051015 |
|
|||
|
| 2 1 3 1 | 1 13 1 2 | 14 26 | 3855 | 0.046113 |
|
|||
|
| 8 1 5 1 | 1 13 1 2 | 21 26 | 3862 | 0.051015 |
|
|||
|
| 7 1 6 1 | 3 13 1 1 | 26 13 | 3386 | 0.046113 |
|
|||
|
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.048194 |
|
|||
|
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.048194 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195312
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043051
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 21839
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 24
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 31
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8601868228 23.4068741284
|
|||
|
2 0.8842947680 24.0628846872
|
|||
|
3 1.4641165732 39.8406386014
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -196.759899689657402
|
|||
|
@@ 4 2 -196.735791744475506
|
|||
|
@@ 4 3 -196.155969939290628
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4069 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3384 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1944 % / 0.4672 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.2536
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | 0.701629 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.701629 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.018460 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.018460 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9926
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199337
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016268
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0629 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2651 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2035 % / 0.5314 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.6223
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | 0.702686 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.702686 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.021979 |
|
|||
|
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.017185 |
|
|||
|
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.017185 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.021979 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9945
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199264
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017145
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.8406 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5367 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4062 % / 1.0571 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2061
|
|||
|
|
|||
|
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 | 14 | | 0.699201 |
|
|||
|
| 3 2 | 1 1 | 7 | | 0.699201 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 3 1 | 6 13 1 1 | 19 13 | (-) 3379 | -0.025761 |
|
|||
|
| 8 1 5 1 | 1 13 1 2 | 21 26 | (-) 3862 | -0.025761 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198531
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024193
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11962
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 63
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 56
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5771615738 15.7053653361
|
|||
|
2 0.6122265920 16.6595330197
|
|||
|
3 1.2250054858 33.3340949343
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -197.042924938680500
|
|||
|
@@ 5 2 -197.007859920443479
|
|||
|
@@ 5 3 -196.395081026654935
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7054 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6706 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3294 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4753
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 56 | | 0.698105 |
|
|||
|
| 3 7 | 1 1 | 63 | | -0.698105 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.035376 |
|
|||
|
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.034823 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.049353 |
|
|||
|
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.034823 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.035376 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.049353 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9922
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197657
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030525
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6595 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4288 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5712 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1557
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 56 | | 0.696773 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.696773 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.039181 |
|
|||
|
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.035500 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.050408 |
|
|||
|
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.035500 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.039181 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.050408 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197412
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032070
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.3341 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2940 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7060 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0973
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 15 | | 0.962817 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | -0.046940 |
|
|||
|
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.049704 |
|
|||
|
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | 0.069871 |
|
|||
|
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | 0.069871 |
|
|||
|
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | 0.044385 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9713
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196259
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038502
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 23855
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 63
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 56
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5338018335 14.5254867833
|
|||
|
2 0.5613329032 15.2746452984
|
|||
|
3 1.1850720179 32.2474499955
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -197.086284678991149
|
|||
|
@@ 5 2 -197.058753609296161
|
|||
|
@@ 5 3 -196.435014494589126
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5255 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3230 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2307 % / 0.4463 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1129
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 56 | | 0.700607 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.700607 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.017135 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.020350 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.017135 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.020350 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199322
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016455
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2746 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2499 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2250 % / 0.5251 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5026
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 56 | | -0.703208 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.703208 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.019132 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.020856 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.019132 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.020856 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199248
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017322
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.2474 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8851 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3933 % / 0.7215 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4178
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 43 | | -0.204700 |
|
|||
|
| 1 5 | 2 1 | 44 | | 0.215194 |
|
|||
|
| 5 1 | 1 2 | 15 | | 0.942453 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | 0.029105 |
|
|||
|
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.033025 |
|
|||
|
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | 0.029105 |
|
|||
|
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.033025 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9901
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198882
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021118
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 39
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 40
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5534030204 15.0588622121
|
|||
|
2 0.6775418575 18.4368518038
|
|||
|
3 1.4199306437 38.6382782983
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -197.066683492050487
|
|||
|
@@ 6 2 -196.942544654948307
|
|||
|
@@ 6 3 -196.200155868746634
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.0589 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6189 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3811 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4029
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 39 | | 0.972221 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.033364 |
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.061662 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.050311 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9760
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197605
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030862
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4369 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1871 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8129 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8779
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 40 | | 0.969609 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.074888 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.062577 |
|
|||
|
| 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | -0.033589 |
|
|||
|
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.034275 |
|
|||
|
| 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.034023 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9763
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197167
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033544
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.6383 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5697 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4303 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6446
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 32 | | 0.795290 |
|
|||
|
| 5 2 | 1 1 | 15 | | 0.514905 |
|
|||
|
| 6 1 | 1 2 | 8 | | -0.200100 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.065858 |
|
|||
|
| 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | 0.049400 |
|
|||
|
| 1 1 6 1 | 4 6 1 2 | 42 19 | 4740 | 0.042294 |
|
|||
|
| 6 5 1 5 | 3 1 1 1 | 3 41 | 5889 | 0.043983 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9737
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195520
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042096
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 39
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 40
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5324420157 14.4884842583
|
|||
|
2 0.6677398260 18.1701249582
|
|||
|
3 1.4011103731 38.1261526819
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -197.087644496802653
|
|||
|
@@ 6 2 -196.952346686463954
|
|||
|
@@ 6 3 -196.218976139425791
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4885 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2240 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2478 % / 0.5282 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3075
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 39 | | 0.988541 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.028182 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.021715 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.025239 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199222
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017619
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1701 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0939 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2770 % / 0.6291 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4574
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 40 | | 0.988344 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.034312 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.027609 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.031558 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199092
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019038
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.1262 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8125 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3132 % / 0.8743 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1220
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 32 | | 0.815159 |
|
|||
|
| 5 2 | 1 1 | 15 | | 0.487722 |
|
|||
|
| 6 1 | 1 2 | 8 | | -0.272602 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 3 1 1 1 | 3 41 | (-) 5889 | -0.021800 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198809
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021794
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 42
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 43
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 18
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5534030204 15.0588622121
|
|||
|
2 0.6775418575 18.4368518038
|
|||
|
3 1.4199306437 38.6382782983
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -197.066683492050458
|
|||
|
@@ 7 2 -196.942544654948279
|
|||
|
@@ 7 3 -196.200155868746634
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.0589 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6189 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3811 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4029
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 42 | | 0.972221 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.033364 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.050311 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.061662 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9760
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197605
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030862
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4369 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1871 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8129 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8779
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 43 | | 0.969609 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | -0.033589 |
|
|||
|
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.034275 |
|
|||
|
| 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.034023 |
|
|||
|
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.062577 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.074888 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9763
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197167
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033544
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.6383 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5697 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4303 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6446
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 32 | | 0.795290 |
|
|||
|
| 5 3 | 1 1 | 18 | | 0.514905 |
|
|||
|
| 7 1 | 1 2 | 8 | | -0.200100 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.065858 |
|
|||
|
| 5 1 3 1 | 6 10 1 2 | 23 23 | 6935 | 0.042294 |
|
|||
|
| 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | 0.049400 |
|
|||
|
| 7 5 1 5 | 3 1 2 1 | 10 41 | 7894 | 0.043983 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9737
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195520
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042096
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 42
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 43
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 18
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5324420157 14.4884842583
|
|||
|
2 0.6677398260 18.1701249582
|
|||
|
3 1.4011103731 38.1261526820
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -197.087644496802653
|
|||
|
@@ 7 2 -196.952346686463926
|
|||
|
@@ 7 3 -196.218976139425763
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4885 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2240 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2478 % / 0.5282 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3075
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 42 | | 0.988541 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.021715 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.025239 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.028182 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199222
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017619
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1701 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0939 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2770 % / 0.6291 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4574
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 43 | | 0.988344 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.027609 |
|
|||
|
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.031558 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.034312 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199092
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019038
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.1262 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8125 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3132 % / 0.8743 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1220
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 32 | | 0.815159 |
|
|||
|
| 5 3 | 1 1 | 18 | | 0.487722 |
|
|||
|
| 7 1 | 1 2 | 8 | | -0.272602 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 3 1 2 1 | 10 41 | (-) 7894 | -0.021800 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198809
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021794
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10938
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 24
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 31
|
|||
|
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 0.5771620421 15.7053780792
|
|||
|
2 0.5814505550 15.8220744517
|
|||
|
3 1.7895373576 48.6957885964
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.042924470378438
|
|||
|
@@ 8 2 -197.038635957469495
|
|||
|
@@ 8 3 -195.830549154861956
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7054 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6704 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3296 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4751
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 31 | | 0.698107 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.698102 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.044265 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.040474 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.040475 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.044265 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197657
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030526
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8221 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7308 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2692 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5626
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 31 | | -0.698204 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.698249 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.044249 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.038438 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.038434 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.044246 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197718
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030128
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 48.6958 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4691 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5309 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5903
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 14 | | 0.689999 |
|
|||
|
| 7 2 | 1 1 | 7 | | 0.690063 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 7 6 6 | 3 7 1 1 | 58 30 | 2059 | -0.044771 |
|
|||
|
| 1 6 5 7 | 6 4 1 1 | 48 34 | 2325 | -0.044760 |
|
|||
|
| 6 1 3 1 | 6 13 1 1 | 19 13 | 8848 | 0.052977 |
|
|||
|
| 6 1 3 1 | 1 13 1 2 | 14 26 | 9324 | 0.047130 |
|
|||
|
| 4 1 5 1 | 1 13 1 2 | 21 26 | 9331 | 0.052973 |
|
|||
|
| 3 1 6 1 | 3 13 1 1 | 26 13 | 8855 | 0.047134 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9830
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195417
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042572
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 21839
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 24
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 31
|
|||
|
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 0.5613316924 15.2746123502
|
|||
|
2 0.5835346798 15.8787863725
|
|||
|
3 1.7741941706 48.2782792396
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.058754820122687
|
|||
|
@@ 8 2 -197.036551832663690
|
|||
|
@@ 8 3 -195.845892341875413
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2746 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2498 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2250 % / 0.5252 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5022
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 31 | | 0.703208 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.703208 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.020949 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.019049 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.019049 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.020949 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199248
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017323
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8788 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1982 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2389 % / 0.5629 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1232
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 31 | | -0.703469 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.703469 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.021308 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.020400 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.020400 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.021308 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9957
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199197
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017908
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 48.2783 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5664 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3945 % / 1.0392 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2918
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 14 | | 0.700542 |
|
|||
|
| 7 2 | 1 1 | 7 | | 0.700542 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 2 1 1 2 | 2 4 | (-) 209 | 0.004910 |
|
|||
|
| 5 4 1 1 | 9 1 1 2 | 9 4 | (-) 216 | 0.004910 |
|
|||
|
| 6 4 2 1 | 1 2 1 1 | 29 2 | (-) 98 | -0.009203 |
|
|||
|
| 7 4 3 1 | 1 2 1 1 | 36 2 | (-) 105 | -0.009203 |
|
|||
|
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.009466 |
|
|||
|
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.008790 |
|
|||
|
| 5 3 1 2 | 2 4 1 1 | 2 10 | (+) 623 | 0.010360 |
|
|||
|
| 5 3 1 2 | 2 4 1 1 | 2 10 | (-) 623 | 0.008522 |
|
|||
|
| 5 3 1 2 | 7 5 1 1 | 7 11 | (-) 697 | 0.005014 |
|
|||
|
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.009466 |
|
|||
|
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.008790 |
|
|||
|
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.006646 |
|
|||
|
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.006646 |
|
|||
|
| 3 3 7 2 | 2 3 1 1 | 64 9 | (+) 616 | 0.010360 |
|
|||
|
| 3 3 7 2 | 2 3 1 1 | 64 9 | (-) 616 | 0.008522 |
|
|||
|
| 3 3 7 2 | 7 4 1 1 | 69 10 | (-) 690 | 0.005014 |
|
|||
|
| 5 2 1 3 | 11 3 2 1 | 25 16 | (+) 1060 | -0.007538 |
|
|||
|
| 5 2 1 3 | 11 3 2 1 | 25 16 | (-) 1060 | 0.014613 |
|
|||
|
| 5 2 1 3 | 8 7 1 1 | 8 20 | (-) 1319 | 0.011205 |
|
|||
|
| 5 2 1 3 | 1 7 2 1 | 15 20 | (-) 1326 | 0.014613 |
|
|||
|
| 6 2 2 3 | 4 3 1 1 | 32 16 | (-) 1067 | 0.011205 |
|
|||
|
| 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | 0.014306 |
|
|||
|
| 2 2 6 3 | 7 6 1 1 | 62 19 | (+) 1304 | 0.005609 |
|
|||
|
| 2 8 6 5 | 5 3 1 1 | 60 23 | (+) 1578 | 0.012905 |
|
|||
|
| 2 8 6 5 | 5 3 1 1 | 60 23 | (-) 1578 | 0.015773 |
|
|||
|
| 3 8 7 5 | 5 3 1 1 | 67 23 | (+) 1585 | 0.012905 |
|
|||
|
| 3 8 7 5 | 5 3 1 1 | 67 23 | (-) 1585 | 0.015773 |
|
|||
|
| 2 7 6 6 | 3 7 1 1 | 58 30 | (-) 2059 | -0.022279 |
|
|||
|
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | -0.017250 |
|
|||
|
| 3 7 7 6 | 3 7 1 1 | 65 30 | (-) 2066 | -0.017521 |
|
|||
|
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.005418 |
|
|||
|
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.005242 |
|
|||
|
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006141 |
|
|||
|
| 5 6 1 7 | 12 1 2 1 | 26 31 | (-) 2096 | 0.015009 |
|
|||
|
| 5 6 1 7 | 1 2 1 1 | 1 32 | (+) 2140 | -0.004881 |
|
|||
|
| 5 6 1 7 | 1 2 1 1 | 1 32 | (-) 2140 | -0.005295 |
|
|||
|
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.012784 |
|
|||
|
| 5 6 1 7 | 2 5 2 1 | 16 35 | (-) 2362 | 0.015009 |
|
|||
|
| 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | 0.011734 |
|
|||
|
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | 0.012784 |
|
|||
|
| 7 6 3 7 | 6 4 1 1 | 41 34 | (-) 2318 | -0.017521 |
|
|||
|
| 1 6 5 7 | 6 4 1 1 | 48 34 | (-) 2325 | -0.022279 |
|
|||
|
| 1 6 5 7 | 4 5 1 1 | 46 35 | (-) 2392 | -0.005295 |
|
|||
|
| 1 6 5 7 | 11 5 1 1 | 53 35 | (-) 2399 | -0.005922 |
|
|||
|
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.005242 |
|
|||
|
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.006141 |
|
|||
|
| 3 6 7 7 | 1 1 1 1 | 63 31 | (-) 2133 | -0.005922 |
|
|||
|
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.005257 |
|
|||
|
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.005418 |
|
|||
|
| 5 3 2 1 | 1 1 1 1 | 15 1 | (-) 2568 | -0.005821 |
|
|||
|
| 5 3 2 1 | 6 1 1 1 | 20 1 | (-) 2573 | 0.005239 |
|
|||
|
| 1 3 6 1 | 5 1 1 1 | 43 1 | (-) 2596 | 0.005873 |
|
|||
|
| 8 4 3 2 | 3 1 1 1 | 31 15 | (+) 3340 | 0.007455 |
|
|||
|
| 8 2 2 1 | 3 1 1 1 | 17 1 | (-) 5486 | -0.005239 |
|
|||
|
| 5 2 3 1 | 11 1 1 1 | 28 1 | (-) 5497 | -0.005821 |
|
|||
|
| 4 2 6 1 | 2 1 1 1 | 40 1 | (-) 5509 | 0.005873 |
|
|||
|
| 5 1 3 2 | 14 4 1 1 | 31 18 | (+) 6418 | 0.007455 |
|
|||
|
| 8 1 1 1 | 2 13 2 1 | 5 13 | (-) 8834 | 0.009954 |
|
|||
|
| 8 1 1 1 | 3 13 2 1 | 6 13 | (-) 8835 | -0.004870 |
|
|||
|
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9311 | -0.004870 |
|
|||
|
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9312 | 0.005608 |
|
|||
|
| 7 1 2 1 | 1 13 1 1 | 7 13 | (-) 8836 | 0.005608 |
|
|||
|
| 7 1 2 1 | 4 12 1 2 | 10 25 | (+) 9283 | 0.007157 |
|
|||
|
| 7 1 2 1 | 4 12 1 2 | 10 25 | (-) 9283 | -0.007875 |
|
|||
|
| 7 1 2 1 | 5 12 1 2 | 11 25 | (+) 9284 | -0.007768 |
|
|||
|
| 7 1 2 1 | 5 12 1 2 | 11 25 | (-) 9284 | 0.010273 |
|
|||
|
| 6 1 3 1 | 2 12 1 1 | 15 12 | (+) 8807 | 0.007157 |
|
|||
|
| 6 1 3 1 | 2 12 1 1 | 15 12 | (-) 8807 | -0.007875 |
|
|||
|
| 6 1 3 1 | 3 12 1 1 | 16 12 | (+) 8808 | -0.007768 |
|
|||
|
| 6 1 3 1 | 3 12 1 1 | 16 12 | (-) 8808 | 0.010273 |
|
|||
|
| 6 1 3 1 | 6 13 1 1 | 19 13 | (-) 8848 | -0.023223 |
|
|||
|
| 6 1 3 1 | 7 13 1 1 | 20 13 | (-) 8849 | 0.006493 |
|
|||
|
| 6 1 3 1 | 1 13 1 2 | 14 26 | (-) 9324 | -0.020278 |
|
|||
|
| 6 1 3 1 | 2 13 1 2 | 15 26 | (+) 9325 | -0.008061 |
|
|||
|
| 6 1 3 1 | 2 13 1 2 | 15 26 | (-) 9325 | 0.005289 |
|
|||
|
| 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | -0.014306 |
|
|||
|
| 4 1 5 1 | 3 12 1 2 | 23 25 | (-) 9296 | 0.012412 |
|
|||
|
| 4 1 5 1 | 1 13 1 2 | 21 26 | (+) 9331 | 0.007538 |
|
|||
|
| 4 1 5 1 | 1 13 1 2 | 21 26 | (-) 9331 | -0.023223 |
|
|||
|
| 4 1 5 1 | 2 13 1 2 | 22 26 | (-) 9332 | 0.006493 |
|
|||
|
| 3 1 6 1 | 5 12 1 1 | 28 12 | (-) 8820 | 0.014004 |
|
|||
|
| 3 1 6 1 | 3 13 1 1 | 26 13 | (-) 8855 | -0.020278 |
|
|||
|
| 3 1 6 1 | 4 13 1 1 | 27 13 | (+) 8856 | -0.008061 |
|
|||
|
| 3 1 6 1 | 4 13 1 1 | 27 13 | (-) 8856 | 0.005289 |
|
|||
|
| 3 1 6 1 | 2 12 1 2 | 25 25 | (+) 9298 | -0.005609 |
|
|||
|
| 3 1 6 1 | 7 12 1 2 | 30 25 | (-) 9303 | 0.014004 |
|
|||
|
| 2 1 7 1 | 5 12 1 1 | 35 12 | (-) 8827 | 0.012412 |
|
|||
|
| 2 1 7 1 | 7 12 1 2 | 37 25 | (-) 9310 | 0.009954 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.005257 |
|
|||
|
| 4 5 5 5 | 3 8 1 1 | 23 48 | (+) 10147 | 0.004881 |
|
|||
|
| 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | -0.011734 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.017250 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9962
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198561
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004789
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 68
|
|||
|
Number of t2 amplitudes : 12107
|
|||
|
Total number of amplitudes in ccsd : 12175
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -197.6200865124876600
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -197.6191976080649795
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -197.6231598261749411
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -197.6234344392086371
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -197.6234183703176654
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -197.6234274858263689
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -197.6234271782004441
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -197.6234270719988331
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -197.6234270310870613
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -197.6234270250420479
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -197.623427025042
|
|||
|
Final 2-norm of the CC vector function: 1.76418405D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -197.1454192456
|
|||
|
|
|||
|
Total RSTAR energy: -197.6200865125
|
|||
|
|
|||
|
Total CCSD energy: -197.6234270250
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
Gamma-intermediate calculated
|
|||
|
BF-intermediate calculated
|
|||
|
C-intermediate calculated
|
|||
|
D-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating triplet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Triplet D and CD intermediate calculated
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+---------------------------+
|
|||
|
! CCSD Excitation Energies !
|
|||
|
+---------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 12175
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8875758537 24.1521675704
|
|||
|
2 1.0161353253 27.6504487449
|
|||
|
3 1.3200596893 35.9206513865
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -196.735851171344706
|
|||
|
@@ 1 2 -196.607291699782678
|
|||
|
@@ 1 3 -196.303367335711215
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1522 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8997 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.1003 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8273
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.697988 |
|
|||
|
| 7 7 | 1 1 | 62 | | -0.697988 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.048719 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.048719 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197889
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028985
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.6504 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4273 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5727 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1538
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.669604 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.669604 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.046984 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.066177 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.046984 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9516
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197411
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032079
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.9207 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2713 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7287 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0566
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 14 | | 0.899639 |
|
|||
|
| 1 1 | 2 2 | 15 | | 0.316097 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | 0.050816 |
|
|||
|
| 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | 0.050816 |
|
|||
|
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | 0.097064 |
|
|||
|
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | 0.097064 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9661
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194187
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047869
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 24282
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8245288610 22.4365716290
|
|||
|
2 0.8595661006 23.3899834186
|
|||
|
3 1.2283173348 33.4242149281
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -196.798898164035705
|
|||
|
@@ 1 2 -196.763860924392873
|
|||
|
@@ 1 3 -196.395109690273415
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4366 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4483 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2730 % / 0.2786 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4263
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.692345 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.692345 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.029807 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199448
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014855
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3900 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3173 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1617 % / 0.5209 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.0618
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | -0.701218 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.701218 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.036724 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9924
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199316
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016525
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.4242 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0276 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2579 % / 0.7145 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0917
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 14 | | 0.859611 |
|
|||
|
| 5 5 | 1 1 | 41 | | -0.417708 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | 0.024096 |
|
|||
|
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | 0.024096 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9563
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199025
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019722
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5279480518 14.3661972815
|
|||
|
2 1.2832203045 34.9182007318
|
|||
|
3 1.3034805194 35.4695092232
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -197.095478973201125
|
|||
|
@@ 2 2 -196.340206720541431
|
|||
|
@@ 2 3 -196.319946505656418
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3662 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9567 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0433 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6444
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 38 | | 0.981922 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.035328 |
|
|||
|
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.049848 |
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.082740 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.064167 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9894
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196933
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034890
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.9182 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3280 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6720 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1218
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 8 | | 0.202081 |
|
|||
|
| 5 6 | 2 1 | 39 | | 0.933180 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | 0.071560 |
|
|||
|
| 8 5 7 5 | 3 9 1 1 | 54 49 | 2646 | 0.045892 |
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.076297 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.040270 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.042348 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9634
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196294
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038325
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.4695 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7314 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2686 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7357
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 8 | | 0.949899 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 4 10 1 1 | 4 10 | 490 | 0.056346 |
|
|||
|
| 5 1 6 1 | 8 10 1 1 | 45 10 | 531 | 0.057337 |
|
|||
|
| 8 1 7 1 | 1 10 1 1 | 52 10 | 538 | 0.049966 |
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.076020 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9576
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195685
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041321
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5083755685 13.8336029180
|
|||
|
2 1.2326836435 33.5430282330
|
|||
|
3 1.2944909269 35.2248899684
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -197.115051456520803
|
|||
|
@@ 2 2 -196.390743381528921
|
|||
|
@@ 2 3 -196.328936098133624
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8336 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0769 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2485 % / 0.6747 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3599
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 38 | | 0.989903 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.038111 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.026649 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.032701 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199075
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019216
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.5430 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1187 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2124 % / 0.6690 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6050
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 15 | | 0.245719 |
|
|||
|
| 2 1 | 1 2 | 8 | | -0.415748 |
|
|||
|
| 5 6 | 2 1 | 39 | | 0.843324 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | -0.022894 |
|
|||
|
| 8 5 7 5 | 3 9 1 1 | 54 49 | (-) 2646 | -0.021275 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.028651 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199117
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018776
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.2249 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6901 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2302 % / 1.0797 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6800
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 8 | | 0.882960 |
|
|||
|
| 5 6 | 2 1 | 39 | | 0.422937 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 6 1 | 8 10 1 1 | 45 10 | (-) 531 | -0.028806 |
|
|||
|
| 8 1 7 1 | 1 10 1 1 | 52 10 | (-) 538 | -0.023978 |
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.039601 |
|
|||
|
| 2 1 7 7 | 4 4 1 1 | 34 45 | (-) 11058 | -0.034652 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9812
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198686
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022890
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5279480518 14.3661972815
|
|||
|
2 1.2832203045 34.9182007318
|
|||
|
3 1.3034805194 35.4695092232
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -197.095478973201125
|
|||
|
@@ 3 2 -196.340206720541431
|
|||
|
@@ 3 3 -196.319946505656418
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3662 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9567 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0433 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6444
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 41 | | 0.981922 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.049848 |
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.064167 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.082740 |
|
|||
|
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.035328 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9894
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196933
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034890
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.9182 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3280 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6720 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1218
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 8 | | 0.202081 |
|
|||
|
| 5 7 | 2 1 | 42 | | 0.933180 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 5 13 1 1 | 35 53 | 2843 | 0.045892 |
|
|||
|
| 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | 0.071560 |
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.040270 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.076297 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.042348 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9634
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196294
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038325
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.4695 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7314 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2686 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7357
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 8 | | 0.949899 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 4 10 1 1 | 4 10 | 490 | 0.056346 |
|
|||
|
| 5 1 7 1 | 5 10 1 1 | 45 10 | 531 | 0.049966 |
|
|||
|
| 5 1 7 1 | 12 10 1 1 | 52 10 | 538 | 0.057337 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.076020 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9576
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195685
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041321
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5083755685 13.8336029180
|
|||
|
2 1.2326836435 33.5430282330
|
|||
|
3 1.2944909269 35.2248899684
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -197.115051456520803
|
|||
|
@@ 3 2 -196.390743381528893
|
|||
|
@@ 3 3 -196.328936098133624
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8336 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0769 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2485 % / 0.6747 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3599
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 41 | | 0.989903 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.032701 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.038111 |
|
|||
|
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.026649 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199075
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019216
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.5430 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1187 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2124 % / 0.6690 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6050
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 18 | | 0.245719 |
|
|||
|
| 3 1 | 1 2 | 8 | | -0.415748 |
|
|||
|
| 5 7 | 2 1 | 42 | | 0.843324 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | -0.021275 |
|
|||
|
| 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | -0.022894 |
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.028651 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199117
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018776
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.2249 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6901 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2302 % / 1.0797 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6800
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 8 | | 0.882960 |
|
|||
|
| 5 7 | 2 1 | 42 | | 0.422937 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 7 1 | 5 10 1 1 | 45 10 | (-) 531 | -0.023978 |
|
|||
|
| 5 1 7 1 | 12 10 1 1 | 52 10 | (-) 538 | -0.028806 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.039601 |
|
|||
|
| 4 2 5 5 | 3 4 1 1 | 23 35 | (-) 10677 | -0.034652 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9812
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198686
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022890
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10938
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8827719568 24.0214468869
|
|||
|
2 0.8875755764 24.1521600244
|
|||
|
3 1.3654137885 37.1547992055
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -196.740655068219183
|
|||
|
@@ 4 2 -196.735851448658451
|
|||
|
@@ 4 3 -196.258013236501938
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0214 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5955 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4045 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3709
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | -0.696357 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.696357 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.043117 |
|
|||
|
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.043117 |
|
|||
|
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.043117 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.043117 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197581
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031013
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1522 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3133 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6867 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0183
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | 0.695894 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.695894 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.052405 |
|
|||
|
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.044750 |
|
|||
|
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.044750 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.052405 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197295
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032782
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.1548 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.2043 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.7957 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1501
|
|||
|
|
|||
|
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 | 14 | | -0.104487 |
|
|||
|
| 3 2 | 1 1 | 7 | | -0.104487 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.788404 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.384602 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.384602 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9692
|
|||
|
|
|||
|
Printed all single excitations greater than 0.029694
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197783
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 21839
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8595679521 23.3900337991
|
|||
|
2 0.8830553013 24.0291570810
|
|||
|
3 1.4287518313 38.8783150217
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -196.763859072942807
|
|||
|
@@ 4 2 -196.740371723788684
|
|||
|
@@ 4 3 -196.194675193761213
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3900 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3174 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1617 % / 0.5209 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.0623
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | 0.701217 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.701217 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.020553 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.020553 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199316
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016524
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0292 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2208 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1666 % / 0.6126 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.2842
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | 0.702215 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.702215 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.025206 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.025206 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199219
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017655
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.8783 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 29.9530 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1030 % / 69.9439 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6539
|
|||
|
|
|||
|
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 | 14 | | 0.385403 |
|
|||
|
| 3 2 | 1 1 | 7 | | 0.385403 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.460003 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.348935 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.348935 |
|
|||
|
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.460003 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9817
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.109459
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.167388
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11962
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5778776516 15.7248508046
|
|||
|
2 0.6141309188 16.7113523857
|
|||
|
3 1.2326818241 33.5429787255
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -197.045549373421153
|
|||
|
@@ 5 2 -197.009296106279436
|
|||
|
@@ 5 3 -196.390745200896475
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7249 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3993 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6007 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1198
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 56 | | 0.697055 |
|
|||
|
| 3 7 | 1 1 | 63 | | -0.697055 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.032851 |
|
|||
|
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.037823 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.057652 |
|
|||
|
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.037823 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.032851 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.057652 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9917
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197382
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032253
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7114 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2104 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7896 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9032
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 56 | | 0.695920 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.695920 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.038736 |
|
|||
|
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.037359 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.056719 |
|
|||
|
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.037359 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.038736 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.056719 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197191
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033404
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.5430 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7975 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2025 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7744
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 15 | | 0.956231 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | -0.045133 |
|
|||
|
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.047971 |
|
|||
|
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | 0.062670 |
|
|||
|
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | 0.062670 |
|
|||
|
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | 0.045320 |
|
|||
|
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.052032 |
|
|||
|
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | 0.052032 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9665
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195752
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041000
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 23855
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5341167215 14.5340553228
|
|||
|
2 0.5624294156 15.3044829194
|
|||
|
3 1.1894597715 32.3668468435
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -197.089310303501236
|
|||
|
@@ 5 2 -197.060997609421833
|
|||
|
@@ 5 3 -196.433967253583120
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5341 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3309 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2004 % / 0.4687 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1841
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 56 | | 0.700460 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.700460 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.016558 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.021873 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.016558 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.021873 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9914
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199330
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016360
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3045 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2551 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1779 % / 0.5670 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5435
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 56 | | -0.703130 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.703130 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.020678 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.022082 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.020678 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.022082 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199254
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017261
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.3668 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9156 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3065 % / 0.7779 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5507
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 43 | | -0.219359 |
|
|||
|
| 1 5 | 2 1 | 44 | | 0.228960 |
|
|||
|
| 5 1 | 1 2 | 15 | | 0.935311 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | 0.024993 |
|
|||
|
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.030729 |
|
|||
|
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | 0.024993 |
|
|||
|
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.030729 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198913
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020827
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5547230707 15.0947826067
|
|||
|
2 0.6798872907 18.5006742879
|
|||
|
3 1.3923452910 37.8876426660
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -197.068703954351633
|
|||
|
@@ 6 2 -196.943539734297218
|
|||
|
@@ 6 3 -196.231081734052935
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.0948 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3761 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6239 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0919
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 39 | | 0.970309 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.033818 |
|
|||
|
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.034283 |
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.068759 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.049493 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9752
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197359
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032397
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5007 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9808 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0192 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6675
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 40 | | 0.967590 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.079926 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.059638 |
|
|||
|
| 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.035424 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196958
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034752
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.8876 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 49.4821 %
|
|||
|
|
|||
|
Double Excitation Contribution : 50.5179 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9897
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 32 | | 0.518043 |
|
|||
|
| 5 2 | 1 1 | 15 | | 0.446374 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.162561 |
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.559507 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | -0.310110 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9504
|
|||
|
|
|||
|
Printed all single excitations greater than 0.140687
|
|||
|
|
|||
|
Printed all double excitations greater than 0.142152
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5338984873 14.5281168658
|
|||
|
2 0.6700060816 18.2317929106
|
|||
|
3 1.3855447060 37.7025893361
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -197.089528537789022
|
|||
|
@@ 6 2 -196.953420943397845
|
|||
|
@@ 6 3 -196.237882319001443
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5281 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2265 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2056 % / 0.5679 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3262
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 39 | | 0.988225 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.031078 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.019282 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.025720 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199225
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017590
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2318 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1211 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2178 % / 0.6611 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6198
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 40 | | 0.987917 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.035549 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.023581 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.030958 |
|
|||
|
| 1 5 6 5 | 9 10 1 1 | 47 50 | (-) 6419 | 0.018876 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199119
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018750
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.7026 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 64.1573 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.6814 % / 32.1613 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.3379
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 32 | | 0.718875 |
|
|||
|
| 5 2 | 1 1 | 15 | | -0.285490 |
|
|||
|
| 6 1 | 1 2 | 8 | | -0.191513 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | 0.396197 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.181486 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | 0.364231 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.160197
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.119738
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5547230707 15.0947826067
|
|||
|
2 0.6798872907 18.5006742879
|
|||
|
3 1.3923452910 37.8876426660
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -197.068703954351605
|
|||
|
@@ 7 2 -196.943539734297218
|
|||
|
@@ 7 3 -196.231081734052935
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.0948 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3761 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6239 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0919
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 42 | | 0.970309 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.034283 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.049493 |
|
|||
|
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.033818 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.068759 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9752
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197359
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032397
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5007 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9808 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0192 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6675
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 43 | | 0.967590 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.035424 |
|
|||
|
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.059638 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.079926 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196958
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034752
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.8876 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 49.4821 %
|
|||
|
|
|||
|
Double Excitation Contribution : 50.5179 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9897
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 32 | | 0.518043 |
|
|||
|
| 5 3 | 1 1 | 18 | | 0.446374 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.559507 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.162561 |
|
|||
|
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | -0.310110 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9504
|
|||
|
|
|||
|
Printed all single excitations greater than 0.140687
|
|||
|
|
|||
|
Printed all double excitations greater than 0.142152
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5338984873 14.5281168658
|
|||
|
2 0.6700060816 18.2317929106
|
|||
|
3 1.3855447060 37.7025893361
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -197.089528537789022
|
|||
|
@@ 7 2 -196.953420943397845
|
|||
|
@@ 7 3 -196.237882319001443
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5281 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2265 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2056 % / 0.5679 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3262
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 42 | | 0.988225 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.019282 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.025720 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.031078 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199225
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017590
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2318 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1211 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2178 % / 0.6611 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6198
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 43 | | 0.987917 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.023581 |
|
|||
|
| 3 5 5 5 | 4 14 1 1 | 35 54 | (-) 8621 | 0.018876 |
|
|||
|
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.030958 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.035549 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199119
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018750
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.7026 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 64.1573 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.6814 % / 32.1613 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.3379
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 32 | | 0.718875 |
|
|||
|
| 5 3 | 1 1 | 18 | | -0.285490 |
|
|||
|
| 7 1 | 1 2 | 8 | | -0.191513 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.396197 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.181486 |
|
|||
|
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | 0.364231 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.160197
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.119738
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10938
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5778780589 15.7248618872
|
|||
|
2 0.5822950532 15.8450544152
|
|||
|
3 1.4152223883 38.5101601506
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.045548966142064
|
|||
|
@@ 8 2 -197.041131971878485
|
|||
|
@@ 8 3 -196.208204636741215
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7249 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3994 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6006 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1198
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 31 | | 0.697055 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.697055 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.049284 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.041219 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.041219 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.049284 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9900
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197382
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032253
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8451 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5127 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4873 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2613
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 31 | | -0.697362 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.697362 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.049051 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.038790 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.038790 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.049051 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9902
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197497
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031542
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.5102 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0136 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9864 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0117
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 2 1 | 32 | | 0.006954 |
|
|||
|
| 2 7 | 3 1 | 33 | | -0.003377 |
|
|||
|
| 3 6 | 2 1 | 25 | | 0.006955 |
|
|||
|
| 3 6 | 3 1 | 26 | | -0.003378 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.659112 |
|
|||
|
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.658986 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9321
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002331
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199986
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 21839
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5624311217 15.3045293443
|
|||
|
2 0.5845906478 15.9075207229
|
|||
|
3 1.4018159896 38.1453534855
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.060995903338750
|
|||
|
@@ 8 2 -197.038836377239193
|
|||
|
@@ 8 3 -196.221611035413247
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3045 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2551 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1779 % / 0.5670 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5435
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 31 | | 0.703130 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.703130 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.022929 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.019835 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.019835 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.022929 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199254
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017261
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9075 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2002 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1910 % / 0.6088 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1372
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 31 | | -0.703389 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.703389 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.022970 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.020844 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.020844 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.022970 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9957
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199199
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017886
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.1454 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0083 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0936 % / 99.8981 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0091
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 31 | | 0.003219 |
|
|||
|
| 2 7 | 2 1 | 32 | | 0.003073 |
|
|||
|
| 2 7 | 3 1 | 33 | | -0.001863 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.003219 |
|
|||
|
| 3 6 | 2 1 | 25 | | 0.003073 |
|
|||
|
| 3 6 | 3 1 | 26 | | -0.001863 |
|
|||
|
| 6 3 | 1 1 | 14 | | -0.004222 |
|
|||
|
| 7 2 | 1 1 | 7 | | -0.004222 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.686255 |
|
|||
|
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.686255 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9706
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001823
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199992
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 68
|
|||
|
Number of t2 amplitudes : 12107
|
|||
|
Total number of amplitudes in ccsd : 12175
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -197.6234270250420479
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -197.6327396849648323
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -197.6325578984260574
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -197.6326471829163154
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -197.6326668220185638
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -197.6326637752512454
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -197.6326638044381525
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -197.6326638554021713
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -197.6326638456652063
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -197.632663845665
|
|||
|
Final 2-norm of the CC vector function: 2.24787005D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -197.1454192456
|
|||
|
|
|||
|
Total RSTAR energy: -197.6234270250
|
|||
|
|
|||
|
Total CC3 energy: -197.6326638457
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
Gamma-intermediate calculated
|
|||
|
BF-intermediate calculated
|
|||
|
C-intermediate calculated
|
|||
|
D-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating triplet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Triplet D and CD intermediate calculated
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------+
|
|||
|
! CC3 Excitation Energies !
|
|||
|
+--------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 12175
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.320060
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8892561887 24.1978918110
|
|||
|
2 1.0165832996 27.6626387478
|
|||
|
3 1.1815198773 32.1507913324
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -196.743407656994009
|
|||
|
@@ 1 2 -196.616080546030418
|
|||
|
@@ 1 3 -196.451143968385423
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1979 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5149 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4851 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2642
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.696595 |
|
|||
|
| 7 7 | 1 1 | 62 | | -0.696595 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.055377 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.055377 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9882
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197499
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031528
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.6626 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7647 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2353 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4689
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.667973 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.667973 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.055361 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.080658 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.055361 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9513
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196738
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035974
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.1508 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.5621 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.4379 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1260
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 14 | | -0.094048 |
|
|||
|
| 2 2 | 1 1 | 27 | | -0.054532 |
|
|||
|
| 3 3 | 1 1 | 34 | | -0.054532 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.364285 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.364285 |
|
|||
|
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | -0.463777 |
|
|||
|
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.463777 |
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | 0.447841 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9544
|
|||
|
|
|||
|
Printed all single excitations greater than 0.024997
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198432
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.181520
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.889128 24.194414
|
|||
|
2 1.016325 27.655600
|
|||
|
3 1.188416 32.338453
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.188416
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.889138 24.194684
|
|||
|
2 1.016335 27.655895
|
|||
|
3 1.188087 32.329498
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.188087
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.889138 24.194671
|
|||
|
2 1.016335 27.655871
|
|||
|
3 1.188102 32.329906
|
|||
|
|
|||
|
Converged root to diff. -0.000015 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -196.444561622762308
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1947 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5294 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4706 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2830
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.696646 |
|
|||
|
| 7 7 | 1 1 | 62 | | -0.696646 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.055105 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.055105 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197514
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031436
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.6559 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7912 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2088 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4922
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.668116 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.668116 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.055025 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.080013 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.055025 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9514
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196765
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035826
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.3299 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.6822 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.3178 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1308
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 14 | | -0.098155 |
|
|||
|
| 2 2 | 1 1 | 27 | | -0.056156 |
|
|||
|
| 3 3 | 1 1 | 34 | | -0.056156 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.364689 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.364689 |
|
|||
|
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | -0.463999 |
|
|||
|
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.463999 |
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | 0.443802 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9537
|
|||
|
|
|||
|
Printed all single excitations greater than 0.025940
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198311
|
|||
|
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= 1.016335
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.888992 24.190704
|
|||
|
2 1.016054 27.648242
|
|||
|
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= 1.016054
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.888992 24.190694
|
|||
|
2 1.016054 27.648225
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -196.616610249120498
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1907 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5453 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4547 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3038
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.696703 |
|
|||
|
| 7 7 | 1 1 | 62 | | -0.696703 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.054811 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.054811 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197530
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031335
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.6482 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8222 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1778 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5198
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.668280 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.668280 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.054635 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.079271 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.054635 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9516
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196797
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035653
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.888992
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.888898 24.188135
|
|||
|
|
|||
|
Converged root to diff. 0.000094 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -196.743766228266452
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1881 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5566 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4434 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3188
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.696743 |
|
|||
|
| 7 7 | 1 1 | 62 | | -0.696743 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.054606 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.054606 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9884
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197542
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031263
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 24282
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.228317
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8278815934 22.5278041179
|
|||
|
2 0.8620000250 23.4562138684
|
|||
|
3 1.2248618207 33.3301856085
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -196.804782252281569
|
|||
|
@@ 1 2 -196.770663820698331
|
|||
|
@@ 1 3 -196.407802024917913
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.5278 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3467 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3394 % / 0.3139 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.3316
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.692150 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.692150 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.034994 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199346
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016165
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4562 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1833 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1891 % / 0.6276 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0204
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | -0.700740 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.700740 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.042664 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9919
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199182
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018074
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.3302 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 65.3507 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 33.9495 % / 0.6998 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.3733
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 14 | | 0.685468 |
|
|||
|
| 5 5 | 1 1 | 41 | | -0.321363 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.575533 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9510
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.161680
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.117727
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.224862
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.827875 22.527612
|
|||
|
2 0.861993 23.456023
|
|||
|
3 1.224996 33.333840
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.224996
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.827875 22.527620
|
|||
|
2 0.861993 23.456030
|
|||
|
3 1.224994 33.333776
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -196.407670092475286
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.5276 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3467 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3394 % / 0.3139 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.3317
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.692150 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.692150 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.034993 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199346
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016165
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4560 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1833 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1891 % / 0.6276 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0204
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | -0.700740 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.700740 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.042664 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9919
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199182
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018074
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.3338 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 66.5409 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 32.7520 % / 0.7072 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.4102
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 14 | | 0.692289 |
|
|||
|
| 5 5 | 1 1 | 41 | | -0.324673 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.565170 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9508
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.163145
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.115688
|
|||
|
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= 0.861993
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.827423 22.515315
|
|||
|
2 0.861618 23.445828
|
|||
|
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= 0.861618
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.827422 22.515298
|
|||
|
2 0.861618 23.445811
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -196.771046123193969
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.5153 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3562 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3324 % / 0.3114 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4226
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.692168 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.692168 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.034418 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199355
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016048
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4458 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1957 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1868 % / 0.6175 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1057
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | -0.700779 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.700779 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.042039 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9919
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199194
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017936
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.827422
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.827386 22.514328
|
|||
|
|
|||
|
Converged root to diff. 0.000036 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -196.805277474887220
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.5143 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3569 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3320 % / 0.3111 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4297
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.692170 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.692170 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.034390 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199356
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016039
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.303481
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5320887233 14.4788706830
|
|||
|
2 1.1704000107 31.8482043713
|
|||
|
3 1.2723881701 34.6234433598
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -197.100575122383503
|
|||
|
@@ 2 2 -196.462263834935072
|
|||
|
@@ 2 3 -196.360275675600292
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4789 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9471 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0529 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8656
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 38 | | 0.976682 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.040558 |
|
|||
|
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.057538 |
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.101292 |
|
|||
|
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.040786 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.081923 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195905
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040264
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.8482 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3849 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6151 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0622
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 15 | | 0.056919 |
|
|||
|
| 1 2 | 2 1 | 16 | | 0.013102 |
|
|||
|
| 5 6 | 2 1 | 39 | | -0.016823 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.203712 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.530742 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.792468 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012408
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199615
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.6234 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 66.4401 %
|
|||
|
|
|||
|
Double Excitation Contribution : 33.5599 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.4070
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 15 | | 0.195835 |
|
|||
|
| 5 6 | 2 1 | 39 | | 0.776129 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.419081 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.268383 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.195308 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9626
|
|||
|
|
|||
|
Printed all single excitations greater than 0.163022
|
|||
|
|
|||
|
Printed all double excitations greater than 0.115862
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.272388
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.531995 14.476308
|
|||
|
2 1.172370 31.901800
|
|||
|
3 1.272895 34.637243
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.272895
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.531996 14.476358
|
|||
|
2 1.172339 31.900956
|
|||
|
3 1.272888 34.637037
|
|||
|
|
|||
|
Converged root to diff. 0.000008 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -196.359776135832504
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4764 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9591 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0409 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8731
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 38 | | 0.976745 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.040501 |
|
|||
|
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.057457 |
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.101072 |
|
|||
|
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.040718 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.081698 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195917
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040204
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.9010 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3897 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6103 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0626
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 15 | | 0.057121 |
|
|||
|
| 1 2 | 2 1 | 16 | | 0.013222 |
|
|||
|
| 5 6 | 2 1 | 39 | | -0.017335 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.204825 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.529732 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.792732 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9771
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012486
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199610
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.6370 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 67.9884 %
|
|||
|
|
|||
|
Double Excitation Contribution : 32.0116 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.4574
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 15 | | 0.195061 |
|
|||
|
| 5 6 | 2 1 | 39 | | 0.786042 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.409075 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.262056 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.189743 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9633
|
|||
|
|
|||
|
Printed all single excitations greater than 0.164910
|
|||
|
|
|||
|
Printed all double excitations greater than 0.113158
|
|||
|
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= 1.172339
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.531711 14.468589
|
|||
|
2 1.178440 32.066994
|
|||
|
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= 1.178440
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.531727 14.469021
|
|||
|
2 1.178082 32.057232
|
|||
|
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= 1.178082
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.531726 14.468988
|
|||
|
2 1.178102 32.057790
|
|||
|
|
|||
|
Converged root to diff. -0.000020 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -196.454561714249252
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4690 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9942 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0058 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8953
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 38 | | 0.976926 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.040344 |
|
|||
|
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.057227 |
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.100418 |
|
|||
|
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.040535 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.081036 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195953
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040029
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.0578 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4034 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5966 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0636
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 15 | | 0.057578 |
|
|||
|
| 1 2 | 2 1 | 16 | | 0.013517 |
|
|||
|
| 5 6 | 2 1 | 39 | | -0.018965 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.208156 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.526649 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.793514 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9768
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012703
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199596
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.531726
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.530363 14.431916
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.530363
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.530360 14.431835
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -197.102303658705097
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4318 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1779 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8221 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0163
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 38 | | 0.977879 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.039463 |
|
|||
|
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.055958 |
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.097003 |
|
|||
|
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.039507 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.077619 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9889
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196141
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039101
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.294491
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5132367670 13.9658828571
|
|||
|
2 1.1391511382 30.9978792935
|
|||
|
3 1.1782692133 32.0623362656
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -197.119427078679877
|
|||
|
@@ 2 2 -196.493512707511343
|
|||
|
@@ 2 3 -196.454394632375795
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9659 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7516 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3405 % / 0.9078 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8940
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 38 | | 0.988141 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.047231 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.034933 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.041509 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198748
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022346
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.9979 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1360 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 70.4826 % / 29.3814 %
|
|||
|
|
|||
|
||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 | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 15 | | 0.029049 |
|
|||
|
| 2 1 | 1 2 | 8 | | 0.020891 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.387893 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.826211 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.213975 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.273969 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007376
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199864
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.0623 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.7083 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 26.2065 % / 63.0851 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3463
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 15 | | -0.262995 |
|
|||
|
| 5 6 | 2 1 | 39 | | -0.176767 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.575627 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.502411 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.267775 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | 0.433677 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9716
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.065447
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.188989
|
|||
|
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= 1.178269
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.512875 13.956047
|
|||
|
2 1.145656 31.174879
|
|||
|
3 1.184562 32.233581
|
|||
|
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= 1.184562
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.512897 13.956649
|
|||
|
2 1.145316 31.165636
|
|||
|
3 1.184234 32.224638
|
|||
|
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= 1.184234
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.512896 13.956603
|
|||
|
2 1.145334 31.166119
|
|||
|
3 1.184249 32.225059
|
|||
|
|
|||
|
Converged root to diff. -0.000015 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -196.448414682492000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9566 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7653 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3366 % / 0.8982 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9436
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 38 | | 0.988215 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.046849 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.034556 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.041130 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198761
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022224
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.1661 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1567 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 69.4608 % / 30.3826 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0396
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 15 | | 0.031995 |
|
|||
|
| 2 1 | 1 2 | 8 | | 0.021613 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.395021 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.820044 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.216713 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.278861 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9771
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007917
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199843
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.2251 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 12.2265 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 26.6980 % / 61.0755 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3732
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 15 | | -0.272046 |
|
|||
|
| 5 6 | 2 1 | 39 | | -0.199412 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.567804 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.506991 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.263326 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | 0.425217 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9713
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.069933
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.187375
|
|||
|
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= 1.145334
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.512783 13.953527
|
|||
|
2 1.147411 31.222649
|
|||
|
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= 1.147411
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.512793 13.953813
|
|||
|
2 1.147302 31.219669
|
|||
|
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= 1.147302
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.512793 13.953798
|
|||
|
2 1.147308 31.219826
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -196.485356306931806
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9538 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7698 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3353 % / 0.8950 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9603
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 38 | | 0.988239 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.046724 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.034433 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.041007 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198766
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022183
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.2198 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1638 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 69.1141 % / 30.7221 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0405
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 15 | | 0.032985 |
|
|||
|
| 2 1 | 1 2 | 8 | | 0.021788 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.397478 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.817950 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.217603 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.280481 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008095
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199836
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.512793
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.511374 13.915181
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.511374
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.511369 13.915051
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -197.121295120032869
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9151 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8277 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3186 % / 0.8537 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1816
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 38 | | 0.988553 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.045086 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.032845 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.039395 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198824
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021655
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.303481
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5320887233 14.4788706830
|
|||
|
2 1.1704000107 31.8482043713
|
|||
|
3 1.2723881701 34.6234433598
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -197.100575122383503
|
|||
|
@@ 3 2 -196.462263834935072
|
|||
|
@@ 3 3 -196.360275675600292
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4789 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9471 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0529 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8656
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 41 | | 0.976682 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.057538 |
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.081923 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.101292 |
|
|||
|
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.040786 |
|
|||
|
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.040558 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195905
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040264
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.8482 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3849 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6151 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0622
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 18 | | 0.056919 |
|
|||
|
| 1 3 | 2 1 | 19 | | 0.013102 |
|
|||
|
| 5 7 | 2 1 | 42 | | -0.016823 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.530742 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.203712 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.792468 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012408
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199615
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.6234 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 66.4401 %
|
|||
|
|
|||
|
Double Excitation Contribution : 33.5599 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.4070
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 18 | | 0.195835 |
|
|||
|
| 5 7 | 2 1 | 42 | | 0.776129 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.268383 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.419081 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.195308 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9626
|
|||
|
|
|||
|
Printed all single excitations greater than 0.163022
|
|||
|
|
|||
|
Printed all double excitations greater than 0.115862
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.272388
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.531995 14.476308
|
|||
|
2 1.172370 31.901800
|
|||
|
3 1.272895 34.637243
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.272895
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.531996 14.476358
|
|||
|
2 1.172339 31.900956
|
|||
|
3 1.272888 34.637037
|
|||
|
|
|||
|
Converged root to diff. 0.000008 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -196.359776135832476
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4764 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9591 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0409 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8731
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 41 | | 0.976745 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.057457 |
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.081698 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.101072 |
|
|||
|
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.040718 |
|
|||
|
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.040501 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195917
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040204
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.9010 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3897 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6103 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0626
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 18 | | 0.057121 |
|
|||
|
| 1 3 | 2 1 | 19 | | 0.013222 |
|
|||
|
| 5 7 | 2 1 | 42 | | -0.017335 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.529732 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.204825 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.792732 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9771
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012486
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199610
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.6370 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 67.9884 %
|
|||
|
|
|||
|
Double Excitation Contribution : 32.0116 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.4574
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 18 | | 0.195061 |
|
|||
|
| 5 7 | 2 1 | 42 | | 0.786042 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.262056 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.409075 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.189743 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9633
|
|||
|
|
|||
|
Printed all single excitations greater than 0.164910
|
|||
|
|
|||
|
Printed all double excitations greater than 0.113158
|
|||
|
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= 1.172339
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.531711 14.468589
|
|||
|
2 1.178440 32.066994
|
|||
|
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= 1.178440
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.531727 14.469021
|
|||
|
2 1.178082 32.057232
|
|||
|
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= 1.178082
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.531726 14.468988
|
|||
|
2 1.178102 32.057790
|
|||
|
|
|||
|
Converged root to diff. -0.000020 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -196.454561714249252
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4690 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9942 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0058 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8953
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 41 | | 0.976926 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.057227 |
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.081036 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.100418 |
|
|||
|
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.040535 |
|
|||
|
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.040344 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195953
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040029
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.0578 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4034 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5966 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0636
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 18 | | 0.057578 |
|
|||
|
| 1 3 | 2 1 | 19 | | 0.013517 |
|
|||
|
| 5 7 | 2 1 | 42 | | -0.018965 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.526649 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.208156 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.793514 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9768
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012703
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199596
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.531726
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.530363 14.431916
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.530363
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.530360 14.431835
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -197.102303658705068
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4318 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1779 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8221 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0163
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 41 | | 0.977879 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.055958 |
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.077619 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.097003 |
|
|||
|
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.039507 |
|
|||
|
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.039463 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9889
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196141
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039101
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.294491
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5132367670 13.9658828571
|
|||
|
2 1.1391511382 30.9978792935
|
|||
|
3 1.1782692133 32.0623362656
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -197.119427078679877
|
|||
|
@@ 3 2 -196.493512707511343
|
|||
|
@@ 3 3 -196.454394632375795
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9659 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7516 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3405 % / 0.9078 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8940
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 41 | | 0.988141 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.041509 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.047231 |
|
|||
|
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.034933 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198748
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022346
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.9979 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1360 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 70.4826 % / 29.3814 %
|
|||
|
|
|||
|
||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 | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 18 | | 0.029049 |
|
|||
|
| 3 1 | 1 2 | 8 | | 0.020891 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.213975 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.387893 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.826211 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.273969 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007376
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199864
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.0623 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.7083 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 26.2065 % / 63.0851 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3463
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 18 | | -0.262995 |
|
|||
|
| 5 7 | 2 1 | 42 | | -0.176767 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.267775 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.575627 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.502411 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.433677 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9716
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.065447
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.188989
|
|||
|
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= 1.178269
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.512875 13.956047
|
|||
|
2 1.145656 31.174879
|
|||
|
3 1.184562 32.233581
|
|||
|
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= 1.184562
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.512897 13.956649
|
|||
|
2 1.145316 31.165636
|
|||
|
3 1.184234 32.224638
|
|||
|
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= 1.184234
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.512896 13.956603
|
|||
|
2 1.145334 31.166119
|
|||
|
3 1.184249 32.225059
|
|||
|
|
|||
|
Converged root to diff. -0.000015 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -196.448414682492000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9566 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7653 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3366 % / 0.8982 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9436
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 41 | | 0.988215 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.041130 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.046849 |
|
|||
|
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.034556 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198761
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022224
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.1661 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1567 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 69.4608 % / 30.3826 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0396
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 18 | | 0.031995 |
|
|||
|
| 3 1 | 1 2 | 8 | | 0.021613 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.216713 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.395021 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.820044 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.278861 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9771
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007917
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199843
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.2251 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 12.2265 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 26.6980 % / 61.0755 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3732
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 18 | | -0.272046 |
|
|||
|
| 5 7 | 2 1 | 42 | | -0.199412 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.263326 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.567804 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.506991 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.425217 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9713
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.069933
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.187375
|
|||
|
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= 1.145334
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.512783 13.953527
|
|||
|
2 1.147411 31.222649
|
|||
|
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= 1.147411
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.512793 13.953813
|
|||
|
2 1.147302 31.219669
|
|||
|
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= 1.147302
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.512793 13.953798
|
|||
|
2 1.147308 31.219826
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -196.485356306931806
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9538 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7698 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3353 % / 0.8950 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9603
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 41 | | 0.988239 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.041007 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.046724 |
|
|||
|
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.034433 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198766
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022183
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.2198 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1638 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 69.1141 % / 30.7221 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0405
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 18 | | 0.032985 |
|
|||
|
| 3 1 | 1 2 | 8 | | 0.021788 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.217603 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.397478 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.817950 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.280481 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008095
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199836
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.512793
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.511374 13.915181
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.511374
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.511369 13.915051
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -197.121295120032840
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9151 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8277 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3186 % / 0.8537 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1816
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 41 | | 0.988553 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.039395 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.045086 |
|
|||
|
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.032845 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198824
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021655
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10938
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.365414
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8849438379 24.0805467783
|
|||
|
2 0.8893024716 24.1991512342
|
|||
|
3 1.1509848472 31.3198908968
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -196.747720007728987
|
|||
|
@@ 4 2 -196.743361374043729
|
|||
|
@@ 4 3 -196.481678998472233
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0805 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0925 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9075 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7788
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | -0.694544 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.694544 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.049861 |
|
|||
|
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.049861 |
|
|||
|
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.049861 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.049861 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197071
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034103
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1992 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7474 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2526 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4539
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | 0.693848 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.693848 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.059293 |
|
|||
|
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.051228 |
|
|||
|
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.051228 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.059293 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9875
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196721
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036070
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.3199 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1913 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8087 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0438
|
|||
|
|
|||
|
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 | 14 | | -0.029861 |
|
|||
|
| 3 2 | 1 1 | 7 | | -0.029861 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.832472 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.363964 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.363964 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008748
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199809
|
|||
|
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= 1.150985
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.884704 24.074007
|
|||
|
2 0.889101 24.193671
|
|||
|
3 1.162693 31.638474
|
|||
|
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= 1.162693
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.884718 24.074407
|
|||
|
2 0.889110 24.193918
|
|||
|
3 1.162093 31.622162
|
|||
|
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= 1.162093
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.884717 24.074387
|
|||
|
2 0.889109 24.193900
|
|||
|
3 1.162124 31.623001
|
|||
|
|
|||
|
Converged root to diff. -0.000031 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -196.470539921012261
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0744 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1222 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8778 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8094
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | -0.694648 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.694648 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.049439 |
|
|||
|
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.049439 |
|
|||
|
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.049439 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.049439 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197101
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033928
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1939 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7805 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2195 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4828
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | 0.693967 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.693967 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.058875 |
|
|||
|
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.050853 |
|
|||
|
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.050853 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.058875 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196754
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035886
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.6230 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2060 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7940 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0454
|
|||
|
|
|||
|
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 | 14 | | -0.031128 |
|
|||
|
| 3 2 | 1 1 | 7 | | -0.031128 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.831127 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.365187 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.365187 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009077
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199794
|
|||
|
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= 0.889109
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.884459 24.067347
|
|||
|
2 0.888897 24.188112
|
|||
|
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= 0.888897
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.884459 24.067341
|
|||
|
2 0.888897 24.188106
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -196.743767262171502
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0673 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1538 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8462 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8425
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | -0.694760 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.694760 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.048993 |
|
|||
|
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.048993 |
|
|||
|
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.048993 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.048993 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9874
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197133
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033741
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1881 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8187 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1813 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5167
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | 0.694103 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.694103 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.058394 |
|
|||
|
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.050415 |
|
|||
|
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.050415 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.058394 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196793
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035672
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.884459
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.884454 24.067213
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -196.748210010642197
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0672 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1538 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8462 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8425
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | -0.694760 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.694760 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.048993 |
|
|||
|
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.048993 |
|
|||
|
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.048993 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.048993 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9874
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197133
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033741
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 21839
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.428752
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8622591906 23.4632661235
|
|||
|
2 0.8853547957 24.0917295087
|
|||
|
3 1.2155724238 33.0774082602
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -196.770404655084491
|
|||
|
@@ 4 2 -196.747309049935353
|
|||
|
@@ 4 3 -196.417091421821681
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4633 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1752 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1905 % / 0.6343 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9657
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | 0.700712 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.700712 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.024085 |
|
|||
|
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | -0.018979 |
|
|||
|
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.018979 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.024085 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9919
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199174
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018163
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0917 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0495 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1979 % / 0.7527 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2080
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | 0.701609 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.701609 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.028950 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.028950 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199047
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019499
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.0774 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3077 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0150 % / 99.6773 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0556
|
|||
|
|
|||
|
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 | 14 | | 0.037246 |
|
|||
|
| 3 2 | 1 1 | 7 | | 0.037246 |
|
|||
|
| 6 7 | 1 1 | 31 | | -0.011463 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.011463 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.444584 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.535952 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.535953 |
|
|||
|
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.444584 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9863
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011094
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199692
|
|||
|
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= 1.215572
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.861985 23.455805
|
|||
|
2 0.885126 24.085502
|
|||
|
3 1.227574 33.403980
|
|||
|
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= 1.227574
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.862009 23.456465
|
|||
|
2 0.885135 24.085749
|
|||
|
3 1.226942 33.386779
|
|||
|
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= 1.226942
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.862008 23.456430
|
|||
|
2 0.885134 24.085715
|
|||
|
3 1.226975 33.387689
|
|||
|
|
|||
|
Converged root to diff. -0.000033 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -196.405688821256973
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4564 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1838 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1889 % / 0.6273 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0233
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | 0.700740 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.700740 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.023861 |
|
|||
|
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | -0.018788 |
|
|||
|
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.018788 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.023861 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9919
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199182
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018069
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0857 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0597 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1962 % / 0.7440 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2641
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | 0.701644 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.701644 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.028721 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.028721 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199058
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019394
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.3877 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3468 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0149 % / 99.6383 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0590
|
|||
|
|
|||
|
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 | 14 | | 0.040182 |
|
|||
|
| 3 2 | 1 1 | 7 | | 0.040183 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.449426 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.531364 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.531370 |
|
|||
|
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.449426 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9858
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011778
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199653
|
|||
|
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= 0.885134
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.861640 23.446418
|
|||
|
2 0.884832 24.077508
|
|||
|
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= 0.884832
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.861640 23.446405
|
|||
|
2 0.884832 24.077495
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -196.747832168151149
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4464 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1950 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1869 % / 0.6181 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1008
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | 0.700777 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.700777 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.023554 |
|
|||
|
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | -0.018521 |
|
|||
|
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.018521 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.023554 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199193
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017944
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0775 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0744 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1938 % / 0.7318 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3459
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | 0.701694 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.701694 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.028393 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.028393 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199072
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019242
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.861640
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.861618 23.445824
|
|||
|
|
|||
|
Converged root to diff. 0.000021 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -196.771045635487468
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4458 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1957 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1868 % / 0.6176 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1053
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | 0.700779 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.700779 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.023544 |
|
|||
|
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | -0.018514 |
|
|||
|
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.018514 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.023544 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199194
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017937
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11962
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.232682
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5807780260 15.8037740061
|
|||
|
2 0.6168192449 16.7845054601
|
|||
|
3 1.2051017818 32.7924875969
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -197.051885819668371
|
|||
|
@@ 5 2 -197.015844600799653
|
|||
|
@@ 5 3 -196.427562063858034
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8038 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7987 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2013 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4989
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 56 | | 0.694889 |
|
|||
|
| 3 7 | 1 1 | 63 | | -0.694889 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.040476 |
|
|||
|
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.041554 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.066785 |
|
|||
|
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.041554 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.040476 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.066785 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9907
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196773
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035784
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7845 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5211 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4789 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2673
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 56 | | 0.693470 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.693470 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.047081 |
|
|||
|
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.041365 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.066305 |
|
|||
|
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.041365 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.047081 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.066305 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196490
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037304
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.7925 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 13.4801 %
|
|||
|
|
|||
|
Double Excitation Contribution : 86.5199 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3947
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 43 | | 0.130544 |
|
|||
|
| 5 1 | 1 2 | 15 | | -0.338932 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | -0.618728 |
|
|||
|
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.618728 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9474
|
|||
|
|
|||
|
Printed all single excitations greater than 0.073430
|
|||
|
|
|||
|
Printed all double excitations greater than 0.186032
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.205102
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.580729 15.802433
|
|||
|
2 0.616761 16.782913
|
|||
|
3 1.206600 32.833269
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.206600
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.580732 15.802521
|
|||
|
2 0.616765 16.783018
|
|||
|
3 1.206520 32.831079
|
|||
|
|
|||
|
Converged root to diff. 0.000080 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -196.426143861967120
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8025 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8037 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1963 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5033
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 56 | | 0.694908 |
|
|||
|
| 3 7 | 1 1 | 63 | | -0.694908 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.040413 |
|
|||
|
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.041525 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.066714 |
|
|||
|
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.041525 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.040413 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.066714 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9907
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196778
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035756
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7830 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5270 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4730 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2720
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 56 | | 0.693492 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.693492 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.047007 |
|
|||
|
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.041331 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.066228 |
|
|||
|
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.041331 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.047007 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.066228 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196496
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037272
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.8311 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 14.6263 %
|
|||
|
|
|||
|
Double Excitation Contribution : 85.3737 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4139
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 43 | | 0.131805 |
|
|||
|
| 5 1 | 1 2 | 15 | | -0.354524 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | -0.614479 |
|
|||
|
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.614479 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9477
|
|||
|
|
|||
|
Printed all single excitations greater than 0.076489
|
|||
|
|
|||
|
Printed all double excitations greater than 0.184796
|
|||
|
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= 0.616765
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.579848 15.778474
|
|||
|
2 0.615733 16.754959
|
|||
|
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= 0.615733
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.579847 15.778433
|
|||
|
2 0.615732 16.754912
|
|||
|
|
|||
|
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 -197.016932138849569
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7784 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8963 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1037 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5875
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 56 | | 0.695240 |
|
|||
|
| 3 7 | 1 1 | 63 | | -0.695240 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.039060 |
|
|||
|
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.040994 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.065255 |
|
|||
|
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.040994 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.039060 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.065255 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196872
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035235
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7549 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6370 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3630 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3605
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 56 | | 0.693886 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.693886 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.045500 |
|
|||
|
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.040736 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.064651 |
|
|||
|
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.040736 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.045500 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.064651 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196608
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036677
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.579847
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.579808 15.777384
|
|||
|
|
|||
|
Converged root to diff. 0.000039 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -197.052855638921272
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7774 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9008 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0992 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5917
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 56 | | 0.695257 |
|
|||
|
| 3 7 | 1 1 | 63 | | -0.695257 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.039001 |
|
|||
|
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.040965 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.065190 |
|
|||
|
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.040965 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.039001 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.065190 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196876
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035209
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 23855
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.189460
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5381919527 14.6449480041
|
|||
|
2 0.5659082591 15.3991470671
|
|||
|
3 1.1886193032 32.3439765374
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -197.094471892948349
|
|||
|
@@ 5 2 -197.066755586524891
|
|||
|
@@ 5 3 -196.444044542514547
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6449 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1718 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2489 % / 0.5793 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9427
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 56 | | 0.699915 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.699915 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.019323 |
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.020116 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.025875 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.020116 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.025875 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.019323 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9913
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199170
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018201
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3991 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0776 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2193 % / 0.7032 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3639
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 56 | | -0.702488 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.702488 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.024702 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.026253 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.024702 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.026253 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9948
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199075
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019209
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.3440 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6643 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4265 % / 7.9092 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3161
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 1 | 44 | | 0.225289 |
|
|||
|
| 5 1 | 1 2 | 15 | | 0.912146 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.183640 |
|
|||
|
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | 0.183640 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9748
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191483
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057743
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.188619
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.538189 14.644873
|
|||
|
2 0.565906 15.399073
|
|||
|
3 1.188620 32.343997
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -196.444043779423737
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6449 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1718 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2489 % / 0.5793 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9427
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 56 | | 0.699915 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.699915 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.019323 |
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.020116 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.025875 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.020116 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.025875 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.019323 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9913
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199170
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018201
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3991 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0776 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2193 % / 0.7032 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3639
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 56 | | -0.702488 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.702488 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.024702 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.026253 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.024702 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.026253 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9948
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199075
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019209
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.3440 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6643 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4265 % / 7.9092 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3161
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 1 | 44 | | 0.225289 |
|
|||
|
| 5 1 | 1 2 | 15 | | 0.912146 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.183640 |
|
|||
|
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | 0.183640 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9748
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191483
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057743
|
|||
|
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= 0.565906
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.537097 14.615153
|
|||
|
2 0.564896 15.371595
|
|||
|
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= 0.564896
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.537095 14.615092
|
|||
|
2 0.564894 15.371534
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -197.067770330076769
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6151 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1983 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2405 % / 0.5611 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1239
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 56 | | 0.700006 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.700006 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.018674 |
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.019464 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.025189 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.019464 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.025189 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.018674 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9913
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199197
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017907
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3715 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1069 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2123 % / 0.6808 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5343
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 56 | | -0.702592 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.702592 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.023986 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.025537 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.023986 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.025537 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9948
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199105
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018901
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.537095
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.537060 14.614159
|
|||
|
|
|||
|
Converged root to diff. 0.000034 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -197.095603372907647
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6142 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1993 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2402 % / 0.5605 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1305
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 56 | | 0.700010 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.700010 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.018655 |
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.019443 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.025165 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.019443 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.025165 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.018655 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9913
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199198
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017897
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.392345
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5576464906 15.1743329096
|
|||
|
2 0.6828293217 18.5807310225
|
|||
|
3 1.1675966716 31.7719216321
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -197.075017355046327
|
|||
|
@@ 6 2 -196.949834523967695
|
|||
|
@@ 6 3 -196.465067174106650
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1743 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7266 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2734 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4359
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 39 | | 0.967684 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.038751 |
|
|||
|
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.038137 |
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.082162 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.061310 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196699
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036185
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5807 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0370 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9630 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9227
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 40 | | 0.963576 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.095437 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.074013 |
|
|||
|
| 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.040473 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195997
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039815
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.7719 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2340 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7660 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0484
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 32 | | 0.032439 |
|
|||
|
| 5 2 | 1 1 | 15 | | 0.034113 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.588002 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | -0.761489 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9632
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009676
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199766
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.167597
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.557190 15.161921
|
|||
|
2 0.682381 18.568527
|
|||
|
3 1.184051 32.219664
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.184051
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.557219 15.162708
|
|||
|
2 0.682409 18.569290
|
|||
|
3 1.182944 32.189552
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.182944
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.557217 15.162642
|
|||
|
2 0.682406 18.569219
|
|||
|
3 1.183015 32.191489
|
|||
|
|
|||
|
Converged root to diff. -0.000071 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -196.449648363432431
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1626 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7685 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2315 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4722
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 39 | | 0.967839 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.038452 |
|
|||
|
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.037905 |
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.081225 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.060416 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196742
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035953
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5692 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1069 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8931 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9685
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 40 | | 0.963864 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.094349 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.072934 |
|
|||
|
| 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.040147 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196068
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039462
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.1915 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3177 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6823 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0565
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 32 | | 0.036009 |
|
|||
|
| 5 2 | 1 1 | 15 | | 0.041317 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.603352 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | -0.748364 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9629
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011273
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199682
|
|||
|
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= 0.682406
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.556459 15.142024
|
|||
|
2 0.681649 18.548621
|
|||
|
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= 0.681649
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.556458 15.141992
|
|||
|
2 0.681648 18.548586
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -196.951015848535633
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1420 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8483 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1517 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5434
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 39 | | 0.968136 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.037862 |
|
|||
|
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.037437 |
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.079466 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.058767 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196823
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035506
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5486 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2357 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7643 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0562
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 40 | | 0.964394 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.092302 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.070929 |
|
|||
|
| 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.039512 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9722
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196200
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038804
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.556458
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.556310 15.137962
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.556310
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.556310 15.137956
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -197.076354179735489
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1380 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8649 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1351 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5585
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 39 | | 0.968212 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.037737 |
|
|||
|
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.037338 |
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.079105 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.058432 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196840
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035413
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.385545
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5373588928 14.6222792917
|
|||
|
2 0.6738417070 18.3361655863
|
|||
|
3 1.1476843915 31.2300809281
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -197.095304952825103
|
|||
|
@@ 6 2 -196.958822138648515
|
|||
|
@@ 6 3 -196.484979454193336
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6223 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0277 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2576 % / 0.7146 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0921
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 39 | | 0.987405 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.019971 |
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.037389 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.024405 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.031620 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199025
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019721
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.3362 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8327 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2922 % / 0.8750 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2016
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 40 | | 0.986756 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.043067 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.030102 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.038189 |
|
|||
|
| 1 5 6 5 | 9 10 1 1 | 47 50 | (-) 6419 | 0.021891 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198829
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021608
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.2301 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2541 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 6.0613 % / 93.6847 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0505
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 40 | | 0.032800 |
|
|||
|
| 1 6 | 3 1 | 41 | | 0.010083 |
|
|||
|
| 2 5 | 1 1 | 32 | | -0.030135 |
|
|||
|
| 4 7 | 1 1 | 52 | | 0.010083 |
|
|||
|
| 5 2 | 1 1 | 15 | | 0.015717 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | 0.400792 |
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.310985 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.240084 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | -0.790239 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9705
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010081
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199746
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.147684
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.536855 14.608564
|
|||
|
2 0.673309 18.321661
|
|||
|
3 1.164501 31.687679
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.164501
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.536886 14.609412
|
|||
|
2 0.673342 18.322569
|
|||
|
3 1.163404 31.657845
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.163404
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.536883 14.609318
|
|||
|
2 0.673338 18.322455
|
|||
|
3 1.163476 31.659798
|
|||
|
|
|||
|
Converged root to diff. -0.000072 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -196.469187634328051
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6093 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0415 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2540 % / 0.7045 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1649
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 39 | | 0.987453 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.019818 |
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.036916 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.023966 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.031163 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199039
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019581
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.3225 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8559 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2860 % / 0.8581 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2953
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 40 | | 0.986841 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.042495 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.029561 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.037630 |
|
|||
|
| 1 5 6 5 | 9 10 1 1 | 47 50 | (-) 6419 | 0.021686 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198853
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021393
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.6598 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2785 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 6.9205 % / 92.8011 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0528
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 40 | | 0.029736 |
|
|||
|
| 2 5 | 1 1 | 32 | | -0.034336 |
|
|||
|
| 5 2 | 1 1 | 15 | | 0.020608 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | 0.379462 |
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.328150 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.256566 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | -0.787319 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9695
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010554
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199721
|
|||
|
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= 0.673338
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.536103 14.588093
|
|||
|
2 0.672503 18.299747
|
|||
|
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= 0.672503
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.536101 14.588040
|
|||
|
2 0.672501 18.299683
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -196.960162851593907
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5880 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0654 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2477 % / 0.6869 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2958
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 39 | | 0.987538 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.019537 |
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.036103 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.023235 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.030376 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199063
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019334
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2997 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8949 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2757 % / 0.8294 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4600
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 40 | | 0.986985 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.041505 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.028635 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.036667 |
|
|||
|
| 1 5 6 5 | 9 10 1 1 | 47 50 | (-) 6419 | 0.021321 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198892
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021024
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.536101
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.535931 14.583414
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.535931
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.535930 14.583404
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -197.096733578233540
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5834 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0710 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2462 % / 0.6828 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3267
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 39 | | 0.987563 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.019470 |
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.035917 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.023071 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.030198 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199069
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019277
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.392345
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5576464906 15.1743329096
|
|||
|
2 0.6828293217 18.5807310225
|
|||
|
3 1.1675966716 31.7719216321
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -197.075017355046327
|
|||
|
@@ 7 2 -196.949834523967695
|
|||
|
@@ 7 3 -196.465067174106650
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1743 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7266 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2734 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4359
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 42 | | 0.967684 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.038137 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.061310 |
|
|||
|
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.038751 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.082162 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196699
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036185
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5807 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0370 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9630 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9227
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 43 | | 0.963576 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.040473 |
|
|||
|
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.074013 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.095437 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195997
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039815
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.7719 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2340 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7660 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0484
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 32 | | 0.032439 |
|
|||
|
| 5 3 | 1 1 | 18 | | 0.034113 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.588002 |
|
|||
|
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | -0.761489 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9632
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009676
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199766
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.167597
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.557190 15.161921
|
|||
|
2 0.682381 18.568527
|
|||
|
3 1.184051 32.219664
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.184051
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.557219 15.162708
|
|||
|
2 0.682409 18.569290
|
|||
|
3 1.182944 32.189552
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.182944
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.557217 15.162642
|
|||
|
2 0.682406 18.569219
|
|||
|
3 1.183015 32.191489
|
|||
|
|
|||
|
Converged root to diff. -0.000071 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -196.449648363432402
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1626 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7685 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2315 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4722
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 42 | | 0.967839 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.037905 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.060416 |
|
|||
|
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.038452 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.081225 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196742
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035953
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5692 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1069 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8931 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9685
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 43 | | 0.963864 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.040147 |
|
|||
|
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.072934 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.094349 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196068
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039462
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.1915 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3177 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6823 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0565
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 32 | | 0.036009 |
|
|||
|
| 5 3 | 1 1 | 18 | | 0.041317 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.603352 |
|
|||
|
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | -0.748364 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9629
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011273
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199682
|
|||
|
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= 0.682406
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.556459 15.142024
|
|||
|
2 0.681649 18.548621
|
|||
|
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= 0.681649
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.556458 15.141992
|
|||
|
2 0.681648 18.548586
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -196.951015848535633
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1420 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8483 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1517 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5434
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 42 | | 0.968136 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.037437 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.058767 |
|
|||
|
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.037862 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.079466 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196823
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035506
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5486 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2357 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7643 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0562
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 43 | | 0.964394 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.039512 |
|
|||
|
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.070929 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.092302 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9722
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196200
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038804
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.556458
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.556310 15.137962
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.556310
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.556310 15.137956
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -197.076354179735461
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1380 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8649 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1351 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5585
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 42 | | 0.968212 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.037338 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.058432 |
|
|||
|
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.037737 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.079105 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196840
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035413
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.385545
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5373588928 14.6222792917
|
|||
|
2 0.6738417070 18.3361655863
|
|||
|
3 1.1476843915 31.2300809281
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -197.095304952825103
|
|||
|
@@ 7 2 -196.958822138648515
|
|||
|
@@ 7 3 -196.484979454193365
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6223 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0277 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2576 % / 0.7146 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0921
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 42 | | 0.987405 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.024405 |
|
|||
|
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.019971 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.031620 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.037389 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199025
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019721
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.3362 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8327 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2922 % / 0.8750 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2016
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 43 | | 0.986756 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.030102 |
|
|||
|
| 3 5 5 5 | 4 14 1 1 | 35 54 | (-) 8621 | 0.021891 |
|
|||
|
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.038189 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.043067 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198829
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021608
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.2301 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2541 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 6.0613 % / 93.6847 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0505
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 43 | | 0.032800 |
|
|||
|
| 1 7 | 3 1 | 44 | | -0.010083 |
|
|||
|
| 3 5 | 1 1 | 32 | | -0.030135 |
|
|||
|
| 4 6 | 1 1 | 39 | | 0.010083 |
|
|||
|
| 5 3 | 1 1 | 18 | | 0.015717 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.310985 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | 0.240084 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | 0.400792 |
|
|||
|
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | -0.790239 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9705
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010081
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199746
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.147684
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.536855 14.608564
|
|||
|
2 0.673309 18.321661
|
|||
|
3 1.164501 31.687679
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.164501
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.536886 14.609412
|
|||
|
2 0.673342 18.322569
|
|||
|
3 1.163404 31.657845
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.163404
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.536883 14.609318
|
|||
|
2 0.673338 18.322455
|
|||
|
3 1.163476 31.659798
|
|||
|
|
|||
|
Converged root to diff. -0.000072 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -196.469187634328051
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6093 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0415 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2540 % / 0.7045 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1649
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 42 | | 0.987453 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.023966 |
|
|||
|
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.019818 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.031163 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.036916 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199039
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019581
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.3225 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8559 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2860 % / 0.8581 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2953
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 43 | | 0.986841 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.029561 |
|
|||
|
| 3 5 5 5 | 4 14 1 1 | 35 54 | (-) 8621 | 0.021686 |
|
|||
|
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.037630 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.042495 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198853
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021393
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.6598 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2785 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 6.9205 % / 92.8011 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0528
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 43 | | 0.029736 |
|
|||
|
| 3 5 | 1 1 | 32 | | -0.034336 |
|
|||
|
| 5 3 | 1 1 | 18 | | 0.020608 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.328150 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | 0.256566 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | 0.379462 |
|
|||
|
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | -0.787319 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9695
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010554
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199721
|
|||
|
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= 0.673338
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.536103 14.588093
|
|||
|
2 0.672503 18.299747
|
|||
|
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= 0.672503
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.536101 14.588040
|
|||
|
2 0.672501 18.299683
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -196.960162851593907
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5880 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0654 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2477 % / 0.6869 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2958
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 42 | | 0.987538 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.023235 |
|
|||
|
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.019537 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.030376 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.036103 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199063
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019334
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2997 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8949 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2757 % / 0.8294 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4600
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 43 | | 0.986985 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.028635 |
|
|||
|
| 3 5 5 5 | 4 14 1 1 | 35 54 | (-) 8621 | 0.021321 |
|
|||
|
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.036667 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.041505 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198892
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021024
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.536101
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.535931 14.583414
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.535931
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.535930 14.583404
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -197.096733578233511
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5834 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0710 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2462 % / 0.6828 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3267
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 42 | | 0.987563 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.023071 |
|
|||
|
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.019470 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.030198 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.035917 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199069
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019277
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10938
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.415222
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5811592989 15.8141489708
|
|||
|
2 0.5857651334 15.9394801024
|
|||
|
3 1.1572969709 31.4916525213
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.051504546719684
|
|||
|
@@ 8 2 -197.046898712242864
|
|||
|
@@ 8 3 -196.475366874724216
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8141 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7612 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2388 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4659
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 31 | | 0.694754 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.694755 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.058447 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.049958 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.049958 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.058447 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196735
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035993
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9395 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8951 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1049 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5864
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 31 | | -0.695135 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.695135 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.058437 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.047324 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.047324 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.058437 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196871
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035241
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.4917 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0073 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9927 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0086
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 2 1 | 32 | | 0.005017 |
|
|||
|
| 2 7 | 3 1 | 33 | | -0.003033 |
|
|||
|
| 3 6 | 2 1 | 25 | | 0.005017 |
|
|||
|
| 3 6 | 3 1 | 26 | | -0.003033 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.668255 |
|
|||
|
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.668079 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9450
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199993
|
|||
|
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= 1.157297
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.580638 15.799953
|
|||
|
2 0.585227 15.924842
|
|||
|
3 1.176085 32.002909
|
|||
|
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= 1.176085
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.580670 15.800834
|
|||
|
2 0.585261 15.925750
|
|||
|
3 1.174828 31.968707
|
|||
|
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= 1.174828
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.580667 15.800762
|
|||
|
2 0.585258 15.925675
|
|||
|
3 1.174913 31.971010
|
|||
|
|
|||
|
Converged root to diff. -0.000085 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -196.457750805353754
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8008 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8096 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1904 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5085
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 31 | | 0.694928 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.694928 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.057700 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.049219 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.049219 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.057700 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196784
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035724
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9257 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9418 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0582 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6302
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 31 | | -0.695303 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.695302 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.057679 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.046594 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.046594 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.057679 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9889
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196918
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034975
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.9710 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0076 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9924 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0087
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 2 1 | 32 | | 0.005110 |
|
|||
|
| 2 7 | 3 1 | 33 | | -0.003048 |
|
|||
|
| 3 6 | 2 1 | 25 | | 0.005111 |
|
|||
|
| 3 6 | 3 1 | 26 | | -0.003048 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.667610 |
|
|||
|
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.667395 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9440
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199992
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.585258
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.579812 15.777476
|
|||
|
2 0.584373 15.901604
|
|||
|
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= 0.584373
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.579810 15.777442
|
|||
|
2 0.584372 15.901568
|
|||
|
|
|||
|
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 -197.048291960021743
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7774 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9004 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0996 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5913
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 31 | | 0.695255 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.695255 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.056324 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.047868 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.047868 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.056324 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196876
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035211
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9016 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0295 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9705 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7153
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 31 | | -0.695618 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.695618 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.056283 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.045265 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.045265 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.056283 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197007
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034470
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.579810
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.579804 15.777266
|
|||
|
|
|||
|
Converged root to diff. 0.000006 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -197.052859975255984
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7773 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9004 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0996 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5913
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 31 | | 0.695255 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.695255 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.056324 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.047868 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.047868 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.056324 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196876
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035211
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 21839
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.401816
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5663874109 15.4121854500
|
|||
|
2 0.5882540699 16.0072075100
|
|||
|
3 1.1478522948 31.2346498088
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.066276434753945
|
|||
|
@@ 8 2 -197.044409775731594
|
|||
|
@@ 8 3 -196.484811550911644
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4122 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0644 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2224 % / 0.7132 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2900
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 31 | | 0.702441 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.702441 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.027418 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.024185 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.024185 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.027418 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9947
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199062
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019345
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0072 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9917 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2406 % / 0.7677 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9084
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 31 | | -0.702638 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.702638 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.027538 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.025449 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.025449 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.027538 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9951
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198989
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020083
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.2346 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0031 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0570 % / 99.9399 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0055
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 31 | | 0.002286 |
|
|||
|
| 2 7 | 2 1 | 32 | | 0.001757 |
|
|||
|
| 2 7 | 3 1 | 33 | | -0.001539 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.002286 |
|
|||
|
| 3 6 | 2 1 | 25 | | 0.001757 |
|
|||
|
| 3 6 | 3 1 | 26 | | -0.001539 |
|
|||
|
| 6 3 | 1 1 | 14 | | -0.002109 |
|
|||
|
| 7 2 | 1 1 | 7 | | -0.002109 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.694196 |
|
|||
|
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.694196 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001106
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199997
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.147852
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.565824 15.396850
|
|||
|
2 0.587716 15.992558
|
|||
|
3 1.165863 31.724744
|
|||
|
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= 1.165863
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.565859 15.397796
|
|||
|
2 0.587749 15.993457
|
|||
|
3 1.164688 31.692765
|
|||
|
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= 1.164688
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.565855 15.397694
|
|||
|
2 0.587745 15.993354
|
|||
|
3 1.164765 31.694863
|
|||
|
|
|||
|
Converged root to diff. -0.000077 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -196.467899030217865
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3977 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0790 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2189 % / 0.7021 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3718
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 31 | | 0.702492 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.702492 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.027058 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.023824 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.023824 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.027058 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9948
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199077
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019194
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9934 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0076 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2367 % / 0.7557 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9884
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 31 | | -0.702694 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.702694 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.027163 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.025073 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.025073 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.027163 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9951
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199005
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019924
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.6949 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0033 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0596 % / 99.9371 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0058
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 31 | | 0.002429 |
|
|||
|
| 2 7 | 2 1 | 32 | | 0.001820 |
|
|||
|
| 2 7 | 3 1 | 33 | | -0.001555 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.002429 |
|
|||
|
| 3 6 | 2 1 | 25 | | 0.001820 |
|
|||
|
| 3 6 | 3 1 | 26 | | -0.001555 |
|
|||
|
| 6 3 | 1 1 | 14 | | -0.002205 |
|
|||
|
| 7 2 | 1 1 | 7 | | -0.002205 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.693648 |
|
|||
|
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.693648 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9810
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001155
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199997
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.587745
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.564924 15.372357
|
|||
|
2 0.586858 15.969214
|
|||
|
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= 0.586858
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.564922 15.372303
|
|||
|
2 0.586856 15.969160
|
|||
|
|
|||
|
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 -197.045807984793043
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3723 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1061 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2125 % / 0.6815 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5292
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 31 | | 0.702589 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.702589 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.026395 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.023169 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.023169 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.026395 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9949
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199104
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018910
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9692 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0373 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2296 % / 0.7332 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1425
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 31 | | -0.702800 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.702800 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.026481 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.024385 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.024385 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.026481 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9952
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199035
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019624
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.564922
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.564897 15.371617
|
|||
|
|
|||
|
Converged root to diff. 0.000025 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -197.067767300819668
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3716 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1069 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2123 % / 0.6808 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5342
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 31 | | 0.702592 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.702592 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.026375 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.023150 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.023150 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.026375 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9949
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199105
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018901
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -197.1454192456
|
|||
|
Total MP2 energy: -197.6184180312
|
|||
|
Total CC2 energy: -197.6200865125
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.8889396 | 24.18928 | 195099.696 | 98.19 |
|
|||
|
| ^1Ag | 2 | 1.0092565 | 27.46327 | 221506.201 | 97.46 |
|
|||
|
| ^1Ag | 3 | 1.3193719 | 35.90194 | 289568.669 | 96.89 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.8256206 | 22.46628 | 181202.785 | 99.45 |
|
|||
|
| ^3Ag | 2 | 0.8601867 | 23.40687 | 188789.159 | 99.34 |
|
|||
|
| ^3Ag | 3 | 1.2290696 | 33.44469 | 269749.598 | 99.10 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.5212219 | 14.18317 | 114394.979 | 96.92 |
|
|||
|
| ^1B3u | 2 | 1.2830302 | 34.91303 | 281592.574 | 97.40 |
|
|||
|
| ^1B3u | 3 | 1.3041733 | 35.48836 | 286232.941 | 96.94 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.5021451 | 13.66406 | 110208.116 | 98.97 |
|
|||
|
| ^3B3u | 2 | 1.2324469 | 33.53659 | 270490.834 | 99.25 |
|
|||
|
| ^3B3u | 3 | 1.2954472 | 35.25091 | 284317.796 | 99.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.5212219 | 14.18317 | 114394.979 | 96.92 |
|
|||
|
| ^1B2u | 2 | 1.2830302 | 34.91303 | 281592.574 | 97.40 |
|
|||
|
| ^1B2u | 3 | 1.3041733 | 35.48836 | 286232.941 | 96.94 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.5021451 | 13.66406 | 110208.116 | 98.97 |
|
|||
|
| ^3B2u | 2 | 1.2324469 | 33.53659 | 270490.834 | 99.25 |
|
|||
|
| ^3B2u | 3 | 1.2954472 | 35.25091 | 284317.796 | 99.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.8835591 | 24.04287 | 193918.813 | 97.91 |
|
|||
|
| ^1B1g | 2 | 0.8889386 | 24.18925 | 195099.481 | 97.74 |
|
|||
|
| ^1B1g | 3 | 1.4773078 | 40.19959 | 324231.588 | 95.37 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.8601868 | 23.40687 | 188789.184 | 99.34 |
|
|||
|
| ^3B1g | 2 | 0.8842948 | 24.06288 | 194080.266 | 99.27 |
|
|||
|
| ^3B1g | 3 | 1.4641166 | 39.84064 | 321336.442 | 98.54 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.5771616 | 15.70537 | 126672.322 | 97.67 |
|
|||
|
| ^1B1u | 2 | 0.6122266 | 16.65953 | 134368.204 | 97.43 |
|
|||
|
| ^1B1u | 3 | 1.2250055 | 33.33409 | 268857.625 | 96.29 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.5338018 | 14.52549 | 117155.960 | 99.32 |
|
|||
|
| ^3B1u | 2 | 0.5613329 | 15.27465 | 123198.331 | 99.25 |
|
|||
|
| ^3B1u | 3 | 1.1850720 | 32.24745 | 260093.242 | 98.89 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.5534030 | 15.05886 | 121457.923 | 97.62 |
|
|||
|
| ^1B2g | 2 | 0.6775419 | 18.43685 | 148703.248 | 97.19 |
|
|||
|
| ^1B2g | 3 | 1.4199306 | 38.63828 | 311638.752 | 95.57 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.5324420 | 14.48848 | 116857.514 | 99.22 |
|
|||
|
| ^3B2g | 2 | 0.6677398 | 18.17012 | 146551.951 | 99.09 |
|
|||
|
| ^3B2g | 3 | 1.4011104 | 38.12615 | 307508.180 | 98.81 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.5534030 | 15.05886 | 121457.923 | 97.62 |
|
|||
|
| ^1B3g | 2 | 0.6775419 | 18.43685 | 148703.248 | 97.19 |
|
|||
|
| ^1B3g | 3 | 1.4199306 | 38.63828 | 311638.752 | 95.57 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.5324420 | 14.48848 | 116857.514 | 99.22 |
|
|||
|
| ^3B3g | 2 | 0.6677398 | 18.17012 | 146551.951 | 99.09 |
|
|||
|
| ^3B3g | 3 | 1.4011104 | 38.12615 | 307508.180 | 98.81 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.5771620 | 15.70538 | 126672.425 | 97.67 |
|
|||
|
| ^1Au | 2 | 0.5814506 | 15.82207 | 127613.645 | 97.73 |
|
|||
|
| ^1Au | 3 | 1.7895374 | 48.69579 | 392758.048 | 95.47 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.5613317 | 15.27461 | 123198.065 | 99.25 |
|
|||
|
| ^3Au | 2 | 0.5835347 | 15.87879 | 128071.058 | 99.20 |
|
|||
|
| ^3Au | 3 | 1.7741942 | 48.27828 | 389390.608 | 98.57 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -196.7311468832
|
|||
|
2 ^1Ag -196.6108299928
|
|||
|
3 ^1Ag -196.3007145659
|
|||
|
1 ^3Ag -196.7944658675
|
|||
|
2 ^3Ag -196.7598998050
|
|||
|
3 ^3Ag -196.3910168997
|
|||
|
1 ^1B3u -197.0988646319
|
|||
|
2 ^1B3u -196.3370563296
|
|||
|
3 ^1B3u -196.3159132601
|
|||
|
1 ^3B3u -197.1179413818
|
|||
|
2 ^3B3u -196.3876395774
|
|||
|
3 ^3B3u -196.3246393044
|
|||
|
1 ^1B2u -197.0988646319
|
|||
|
2 ^1B2u -196.3370563296
|
|||
|
3 ^1B2u -196.3159132601
|
|||
|
1 ^3B2u -197.1179413818
|
|||
|
2 ^3B2u -196.3876395774
|
|||
|
3 ^3B2u -196.3246393044
|
|||
|
1 ^1B1g -196.7365273805
|
|||
|
2 ^1B1g -196.7311478632
|
|||
|
3 ^1B1g -196.1427786821
|
|||
|
1 ^3B1g -196.7598996897
|
|||
|
2 ^3B1g -196.7357917445
|
|||
|
3 ^3B1g -196.1559699393
|
|||
|
1 ^1B1u -197.0429249387
|
|||
|
2 ^1B1u -197.0078599204
|
|||
|
3 ^1B1u -196.3950810267
|
|||
|
1 ^3B1u -197.0862846790
|
|||
|
2 ^3B1u -197.0587536093
|
|||
|
3 ^3B1u -196.4350144946
|
|||
|
1 ^1B2g -197.0666834921
|
|||
|
2 ^1B2g -196.9425446549
|
|||
|
3 ^1B2g -196.2001558687
|
|||
|
1 ^3B2g -197.0876444968
|
|||
|
2 ^3B2g -196.9523466865
|
|||
|
3 ^3B2g -196.2189761394
|
|||
|
1 ^1B3g -197.0666834921
|
|||
|
2 ^1B3g -196.9425446549
|
|||
|
3 ^1B3g -196.2001558687
|
|||
|
1 ^3B3g -197.0876444968
|
|||
|
2 ^3B3g -196.9523466865
|
|||
|
3 ^3B3g -196.2189761394
|
|||
|
1 ^1Au -197.0429244704
|
|||
|
2 ^1Au -197.0386359575
|
|||
|
3 ^1Au -195.8305491549
|
|||
|
1 ^3Au -197.0587548201
|
|||
|
2 ^3Au -197.0365518327
|
|||
|
3 ^3Au -195.8458923419
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -197.1454192456
|
|||
|
Total RSTAR energy: -197.6200865125
|
|||
|
Total CCSD energy: -197.6234270250
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.8875759 | 24.15217 | 194800.382 | 97.90 |
|
|||
|
| ^1Ag | 2 | 1.0161353 | 27.65045 | 223015.924 | 97.43 |
|
|||
|
| ^1Ag | 3 | 1.3200597 | 35.92065 | 289719.611 | 94.27 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.8245289 | 22.43657 | 180963.166 | 99.45 |
|
|||
|
| ^3Ag | 2 | 0.8595661 | 23.38998 | 188652.951 | 99.32 |
|
|||
|
| ^3Ag | 3 | 1.2283173 | 33.42421 | 269584.492 | 99.03 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.5279481 | 14.36620 | 115871.203 | 96.96 |
|
|||
|
| ^1B3u | 2 | 1.2832203 | 34.91820 | 281634.301 | 96.33 |
|
|||
|
| ^1B3u | 3 | 1.3034805 | 35.46951 | 286080.904 | 95.73 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.5083756 | 13.83360 | 111575.539 | 99.08 |
|
|||
|
| ^3B3u | 2 | 1.2326836 | 33.54303 | 270542.786 | 99.12 |
|
|||
|
| ^3B3u | 3 | 1.2944909 | 35.22489 | 284107.916 | 98.69 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.5279481 | 14.36620 | 115871.203 | 96.96 |
|
|||
|
| ^1B2u | 2 | 1.2832203 | 34.91820 | 281634.301 | 96.33 |
|
|||
|
| ^1B2u | 3 | 1.3034805 | 35.46951 | 286080.904 | 95.73 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.5083756 | 13.83360 | 111575.539 | 99.08 |
|
|||
|
| ^3B2u | 2 | 1.2326836 | 33.54303 | 270542.786 | 99.12 |
|
|||
|
| ^3B2u | 3 | 1.2944909 | 35.22489 | 284107.916 | 98.69 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.8827720 | 24.02145 | 193746.048 | 97.60 |
|
|||
|
| ^1B1g | 2 | 0.8875756 | 24.15216 | 194800.321 | 97.31 |
|
|||
|
| ^1B1g | 3 | 1.3654138 | 37.15480 | 299673.685 | 2.20 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.8595680 | 23.39003 | 188653.358 | 99.32 |
|
|||
|
| ^3B1g | 2 | 0.8830553 | 24.02916 | 193808.235 | 99.22 |
|
|||
|
| ^3B1g | 3 | 1.4287518 | 38.87832 | 313574.779 | 29.95 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.5778777 | 15.72485 | 126829.483 | 97.40 |
|
|||
|
| ^1B1u | 2 | 0.6141309 | 16.71135 | 134786.156 | 97.21 |
|
|||
|
| ^1B1u | 3 | 1.2326818 | 33.54298 | 270542.386 | 95.80 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.5341167 | 14.53406 | 117225.069 | 99.33 |
|
|||
|
| ^3B1u | 2 | 0.5624294 | 15.30448 | 123438.988 | 99.26 |
|
|||
|
| ^3B1u | 3 | 1.1894598 | 32.36685 | 261056.242 | 98.92 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.5547231 | 15.09478 | 121747.640 | 97.38 |
|
|||
|
| ^1B2g | 2 | 0.6798873 | 18.50067 | 149218.011 | 96.98 |
|
|||
|
| ^1B2g | 3 | 1.3923453 | 37.88764 | 305584.467 | 49.48 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.5338985 | 14.52812 | 117177.173 | 99.23 |
|
|||
|
| ^3B2g | 2 | 0.6700061 | 18.23179 | 147049.336 | 99.12 |
|
|||
|
| ^3B2g | 3 | 1.3855447 | 37.70259 | 304091.911 | 64.16 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.5547231 | 15.09478 | 121747.640 | 97.38 |
|
|||
|
| ^1B3g | 2 | 0.6798873 | 18.50067 | 149218.011 | 96.98 |
|
|||
|
| ^1B3g | 3 | 1.3923453 | 37.88764 | 305584.467 | 49.48 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.5338985 | 14.52812 | 117177.173 | 99.23 |
|
|||
|
| ^3B3g | 2 | 0.6700061 | 18.23179 | 147049.336 | 99.12 |
|
|||
|
| ^3B3g | 3 | 1.3855447 | 37.70259 | 304091.911 | 64.16 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.5778781 | 15.72486 | 126829.573 | 97.40 |
|
|||
|
| ^1Au | 2 | 0.5822951 | 15.84505 | 127798.991 | 97.51 |
|
|||
|
| ^1Au | 3 | 1.4152224 | 38.51016 | 310605.409 | 0.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.5624311 | 15.30453 | 123439.362 | 99.26 |
|
|||
|
| ^3Au | 2 | 0.5845906 | 15.90752 | 128302.816 | 99.20 |
|
|||
|
| ^3Au | 3 | 1.4018160 | 38.14535 | 307663.045 | 0.01 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -196.7358511713
|
|||
|
2 ^1Ag -196.6072916998
|
|||
|
3 ^1Ag -196.3033673357
|
|||
|
1 ^3Ag -196.7988981640
|
|||
|
2 ^3Ag -196.7638609244
|
|||
|
3 ^3Ag -196.3951096903
|
|||
|
1 ^1B3u -197.0954789732
|
|||
|
2 ^1B3u -196.3402067205
|
|||
|
3 ^1B3u -196.3199465057
|
|||
|
1 ^3B3u -197.1150514565
|
|||
|
2 ^3B3u -196.3907433815
|
|||
|
3 ^3B3u -196.3289360981
|
|||
|
1 ^1B2u -197.0954789732
|
|||
|
2 ^1B2u -196.3402067205
|
|||
|
3 ^1B2u -196.3199465057
|
|||
|
1 ^3B2u -197.1150514565
|
|||
|
2 ^3B2u -196.3907433815
|
|||
|
3 ^3B2u -196.3289360981
|
|||
|
1 ^1B1g -196.7406550682
|
|||
|
2 ^1B1g -196.7358514487
|
|||
|
3 ^1B1g -196.2580132365
|
|||
|
1 ^3B1g -196.7638590729
|
|||
|
2 ^3B1g -196.7403717238
|
|||
|
3 ^3B1g -196.1946751938
|
|||
|
1 ^1B1u -197.0455493734
|
|||
|
2 ^1B1u -197.0092961063
|
|||
|
3 ^1B1u -196.3907452009
|
|||
|
1 ^3B1u -197.0893103035
|
|||
|
2 ^3B1u -197.0609976094
|
|||
|
3 ^3B1u -196.4339672536
|
|||
|
1 ^1B2g -197.0687039544
|
|||
|
2 ^1B2g -196.9435397343
|
|||
|
3 ^1B2g -196.2310817341
|
|||
|
1 ^3B2g -197.0895285378
|
|||
|
2 ^3B2g -196.9534209434
|
|||
|
3 ^3B2g -196.2378823190
|
|||
|
1 ^1B3g -197.0687039544
|
|||
|
2 ^1B3g -196.9435397343
|
|||
|
3 ^1B3g -196.2310817341
|
|||
|
1 ^3B3g -197.0895285378
|
|||
|
2 ^3B3g -196.9534209434
|
|||
|
3 ^3B3g -196.2378823190
|
|||
|
1 ^1Au -197.0455489661
|
|||
|
2 ^1Au -197.0411319719
|
|||
|
3 ^1Au -196.2082046367
|
|||
|
1 ^3Au -197.0609959033
|
|||
|
2 ^3Au -197.0388363772
|
|||
|
3 ^3Au -196.2216110354
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -197.1454192456
|
|||
|
Total RSTAR energy: -197.6234270250
|
|||
|
Total CC3 energy: -197.6326638457
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.8888976 | 24.18813 | 195090.475 | 97.56 |
|
|||
|
| ^1Ag | 2 | 1.0160536 | 27.64822 | 222997.986 | 96.82 |
|
|||
|
| ^1Ag | 3 | 1.1881022 | 32.32991 | 260758.295 | 1.68 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.8273864 | 22.51433 | 181590.317 | 99.36 |
|
|||
|
| ^3Ag | 2 | 0.8616177 | 23.44581 | 189103.230 | 99.20 |
|
|||
|
| ^3Ag | 3 | 1.2249938 | 33.33378 | 268855.050 | 66.54 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.5303602 | 14.43183 | 116400.605 | 96.18 |
|
|||
|
| ^1B3u | 2 | 1.1781021 | 32.05779 | 258563.529 | 0.40 |
|
|||
|
| ^1B3u | 3 | 1.2728877 | 34.63704 | 279366.558 | 67.99 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.5113687 | 13.91505 | 112232.462 | 98.83 |
|
|||
|
| ^3B3u | 2 | 1.1473075 | 31.21983 | 251804.897 | 0.16 |
|
|||
|
| ^3B3u | 3 | 1.1842492 | 32.22506 | 259912.646 | 12.23 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.5303602 | 14.43183 | 116400.605 | 96.18 |
|
|||
|
| ^1B2u | 2 | 1.1781021 | 32.05779 | 258563.529 | 0.40 |
|
|||
|
| ^1B2u | 3 | 1.2728877 | 34.63704 | 279366.558 | 67.99 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.5113687 | 13.91505 | 112232.462 | 98.83 |
|
|||
|
| ^3B2u | 2 | 1.1473075 | 31.21983 | 251804.897 | 0.16 |
|
|||
|
| ^3B2u | 3 | 1.1842492 | 32.22506 | 259912.646 | 12.23 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.8844538 | 24.06721 | 194115.178 | 97.15 |
|
|||
|
| ^1B1g | 2 | 0.8888966 | 24.18811 | 195090.248 | 96.82 |
|
|||
|
| ^1B1g | 3 | 1.1621239 | 31.62300 | 255056.718 | 0.21 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.8616182 | 23.44582 | 189103.337 | 99.20 |
|
|||
|
| ^3B1g | 2 | 0.8848317 | 24.07749 | 194198.104 | 99.07 |
|
|||
|
| ^3B1g | 3 | 1.2269750 | 33.38769 | 269289.889 | 0.35 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.5798082 | 15.77738 | 127253.191 | 96.90 |
|
|||
|
| ^1B1u | 2 | 0.6157317 | 16.75491 | 135137.488 | 96.64 |
|
|||
|
| ^1B1u | 3 | 1.2065200 | 32.83108 | 264800.526 | 14.63 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.5370605 | 14.61416 | 117871.148 | 99.20 |
|
|||
|
| ^3B1u | 2 | 0.5648935 | 15.37153 | 123979.795 | 99.11 |
|
|||
|
| ^3B1u | 3 | 1.1886201 | 32.34400 | 260871.948 | 91.66 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.5563097 | 15.13796 | 122095.858 | 96.86 |
|
|||
|
| ^1B2g | 2 | 0.6816480 | 18.54859 | 149604.442 | 96.24 |
|
|||
|
| ^1B2g | 3 | 1.1830155 | 32.19149 | 259641.884 | 0.32 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.5359303 | 14.58340 | 117623.097 | 99.07 |
|
|||
|
| ^3B2g | 2 | 0.6725010 | 18.29968 | 147596.906 | 98.89 |
|
|||
|
| ^3B2g | 3 | 1.1634762 | 31.65980 | 255353.510 | 0.28 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.5563097 | 15.13796 | 122095.858 | 96.86 |
|
|||
|
| ^1B3g | 2 | 0.6816480 | 18.54859 | 149604.442 | 96.24 |
|
|||
|
| ^1B3g | 3 | 1.1830155 | 32.19149 | 259641.884 | 0.32 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.5359303 | 14.58340 | 117623.097 | 99.07 |
|
|||
|
| ^3B3g | 2 | 0.6725010 | 18.29968 | 147596.906 | 98.89 |
|
|||
|
| ^3B3g | 3 | 1.1634762 | 31.65980 | 255353.510 | 0.28 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.5798039 | 15.77727 | 127252.240 | 96.90 |
|
|||
|
| ^1Au | 2 | 0.5843719 | 15.90157 | 128254.803 | 97.03 |
|
|||
|
| ^1Au | 3 | 1.1749130 | 31.97101 | 257863.604 | 0.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.5648965 | 15.37162 | 123980.460 | 99.11 |
|
|||
|
| ^3Au | 2 | 0.5868559 | 15.96916 | 128799.973 | 99.04 |
|
|||
|
| ^3Au | 3 | 1.1647648 | 31.69486 | 255636.326 | 0.00 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -196.7437662283
|
|||
|
2 ^1Ag -196.6166102491
|
|||
|
3 ^1Ag -196.4445616228
|
|||
|
1 ^3Ag -196.8052774749
|
|||
|
2 ^3Ag -196.7710461232
|
|||
|
3 ^3Ag -196.4076700925
|
|||
|
1 ^1B3u -197.1023036587
|
|||
|
2 ^1B3u -196.4545617142
|
|||
|
3 ^1B3u -196.3597761358
|
|||
|
1 ^3B3u -197.1212951200
|
|||
|
2 ^3B3u -196.4853563069
|
|||
|
3 ^3B3u -196.4484146825
|
|||
|
1 ^1B2u -197.1023036587
|
|||
|
2 ^1B2u -196.4545617142
|
|||
|
3 ^1B2u -196.3597761358
|
|||
|
1 ^3B2u -197.1212951200
|
|||
|
2 ^3B2u -196.4853563069
|
|||
|
3 ^3B2u -196.4484146825
|
|||
|
1 ^1B1g -196.7482100106
|
|||
|
2 ^1B1g -196.7437672622
|
|||
|
3 ^1B1g -196.4705399210
|
|||
|
1 ^3B1g -196.7710456355
|
|||
|
2 ^3B1g -196.7478321682
|
|||
|
3 ^3B1g -196.4056888213
|
|||
|
1 ^1B1u -197.0528556389
|
|||
|
2 ^1B1u -197.0169321388
|
|||
|
3 ^1B1u -196.4261438620
|
|||
|
1 ^3B1u -197.0956033729
|
|||
|
2 ^3B1u -197.0677703301
|
|||
|
3 ^3B1u -196.4440437794
|
|||
|
1 ^1B2g -197.0763541797
|
|||
|
2 ^1B2g -196.9510158485
|
|||
|
3 ^1B2g -196.4496483634
|
|||
|
1 ^3B2g -197.0967335782
|
|||
|
2 ^3B2g -196.9601628516
|
|||
|
3 ^3B2g -196.4691876343
|
|||
|
1 ^1B3g -197.0763541797
|
|||
|
2 ^1B3g -196.9510158485
|
|||
|
3 ^1B3g -196.4496483634
|
|||
|
1 ^3B3g -197.0967335782
|
|||
|
2 ^3B3g -196.9601628516
|
|||
|
3 ^3B3g -196.4691876343
|
|||
|
1 ^1Au -197.0528599753
|
|||
|
2 ^1Au -197.0482919600
|
|||
|
3 ^1Au -196.4577508054
|
|||
|
1 ^3Au -197.0677673008
|
|||
|
2 ^3Au -197.0458079848
|
|||
|
3 ^3Au -196.4678990302
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 11737.510 3041.071
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 12:22:17 2019
|
|||
|
Host name : nazare020.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 3 hours 15 minutes 38 seconds
|
|||
|
Total wall time used in DALTON: 50 minutes 41 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 12:22:17 2019
|
|||
|
Host name : nazare020.cluster
|