15435 lines
602 KiB
Plaintext
15435 lines
602 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 10:03:57 2019
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Host name : nazare089.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/DZ-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-pVDZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 3.300
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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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|
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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-pVDZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 1.65000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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* Character table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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B2g | 1 -1 1 -1 1 -1 1 -1
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B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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* Direct product table
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| 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
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
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Atoms and basis sets
|
||
--------------------
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||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 54 30
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.6500000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 F x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 F y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 F z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 F x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 F y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
F _1 F _2
|
||
------ ------
|
||
F _1: 0.000000
|
||
F _2: 1.746285 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 28.967916 0.000000 1.000000 0.000000
|
||
IC 28.967916 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 17446.16 MHz ( 0.581941 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 24.545454545455 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F pz 11 - 12
|
||
5 F pz 17 - 18
|
||
6 F dxx 19 + 20
|
||
7 F dyy 25 + 26
|
||
8 F dzz 29 + 30
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
9 F px 7 + 8
|
||
10 F px 13 + 14
|
||
11 F dxz 23 - 24
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
12 F py 9 + 10
|
||
13 F py 15 + 16
|
||
14 F dyz 27 - 28
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
15 F dxy 21 + 22
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
16 F s 1 - 2
|
||
17 F s 3 - 4
|
||
18 F s 5 - 6
|
||
19 F pz 11 + 12
|
||
20 F pz 17 + 18
|
||
21 F dxx 19 - 20
|
||
22 F dyy 25 - 26
|
||
23 F dzz 29 - 30
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
24 F px 7 - 8
|
||
25 F px 13 - 14
|
||
26 F dxz 23 + 24
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
27 F py 9 - 10
|
||
28 F py 15 - 16
|
||
29 F dyz 27 + 28
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
30 F dxy 21 - 22
|
||
|
||
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: 15467 ( 14.3% )
|
||
HERMIT - Megabytes written: 0.179
|
||
|
||
Total CPU time used in HERMIT: 0.06 seconds
|
||
Total wall time used in HERMIT: 0.04 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
|
||
-26.383973 -1.666115 -0.796557
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.768033
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.768033
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.382709 -1.513979 -0.627066
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.691967
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.691967
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:03:57 2019
|
||
Host name : nazare089.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
|
||
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
||
|
||
** 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 -198.581414189 9.79D-01 -1.99D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.005189
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.614875653 1.96D-01 -3.35D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002426
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.616840547 5.17D-02 -1.96D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.003374
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.617041940 1.45D-02 -2.01D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002950
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.617052742 2.34D-03 -1.08D-05 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.003088
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.617053020 2.33D-04 -2.78D-07 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.003073
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.617053024 3.02D-05 -4.01D-09 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.003073
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.617053024 1.68D-06 -6.94D-11 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.003073
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.617053024 2.89D-07 -1.71D-13 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.617053023961 2.89D-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 -26.45233028 -1.66088806 -0.63715198 1.47592757 1.53047142
|
||
3.79231903 3.90537158 7.61039319
|
||
|
||
2 B3u -0.76066645 1.28141567 3.86473968
|
||
|
||
3 B2u -0.76066645 1.28141567 3.86473968
|
||
|
||
4 B1g 3.90537158
|
||
|
||
5 B1u -26.45220623 -1.55652562 -0.07861634 1.41242174 2.10971425
|
||
3.90925768 4.24680908 7.79310307
|
||
|
||
6 B2g -0.70251589 1.48640225 3.93252406
|
||
|
||
7 B3g -0.70251589 1.48640225 3.93252406
|
||
|
||
8 Au 3.90925768
|
||
|
||
E(LUMO) : -0.07861634 au (symmetry 5)
|
||
- E(HOMO) : -0.63715198 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.55853564 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.029 0.007
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.617053023961
|
||
@ Nuclear repulsion: 24.545454545455
|
||
@ Electronic energy: -223.162507569415
|
||
|
||
@ Final gradient norm: 0.000000288668
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:03:57 2019
|
||
Host name : nazare089.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 0.7073 0.0005 0.0079 0.3550 0.0967 -0.0243 -0.0000
|
||
2 F :s 0.0014 0.6945 0.1225 1.6123 0.3689 -0.1026 -0.0000
|
||
3 F :s 0.0001 -0.0089 -0.0115 -1.9886 -0.6088 0.1261 0.0000
|
||
4 F :pz -0.0006 -0.0343 0.6179 -0.2479 0.9839 0.0383 0.0000
|
||
5 F :pz 0.0003 -0.0014 0.0421 0.1688 -1.0831 -0.0742 -0.0000
|
||
6 F :dxx -0.0004 -0.0015 0.0036 0.0912 0.0273 0.1998 0.3535
|
||
7 F :dyy -0.0004 -0.0015 0.0036 0.0912 0.0273 0.1998 -0.3535
|
||
8 F :dzz -0.0006 0.0005 -0.0061 0.0741 0.0315 -0.4109 -0.0000
|
||
|
||
Orbital 8
|
||
1 F :s 0.3968
|
||
2 F :s 2.8765
|
||
3 F :s -0.9070
|
||
4 F :pz 0.0204
|
||
6 F :dxx -0.5608
|
||
7 F :dyy -0.5608
|
||
8 F :dzz -0.5754
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :px 0.6968 -0.9309 -0.0341
|
||
2 F :px -0.0067 1.1080 0.0577
|
||
3 F :dxz -0.0040 -0.0151 0.7066
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :py 0.6968 -0.9309 -0.0341
|
||
2 F :py -0.0067 1.1080 0.0577
|
||
3 F :dyz -0.0040 -0.0151 0.7066
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 F :dxy 0.7071
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7074 0.0030 -0.0037 -0.1761 0.4130 0.0000 -0.1467
|
||
2 F :s 0.0017 0.7329 -0.1304 -0.8350 1.6609 0.0000 -0.6415
|
||
3 F :s -0.0006 -0.0070 -0.0214 0.9357 -2.4282 -0.0000 0.7815
|
||
4 F :pz -0.0005 0.0461 0.7068 -0.8132 -0.5137 0.0000 0.1946
|
||
5 F :pz 0.0008 -0.0066 0.1173 1.1463 1.0604 0.0000 -0.4568
|
||
6 F :dxx -0.0003 -0.0004 -0.0016 -0.0472 0.0584 0.3536 -0.1948
|
||
7 F :dyy -0.0003 -0.0004 -0.0016 -0.0472 0.0584 -0.3536 -0.1948
|
||
8 F :dzz -0.0006 -0.0024 0.0020 -0.0351 0.1607 -0.0000 0.4199
|
||
|
||
Orbital 8
|
||
1 F :s 0.3265
|
||
2 F :s 2.6626
|
||
3 F :s -0.4431
|
||
4 F :pz 0.0777
|
||
5 F :pz -0.2668
|
||
6 F :dxx -0.6152
|
||
7 F :dyy -0.6152
|
||
8 F :dzz -0.5378
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :px 0.7307 -0.9323 0.0549
|
||
2 F :px -0.0088 1.2542 -0.0889
|
||
3 F :dxz -0.0003 0.0235 0.7081
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :py 0.7307 -0.9323 0.0549
|
||
2 F :py -0.0088 1.2542 -0.0889
|
||
3 F :dyz -0.0003 0.0235 0.7081
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 F :dxy 0.7072
|
||
|
||
Total CPU time used in SIRIUS : 0.06 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:03:57 2019
|
||
Host name : nazare089.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4523
|
||
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.4522
|
||
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 : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -199.0545884342585907
|
||
Iter. 1: Coupled cluster CC2 energy : -199.0546446318586788
|
||
Iter. 2: Coupled cluster CC2 energy : -199.0635971304004386
|
||
Iter. 3: Coupled cluster CC2 energy : -199.0661580787023581
|
||
Iter. 4: Coupled cluster CC2 energy : -199.0661567417844537
|
||
Iter. 5: Coupled cluster CC2 energy : -199.0661642168795709
|
||
Iter. 6: Coupled cluster CC2 energy : -199.0661649728151019
|
||
Iter. 7: Coupled cluster CC2 energy : -199.0661653845137948
|
||
Iter. 8: Coupled cluster CC2 energy : -199.0661652999519902
|
||
Iter. 9: Coupled cluster CC2 energy : -199.0661652937685631
|
||
|
||
CC2 energy converged to within 0.10D-07 is -199.066165293769
|
||
Final 2-norm of the CC vector function: 5.68790090D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6170530240
|
||
|
||
Total MP2 energy: -199.0545884343
|
||
|
||
Total CC2 energy: -199.0661652938
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1541
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.798
|
||
Start vector guessed from diagonal
|
||
... selected element no.415
|
||
Start vector guessed from diagonal
|
||
... selected element no.619
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8978673645 24.4322138239
|
||
2 1.1080678931 30.1520611711
|
||
3 1.2472806475 33.9402329157
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.168297929307045
|
||
@@ 1 2 -197.958097400622961
|
||
@@ 1 3 -197.818884646307112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.1541 %
|
||
|
||
Double Excitation Contribution : 24.8459 %
|
||
|
||
||T1||/||T2|| : 1.7392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | -0.853564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | -0.239731 |
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | -0.407457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.173383
|
||
|
||
Printed all double excitations greater than 0.099691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 44.6136 %
|
||
|
||
Double Excitation Contribution : 55.3864 %
|
||
|
||
||T1||/||T2|| : 0.8975
|
||
|
||
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 | 6 | | 0.210465 |
|
||
| 1 1 | 2 2 | 7 | | -0.256705 |
|
||
| 5 5 | 1 1 | 15 | | -0.573481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | -0.208784 |
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.702886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
Printed all single excitations greater than 0.133587
|
||
|
||
Printed all double excitations greater than 0.148844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.9402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2583 %
|
||
|
||
Double Excitation Contribution : 99.7417 %
|
||
|
||
||T1||/||T2|| : 0.0509
|
||
|
||
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 | 21 | | 0.035363 |
|
||
| 7 7 | 1 1 | 23 | | -0.035363 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.706135 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.706135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
Printed all single excitations greater than 0.010164
|
||
|
||
Printed all double excitations greater than 0.199742
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8449691595 22.9927804451
|
||
2 1.3265740147 36.0979151975
|
||
3 1.3871966881 37.7475420537
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.221196134256161
|
||
@@ 1 2 -197.739591279048170
|
||
@@ 1 3 -197.678968605704085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9928 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5139 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2368 % / 1.2493 %
|
||
|
||
||T1||/||T2|| : 8.1419
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.986370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.076399 |
|
||
| 1 5 5 1 | 2 1 1 2 | 18 7 | (-) 906 | 0.027907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198508
|
||
|
||
|
||
Printed all double excitations greater than 0.024381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.0979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5906 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5570 % / 0.8524 %
|
||
|
||
||T1||/||T2|| : 8.3638
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.647940 |
|
||
| 3 3 | 1 1 | 13 | | 0.647940 |
|
||
| 6 6 | 1 1 | 21 | | 0.239246 |
|
||
| 7 7 | 1 1 | 23 | | 0.239246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.042130 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | -0.042130 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.055033 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.055033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.198586
|
||
|
||
|
||
Printed all double excitations greater than 0.023744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.7475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1043 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2372 % / 1.6585 %
|
||
|
||
||T1||/||T2|| : 5.7908
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.691057 |
|
||
| 3 3 | 1 1 | 13 | | 0.691057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.064265 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | -0.064265 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.036701 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.038125 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | -0.036701 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | 0.038125 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.070766 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.070766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.197083
|
||
|
||
|
||
Printed all double excitations greater than 0.034034
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no.791
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0791157044 2.1528478294
|
||
2 1.2406253720 33.7591336569
|
||
3 1.4708819345 40.0247334460
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.987049589372162
|
||
@@ 2 2 -197.825539921812293
|
||
@@ 2 3 -197.595283359311395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6960 %
|
||
|
||
Double Excitation Contribution : 7.3040 %
|
||
|
||
||T1||/||T2|| : 3.5625
|
||
|
||
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 | 13 | | 0.960405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.230445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.192558
|
||
|
||
Printed all double excitations greater than 0.054052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.7591 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.9857 %
|
||
|
||
Double Excitation Contribution : 82.0143 %
|
||
|
||
||T1||/||T2|| : 0.4683
|
||
|
||
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 | 5 | | 0.209438 |
|
||
| 1 2 | 2 1 | 6 | | -0.290434 |
|
||
| 5 6 | 1 1 | 13 | | -0.203598 |
|
||
| 5 6 | 2 1 | 14 | | 0.096566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.903615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9978
|
||
|
||
Printed all single excitations greater than 0.084819
|
||
|
||
Printed all double excitations greater than 0.181123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.0247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.6076 %
|
||
|
||
Double Excitation Contribution : 11.3924 %
|
||
|
||
||T1||/||T2|| : 2.7889
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.932958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.211120 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.070694 |
|
||
| 1 1 6 5 | 2 3 1 1 | 15 19 | 1022 | 0.173302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.188263
|
||
|
||
Printed all double excitations greater than 0.067505
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0428026428 1.1647191574
|
||
2 1.2159839613 33.0886067629
|
||
3 1.4436433976 39.2835351542
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.023362651005868
|
||
@@ 2 2 -197.850181332512136
|
||
@@ 2 3 -197.622521896171378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.1647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2798 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2719 % / 1.4483 %
|
||
|
||
||T1||/||T2|| : 7.5587
|
||
|
||
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 | 13 | | 0.987780 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.027572 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.096607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.198272
|
||
|
||
|
||
Printed all double excitations greater than 0.026231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 46.3598 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1684 % / 53.4718 %
|
||
|
||
||T1||/||T2|| : 0.9297
|
||
|
||
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 | 5 | | -0.370225 |
|
||
| 1 2 | 2 1 | 6 | | 0.485638 |
|
||
| 5 6 | 1 1 | 13 | | 0.255524 |
|
||
| 5 6 | 2 1 | 14 | | -0.148371 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.729176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
|
||
Printed all single excitations greater than 0.136176
|
||
|
||
|
||
Printed all double excitations greater than 0.146479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.2835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6957 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2138 % / 2.0905 %
|
||
|
||
||T1||/||T2|| : 5.4096
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.950549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 3 5 | 1 2 1 1 | 10 16 | (+) 295 | -0.046417 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.082871 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.088135 |
|
||
| 1 1 6 5 | 2 3 1 1 | 15 19 | (-) 1022 | -0.071162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
|
||
Printed all single excitations greater than 0.196668
|
||
|
||
|
||
Printed all double excitations greater than 0.036355
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no.816
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0791157044 2.1528478294
|
||
2 1.2406253720 33.7591336569
|
||
3 1.4708819345 40.0247334460
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.987049589372162
|
||
@@ 3 2 -197.825539921812293
|
||
@@ 3 3 -197.595283359311395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6960 %
|
||
|
||
Double Excitation Contribution : 7.3040 %
|
||
|
||
||T1||/||T2|| : 3.5625
|
||
|
||
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 | 14 | | 0.960405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.230445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.192558
|
||
|
||
Printed all double excitations greater than 0.054052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.7591 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.9857 %
|
||
|
||
Double Excitation Contribution : 82.0143 %
|
||
|
||
||T1||/||T2|| : 0.4683
|
||
|
||
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 | 6 | | 0.209438 |
|
||
| 1 3 | 2 1 | 7 | | -0.290434 |
|
||
| 5 7 | 1 1 | 14 | | -0.203598 |
|
||
| 5 7 | 2 1 | 15 | | 0.096566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.903615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9978
|
||
|
||
Printed all single excitations greater than 0.084819
|
||
|
||
Printed all double excitations greater than 0.181123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.0247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.6076 %
|
||
|
||
Double Excitation Contribution : 11.3924 %
|
||
|
||
||T1||/||T2|| : 2.7889
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.932958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.211120 |
|
||
| 7 1 1 5 | 2 5 1 1 | 2 21 | 1047 | 0.173302 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.070694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.188263
|
||
|
||
Printed all double excitations greater than 0.067505
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0428026428 1.1647191574
|
||
2 1.2159839613 33.0886067629
|
||
3 1.4436433976 39.2835351542
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.023362651005897
|
||
@@ 3 2 -197.850181332512136
|
||
@@ 3 3 -197.622521896171378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.1647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2798 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2719 % / 1.4483 %
|
||
|
||
||T1||/||T2|| : 7.5587
|
||
|
||
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 | 14 | | 0.987780 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.096607 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.027572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.198272
|
||
|
||
|
||
Printed all double excitations greater than 0.026231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 46.3598 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1684 % / 53.4718 %
|
||
|
||
||T1||/||T2|| : 0.9297
|
||
|
||
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 | 6 | | -0.370225 |
|
||
| 1 3 | 2 1 | 7 | | 0.485638 |
|
||
| 5 7 | 1 1 | 14 | | 0.255524 |
|
||
| 5 7 | 2 1 | 15 | | -0.148371 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.729176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
|
||
Printed all single excitations greater than 0.136176
|
||
|
||
|
||
Printed all double excitations greater than 0.146479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.2835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6957 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2138 % / 2.0905 %
|
||
|
||
||T1||/||T2|| : 5.4096
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.950549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 2 3 1 1 | 15 17 | (+) 319 | -0.046417 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.082871 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.088135 |
|
||
| 7 1 1 5 | 2 5 1 1 | 2 21 | (-) 1047 | -0.071162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
|
||
Printed all single excitations greater than 0.196668
|
||
|
||
|
||
Printed all double excitations greater than 0.036355
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.271
|
||
Start vector guessed from diagonal
|
||
... selected element no.736
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2472806459 33.9402328732
|
||
2 1.3617758328 37.0558053930
|
||
3 1.4163276321 38.5402353643
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.818884647869254
|
||
@@ 4 2 -197.704389461012966
|
||
@@ 4 3 -197.649837661665998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.9402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1293 %
|
||
|
||
Double Excitation Contribution : 99.8707 %
|
||
|
||
||T1||/||T2|| : 0.0360
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.025023 |
|
||
| 7 6 | 1 1 | 8 | | 0.025023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.999311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
Printed all single excitations greater than 0.007192
|
||
|
||
Printed all double excitations greater than 0.199871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.0558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.2776 %
|
||
|
||
Double Excitation Contribution : 96.7224 %
|
||
|
||
||T1||/||T2|| : 0.1841
|
||
|
||
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 | 5 | | 0.127689 |
|
||
| 3 2 | 1 1 | 3 | | 0.127698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.981903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9984
|
||
|
||
Printed all single excitations greater than 0.036208
|
||
|
||
Printed all double excitations greater than 0.196695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.5402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6179 %
|
||
|
||
Double Excitation Contribution : 9.3821 %
|
||
|
||
||T1||/||T2|| : 3.1078
|
||
|
||
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 | 5 | | -0.671227 |
|
||
| 3 2 | 1 1 | 3 | | 0.671023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.101377 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.101411 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.164317 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.164360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.190387
|
||
|
||
Printed all double excitations greater than 0.061260
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2472728061 33.9400195420
|
||
2 1.3615386829 37.0493522167
|
||
3 1.3871966535 37.7475411127
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.818892487648355
|
||
@@ 4 2 -197.704626610885640
|
||
@@ 4 3 -197.678968640286456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.9400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5341 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0061 % / 99.4598 %
|
||
|
||
||T1||/||T2|| : 0.0733
|
||
|
||
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 | 10 | | -0.050862 |
|
||
| 7 6 | 1 1 | 8 | | 0.050859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.997255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
|
||
Printed all single excitations greater than 0.014617
|
||
|
||
|
||
Printed all double excitations greater than 0.199465
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.0494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.1341 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2356 % / 85.6304 %
|
||
|
||
||T1||/||T2|| : 0.4057
|
||
|
||
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 | 5 | | -0.265641 |
|
||
| 3 2 | 1 1 | 3 | | 0.265656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.923678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9972
|
||
|
||
|
||
Printed all single excitations greater than 0.075191
|
||
|
||
|
||
Printed all double excitations greater than 0.185328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.7475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1041 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2373 % / 1.6586 %
|
||
|
||
||T1||/||T2|| : 5.7906
|
||
|
||
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 | 5 | | 0.691066 |
|
||
| 3 2 | 1 1 | 3 | | 0.691052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.064266 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.064270 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | -0.036706 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.038129 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | -0.036707 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.038129 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.070767 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.070765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.197083
|
||
|
||
|
||
Printed all double excitations greater than 0.034035
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no.714
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4868723022 13.2484692762
|
||
2 1.0044613176 27.3327828379
|
||
3 1.3046694387 35.5018613635
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.579292991573567
|
||
@@ 5 2 -198.061703976146447
|
||
@@ 5 3 -197.761495855068375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0198 %
|
||
|
||
Double Excitation Contribution : 2.9802 %
|
||
|
||
||T1||/||T2|| : 5.7057
|
||
|
||
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 | 7 | | 0.960725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.058001 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.066114 |
|
||
| 7 1 3 1 | 1 1 1 1 | 15 1 | 15 | 0.061795 |
|
||
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | 0.042604 |
|
||
| 3 1 7 1 | 2 2 1 2 | 25 7 | 175 | 0.040224 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.050353 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.050353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.196997
|
||
|
||
Printed all double excitations greater than 0.034526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.9489 %
|
||
|
||
Double Excitation Contribution : 15.0511 %
|
||
|
||
||T1||/||T2|| : 2.3757
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.913646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.333290 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.081166 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.081166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.184335
|
||
|
||
Printed all double excitations greater than 0.077592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.5019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3575 %
|
||
|
||
Double Excitation Contribution : 98.6425 %
|
||
|
||
||T1||/||T2|| : 0.1173
|
||
|
||
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 | 22 | | 0.080543 |
|
||
| 3 7 | 1 1 | 24 | | -0.080543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.702048 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.702048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
Printed all single excitations greater than 0.023302
|
||
|
||
Printed all double excitations greater than 0.198638
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0747162684 2.0331330863
|
||
2 0.9399089943 25.5762247663
|
||
3 1.2835017879 34.9258602846
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.991449025362300
|
||
@@ 5 2 -198.126256299470214
|
||
@@ 5 3 -197.782663505874467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6277 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0912 % / 0.2811 %
|
||
|
||
||T1||/||T2|| : 16.3589
|
||
|
||
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 | 7 | | 0.994274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.012675 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | -0.022379 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.012577 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.199627
|
||
|
||
|
||
Printed all double excitations greater than 0.012203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4351 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2331 % / 1.3318 %
|
||
|
||
||T1||/||T2|| : 7.9312
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.985090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.080942 |
|
||
| 1 1 5 1 | 5 1 1 2 | 21 6 | (-) 146 | -0.025716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.198429
|
||
|
||
|
||
Printed all double excitations greater than 0.025019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.9259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4017 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7544 % / 2.8439 %
|
||
|
||
||T1||/||T2|| : 5.1760
|
||
|
||
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 | 22 | | 0.666727 |
|
||
| 3 7 | 1 1 | 24 | | 0.666727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.055981 |
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.055981 |
|
||
| 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.047691 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.095676 |
|
||
| 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.047691 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.095676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
|
||
Printed all single excitations greater than 0.196369
|
||
|
||
|
||
Printed all double excitations greater than 0.037939
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no.146
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1295483790 3.5251907140
|
||
2 1.1905557539 32.3966700439
|
||
3 1.5147242065 41.2177423557
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.936616914795280
|
||
@@ 6 2 -197.875609539826399
|
||
@@ 6 3 -197.551441087250140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3302 %
|
||
|
||
Double Excitation Contribution : 8.6698 %
|
||
|
||
||T1||/||T2|| : 3.2457
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.953484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.256211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.191134
|
||
|
||
Printed all double excitations greater than 0.058889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.3967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.8436 %
|
||
|
||
Double Excitation Contribution : 81.1564 %
|
||
|
||
||T1||/||T2|| : 0.4819
|
||
|
||
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 | 14 | | 0.210698 |
|
||
| 1 6 | 2 1 | 15 | | -0.293019 |
|
||
| 5 2 | 1 1 | 5 | | -0.228101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.898906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
Printed all single excitations greater than 0.086819
|
||
|
||
Printed all double excitations greater than 0.180174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.2177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.8789 %
|
||
|
||
Double Excitation Contribution : 15.1211 %
|
||
|
||
||T1||/||T2|| : 2.3692
|
||
|
||
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 | 15 | | 0.277166 |
|
||
| 5 2 | 2 1 | 6 | | 0.868418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.259355 |
|
||
| 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | 0.082153 |
|
||
| 1 1 5 2 | 4 1 1 1 | 20 5 | 120 | 0.198441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.184259
|
||
|
||
Printed all double excitations greater than 0.077772
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1022986857 2.7836888399
|
||
2 1.1627446644 31.6398918014
|
||
3 1.4939850990 40.6534025323
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.963866608100602
|
||
@@ 6 2 -197.903420629355196
|
||
@@ 6 3 -197.572180194788700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0757 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2593 % / 1.6650 %
|
||
|
||
||T1||/||T2|| : 7.1391
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.986961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.106588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198066
|
||
|
||
|
||
Printed all double excitations greater than 0.027744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.6399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 46.0872 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1588 % / 53.7540 %
|
||
|
||
||T1||/||T2|| : 0.9246
|
||
|
||
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 | 14 | | 0.365150 |
|
||
| 1 6 | 2 1 | 15 | | -0.482039 |
|
||
| 5 2 | 1 1 | 5 | | -0.282928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.731220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.135775
|
||
|
||
|
||
Printed all double excitations greater than 0.146851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.6534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2032 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9672 % / 1.8296 %
|
||
|
||
||T1||/||T2|| : 5.8954
|
||
|
||
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 | 14 | | -0.395285 |
|
||
| 5 2 | 2 1 | 6 | | 0.893105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | 0.071569 |
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.080230 |
|
||
| 1 1 5 2 | 4 1 1 1 | 20 5 | (-) 120 | 0.066804 |
|
||
| 5 1 2 1 | 4 1 1 2 | 8 6 | (+) 578 | -0.043666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.197183
|
||
|
||
|
||
Printed all double excitations greater than 0.033447
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no.147
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1295483790 3.5251907140
|
||
2 1.1905557539 32.3966700439
|
||
3 1.5147242065 41.2177423557
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.936616914795280
|
||
@@ 7 2 -197.875609539826399
|
||
@@ 7 3 -197.551441087250140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3302 %
|
||
|
||
Double Excitation Contribution : 8.6698 %
|
||
|
||
||T1||/||T2|| : 3.2457
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.953484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.256211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.191134
|
||
|
||
Printed all double excitations greater than 0.058889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.3967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.8436 %
|
||
|
||
Double Excitation Contribution : 81.1564 %
|
||
|
||
||T1||/||T2|| : 0.4819
|
||
|
||
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 | 15 | | 0.210698 |
|
||
| 1 7 | 2 1 | 16 | | -0.293019 |
|
||
| 5 3 | 1 1 | 6 | | -0.228101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.898906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
Printed all single excitations greater than 0.086819
|
||
|
||
Printed all double excitations greater than 0.180174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.2177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.8789 %
|
||
|
||
Double Excitation Contribution : 15.1211 %
|
||
|
||
||T1||/||T2|| : 2.3692
|
||
|
||
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 | 16 | | 0.277166 |
|
||
| 5 3 | 2 1 | 7 | | 0.868418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | 0.082153 |
|
||
| 1 4 5 2 | 5 1 1 1 | 21 5 | 121 | 0.198441 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.259355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.184259
|
||
|
||
Printed all double excitations greater than 0.077772
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1022986857 2.7836888399
|
||
2 1.1627446644 31.6398918014
|
||
3 1.4939850990 40.6534025323
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.963866608100631
|
||
@@ 7 2 -197.903420629355224
|
||
@@ 7 3 -197.572180194788700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0757 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2593 % / 1.6650 %
|
||
|
||
||T1||/||T2|| : 7.1391
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.986961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.106588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198066
|
||
|
||
|
||
Printed all double excitations greater than 0.027744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.6399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 46.0872 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1588 % / 53.7540 %
|
||
|
||
||T1||/||T2|| : 0.9246
|
||
|
||
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 | 15 | | 0.365150 |
|
||
| 1 7 | 2 1 | 16 | | -0.482039 |
|
||
| 5 3 | 1 1 | 6 | | -0.282928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.731220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.135775
|
||
|
||
|
||
Printed all double excitations greater than 0.146851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.6534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2032 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9672 % / 1.8296 %
|
||
|
||
||T1||/||T2|| : 5.8954
|
||
|
||
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 | 15 | | -0.395285 |
|
||
| 5 3 | 2 1 | 7 | | 0.893105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 5 1 1 1 | 21 5 | (-) 121 | 0.066804 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | 0.071569 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.080230 |
|
||
| 3 1 5 1 | 2 2 1 2 | 13 7 | (+) 811 | -0.043666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.197183
|
||
|
||
|
||
Printed all double excitations greater than 0.033447
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.755
|
||
Start vector guessed from diagonal
|
||
... selected element no.376
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3045487153 35.4985763128
|
||
2 1.3046695975 35.5018656857
|
||
3 1.3693544369 37.2620297009
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.761616578462480
|
||
@@ 8 2 -197.761495696229588
|
||
@@ 8 3 -197.696810856912123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.4986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6712 %
|
||
|
||
Double Excitation Contribution : 98.3288 %
|
||
|
||
||T1||/||T2|| : 0.1304
|
||
|
||
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 | 10 | | -0.089611 |
|
||
| 3 6 | 1 1 | 8 | | 0.089618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.700556 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.700604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9988
|
||
|
||
Printed all single excitations greater than 0.025855
|
||
|
||
Printed all double excitations greater than 0.198322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.5019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3570 %
|
||
|
||
Double Excitation Contribution : 98.6430 %
|
||
|
||
||T1||/||T2|| : 0.1173
|
||
|
||
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 | 10 | | 0.080526 |
|
||
| 3 6 | 1 1 | 8 | | 0.080529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.702038 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.702063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
Printed all single excitations greater than 0.023298
|
||
|
||
Printed all double excitations greater than 0.198638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.2620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6229 %
|
||
|
||
Double Excitation Contribution : 9.3771 %
|
||
|
||
||T1||/||T2|| : 3.1087
|
||
|
||
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 | 10 | | -0.673085 |
|
||
| 3 6 | 1 1 | 8 | | 0.673042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.094592 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.143608 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.143617 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.094582 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.093166 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.093161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
Printed all single excitations greater than 0.190392
|
||
|
||
Printed all double excitations greater than 0.061244
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3039031365 35.4810092200
|
||
2 1.3045356398 35.4982205092
|
||
3 1.3396076508 36.4525784755
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.762262157263365
|
||
@@ 8 2 -197.761629654004622
|
||
@@ 8 3 -197.726557643004469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.4810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.2698 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2435 % / 83.4867 %
|
||
|
||
||T1||/||T2|| : 0.4408
|
||
|
||
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 | 10 | | 0.284983 |
|
||
| 3 6 | 1 1 | 8 | | 0.284963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.644885 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.644836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9971
|
||
|
||
|
||
Printed all single excitations greater than 0.080672
|
||
|
||
|
||
Printed all double excitations greater than 0.183008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.4982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.3541 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0574 % / 93.5885 %
|
||
|
||
||T1||/||T2|| : 0.2605
|
||
|
||
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 | 10 | | -0.174244 |
|
||
| 3 6 | 1 1 | 8 | | 0.174266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.683736 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.683810 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9979
|
||
|
||
|
||
Printed all single excitations greater than 0.050415
|
||
|
||
|
||
Printed all double excitations greater than 0.193542
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.4526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0622 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1556 % / 2.7821 %
|
||
|
||
||T1||/||T2|| : 4.9391
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.688953 |
|
||
| 3 6 | 1 1 | 8 | | 0.688897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.065340 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.065350 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.059917 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.079142 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.059929 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.079135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.196023
|
||
|
||
|
||
Printed all double excitations greater than 0.039688
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.0661652937685631
|
||
Iter. 1: Coupled cluster CCSD energy : -199.0464273828634134
|
||
Iter. 2: Coupled cluster CCSD energy : -199.0563827790942071
|
||
Iter. 3: Coupled cluster CCSD energy : -199.0662514490291812
|
||
Iter. 4: Coupled cluster CCSD energy : -199.0672341827266507
|
||
Iter. 5: Coupled cluster CCSD energy : -199.0674462725894784
|
||
Iter. 6: Coupled cluster CCSD energy : -199.0674129529267873
|
||
Iter. 7: Coupled cluster CCSD energy : -199.0674394916428867
|
||
Iter. 8: Coupled cluster CCSD energy : -199.0674167325311998
|
||
Iter. 9: Coupled cluster CCSD energy : -199.0674124003916745
|
||
Iter. 10: Coupled cluster CCSD energy : -199.0674138153003412
|
||
Iter. 11: Coupled cluster CCSD energy : -199.0674122777840296
|
||
Iter. 12: Coupled cluster CCSD energy : -199.0674125221154043
|
||
Iter. 13: Coupled cluster CCSD energy : -199.0674122231660306
|
||
Iter. 14: Coupled cluster CCSD energy : -199.0674123237600668
|
||
Iter. 15: Coupled cluster CCSD energy : -199.0674124002456438
|
||
Iter. 16: Coupled cluster CCSD energy : -199.0674124667620219
|
||
Iter. 17: Coupled cluster CCSD energy : -199.0674124752985676
|
||
|
||
CCSD energy converged to within 0.10D-07 is -199.067412475299
|
||
Final 2-norm of the CC vector function: 4.24081024D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6170530240
|
||
|
||
Total RSTAR energy: -199.0661652938
|
||
|
||
Total CCSD energy: -199.0674124753
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1541
|
||
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 0.2166979922 5.8966523219
|
||
2 0.2190010848 5.9593226608
|
||
3 0.6189348750 16.8420746858
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.850714483147982
|
||
@@ 1 2 -198.848411390502037
|
||
@@ 1 3 -198.448477600254620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0313 %
|
||
|
||
Double Excitation Contribution : 99.9687 %
|
||
|
||
||T1||/||T2|| : 0.0177
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.007738 |
|
||
| 3 3 | 1 1 | 13 | | 0.007738 |
|
||
| 6 6 | 1 1 | 21 | | 0.008977 |
|
||
| 7 7 | 1 1 | 23 | | -0.008977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.552394 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.552394 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.431446 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.431446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
Printed all single excitations greater than 0.003539
|
||
|
||
Printed all double excitations greater than 0.199969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0538 %
|
||
|
||
Double Excitation Contribution : 99.9462 %
|
||
|
||
||T1||/||T2|| : 0.0232
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.007877 |
|
||
| 3 3 | 1 1 | 13 | | 0.007877 |
|
||
| 5 5 | 1 1 | 15 | | 0.014581 |
|
||
| 6 6 | 1 1 | 21 | | -0.009055 |
|
||
| 7 7 | 1 1 | 23 | | -0.009055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.546740 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.546740 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.438269 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.438269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
Printed all single excitations greater than 0.004639
|
||
|
||
Printed all double excitations greater than 0.199946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.5879 %
|
||
|
||
Double Excitation Contribution : 88.4121 %
|
||
|
||
||T1||/||T2|| : 0.3620
|
||
|
||
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 | 6 | | -0.100177 |
|
||
| 1 1 | 2 2 | 7 | | 0.142619 |
|
||
| 5 5 | 1 1 | 15 | | -0.289297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | -0.882423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9448
|
||
|
||
Printed all single excitations greater than 0.068082
|
||
|
||
Printed all double excitations greater than 0.188055
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
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 0.8360168667 22.7491761663
|
||
2 1.3231206613 36.0039446708
|
||
3 1.3483779952 36.6912316870
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.231395608580556
|
||
@@ 1 2 -197.744291813997393
|
||
@@ 1 3 -197.719034480123184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1578 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1061 % / 2.7361 %
|
||
|
||
||T1||/||T2|| : 5.8467
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.979419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.138091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.197137
|
||
|
||
|
||
Printed all double excitations greater than 0.033717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.0039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0840 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1971 % / 7.7188 %
|
||
|
||
||T1||/||T2|| : 3.4107
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.574640 |
|
||
| 3 3 | 1 1 | 13 | | 0.574640 |
|
||
| 6 6 | 1 1 | 21 | | 0.332117 |
|
||
| 7 7 | 1 1 | 23 | | 0.332117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.074138 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.074138 |
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.233106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.191921
|
||
|
||
|
||
Printed all double excitations greater than 0.056271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.6912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 42.5565 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2008 % / 56.2427 %
|
||
|
||
||T1||/||T2|| : 0.8607
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.146902 |
|
||
| 1 1 | 1 2 | 6 | | -0.187841 |
|
||
| 1 1 | 2 2 | 7 | | 0.200540 |
|
||
| 2 2 | 1 1 | 11 | | -0.251795 |
|
||
| 3 3 | 1 1 | 13 | | -0.251795 |
|
||
| 5 5 | 1 1 | 15 | | 0.395507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.722928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9502
|
||
|
||
|
||
Printed all single excitations greater than 0.130471
|
||
|
||
|
||
Printed all double excitations greater than 0.151583
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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 0.0646884939 1.7602634624
|
||
2 0.6231103161 16.9556942153
|
||
3 1.0846591095 29.5150757655
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.002723981362806
|
||
@@ 2 2 -198.444302159244643
|
||
@@ 2 3 -197.982753365797493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7603 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.9188 %
|
||
|
||
Double Excitation Contribution : 16.0812 %
|
||
|
||
||T1||/||T2|| : 2.2844
|
||
|
||
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 | 13 | | 0.913892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.380805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.183214
|
||
|
||
Printed all double excitations greater than 0.080203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9557 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.7954 %
|
||
|
||
Double Excitation Contribution : 84.2046 %
|
||
|
||
||T1||/||T2|| : 0.4331
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | -0.090469 |
|
||
| 5 6 | 1 1 | 13 | | -0.378832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.887220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.079487
|
||
|
||
Printed all double excitations greater than 0.183526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6021 %
|
||
|
||
Double Excitation Contribution : 99.3979 %
|
||
|
||
||T1||/||T2|| : 0.0778
|
||
|
||
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 | 5 | | 0.047479 |
|
||
| 1 2 | 2 1 | 6 | | -0.030412 |
|
||
| 1 2 | 3 1 | 7 | | -0.016871 |
|
||
| 5 6 | 1 1 | 13 | | -0.032552 |
|
||
| 5 6 | 3 1 | 15 | | -0.030702 |
|
||
| 5 6 | 5 1 | 17 | | -0.020155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.759498 |
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.629794 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
Printed all single excitations greater than 0.015519
|
||
|
||
Printed all double excitations greater than 0.199397
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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 0.0377754046 1.0279210473
|
||
2 0.5457327524 14.8501436023
|
||
3 1.0567990550 28.7569651185
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.029637070732349
|
||
@@ 2 2 -198.521679722868925
|
||
@@ 2 3 -198.010613420290923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.0279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7183 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1064 % / 3.1753 %
|
||
|
||
||T1||/||T2|| : 5.4288
|
||
|
||
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 | 13 | | 0.979866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.163950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.196691
|
||
|
||
|
||
Printed all double excitations greater than 0.036231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.5074 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2665 % / 66.2261 %
|
||
|
||
||T1||/||T2|| : 0.6940
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | 0.163278 |
|
||
| 5 6 | 1 1 | 13 | | 0.528393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.789710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
|
||
Printed all single excitations greater than 0.114030
|
||
|
||
|
||
Printed all double excitations greater than 0.164308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8062 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3583 % / 97.8356 %
|
||
|
||
||T1||/||T2|| : 0.1356
|
||
|
||
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 | 5 | | -0.076880 |
|
||
| 1 2 | 2 1 | 6 | | 0.050275 |
|
||
| 1 2 | 3 1 | 7 | | 0.027723 |
|
||
| 5 6 | 1 1 | 13 | | 0.049431 |
|
||
| 5 6 | 3 1 | 15 | | 0.064119 |
|
||
| 5 6 | 5 1 | 17 | | 0.043098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.816661 |
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.541785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.026879
|
||
|
||
|
||
Printed all double excitations greater than 0.198186
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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 0.0646884939 1.7602634624
|
||
2 0.6231103161 16.9556942153
|
||
3 1.0846591095 29.5150757655
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.002723981362806
|
||
@@ 3 2 -198.444302159244643
|
||
@@ 3 3 -197.982753365797521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7603 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.9188 %
|
||
|
||
Double Excitation Contribution : 16.0812 %
|
||
|
||
||T1||/||T2|| : 2.2844
|
||
|
||
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 | 14 | | 0.913892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.380805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.183214
|
||
|
||
Printed all double excitations greater than 0.080203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9557 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.7954 %
|
||
|
||
Double Excitation Contribution : 84.2046 %
|
||
|
||
||T1||/||T2|| : 0.4331
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | -0.090469 |
|
||
| 5 7 | 1 1 | 14 | | -0.378832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.887220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.079487
|
||
|
||
Printed all double excitations greater than 0.183526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6021 %
|
||
|
||
Double Excitation Contribution : 99.3979 %
|
||
|
||
||T1||/||T2|| : 0.0778
|
||
|
||
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 | 6 | | 0.047479 |
|
||
| 1 3 | 2 1 | 7 | | -0.030412 |
|
||
| 1 3 | 3 1 | 8 | | -0.016871 |
|
||
| 5 7 | 1 1 | 14 | | -0.032552 |
|
||
| 5 7 | 3 1 | 16 | | -0.030702 |
|
||
| 5 7 | 5 1 | 18 | | -0.020155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.759498 |
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.629794 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
Printed all single excitations greater than 0.015519
|
||
|
||
Printed all double excitations greater than 0.199397
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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 0.0377754046 1.0279210473
|
||
2 0.5457327524 14.8501436023
|
||
3 1.0567990550 28.7569651185
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.029637070732349
|
||
@@ 3 2 -198.521679722868925
|
||
@@ 3 3 -198.010613420290923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.0279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7183 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1064 % / 3.1753 %
|
||
|
||
||T1||/||T2|| : 5.4288
|
||
|
||
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 | 14 | | 0.979866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.163950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.196691
|
||
|
||
|
||
Printed all double excitations greater than 0.036231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.5074 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2665 % / 66.2261 %
|
||
|
||
||T1||/||T2|| : 0.6940
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | 0.163278 |
|
||
| 5 7 | 1 1 | 14 | | 0.528393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.789710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
|
||
Printed all single excitations greater than 0.114030
|
||
|
||
|
||
Printed all double excitations greater than 0.164308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8062 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3583 % / 97.8356 %
|
||
|
||
||T1||/||T2|| : 0.1356
|
||
|
||
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 | 6 | | -0.076880 |
|
||
| 1 3 | 2 1 | 7 | | 0.050275 |
|
||
| 1 3 | 3 1 | 8 | | 0.027723 |
|
||
| 5 7 | 1 1 | 14 | | 0.049431 |
|
||
| 5 7 | 3 1 | 16 | | 0.064119 |
|
||
| 5 7 | 5 1 | 18 | | 0.043098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.816661 |
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.541785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.026879
|
||
|
||
|
||
Printed all double excitations greater than 0.198186
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
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 0.2166983275 5.8966614469
|
||
2 0.7202375038 19.5986594389
|
||
3 1.4565777454 39.6354966614
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.850714147810152
|
||
@@ 4 2 -198.347174971478410
|
||
@@ 4 3 -197.610834729911375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0158 %
|
||
|
||
Double Excitation Contribution : 99.9842 %
|
||
|
||
||T1||/||T2|| : 0.0126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.005493 |
|
||
| 3 2 | 1 1 | 3 | | -0.005493 |
|
||
| 6 7 | 1 1 | 10 | | 0.006371 |
|
||
| 7 6 | 1 1 | 8 | | 0.006371 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.784280 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.612560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
Printed all single excitations greater than 0.002512
|
||
|
||
Printed all double excitations greater than 0.199984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0718 %
|
||
|
||
Double Excitation Contribution : 99.9282 %
|
||
|
||
||T1||/||T2|| : 0.0268
|
||
|
||
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 | 5 | | 0.014755 |
|
||
| 3 2 | 1 1 | 3 | | 0.014755 |
|
||
| 6 7 | 1 1 | 10 | | 0.011132 |
|
||
| 7 6 | 1 1 | 8 | | 0.011132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.593377 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.765560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.005358
|
||
|
||
Printed all double excitations greater than 0.199928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.6355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6311 %
|
||
|
||
Double Excitation Contribution : 5.3689 %
|
||
|
||
||T1||/||T2|| : 4.1983
|
||
|
||
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 | 5 | | -0.656667 |
|
||
| 3 2 | 1 1 | 3 | | 0.656624 |
|
||
| 6 7 | 1 1 | 10 | | -0.204867 |
|
||
| 7 6 | 1 1 | 8 | | 0.204850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.075339 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.075342 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.116508 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.116514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.194557
|
||
|
||
Printed all double excitations greater than 0.046342
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
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 0.2135440755 5.8108298855
|
||
2 0.6335764903 17.2404933032
|
||
3 1.4035205766 38.1917376574
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.853868399750922
|
||
@@ 4 2 -198.433835985026974
|
||
@@ 4 3 -197.663891898661859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0614 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0302 % / 99.9084 %
|
||
|
||
||T1||/||T2|| : 0.0248
|
||
|
||
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 | 5 | | 0.010120 |
|
||
| 3 2 | 1 1 | 3 | | -0.010120 |
|
||
| 6 7 | 1 1 | 10 | | -0.013097 |
|
||
| 7 6 | 1 1 | 8 | | 0.013097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.801153 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.589378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.004958
|
||
|
||
|
||
Printed all double excitations greater than 0.199939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2544 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0643 % / 99.6813 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.028101 |
|
||
| 3 2 | 1 1 | 3 | | 0.028101 |
|
||
| 6 7 | 1 1 | 10 | | -0.020386 |
|
||
| 7 6 | 1 1 | 8 | | 0.020386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.569188 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.782447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.010087
|
||
|
||
|
||
Printed all double excitations greater than 0.199745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.1917 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0660 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1370 % / 1.7970 %
|
||
|
||
||T1||/||T2|| : 7.1209
|
||
|
||
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 | 5 | | 0.637462 |
|
||
| 3 2 | 1 1 | 3 | | 0.637462 |
|
||
| 6 7 | 1 1 | 10 | | 0.289554 |
|
||
| 7 6 | 1 1 | 8 | | 0.289554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.063640 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.063640 |
|
||
| 8 6 2 1 | 1 1 1 2 | 5 3 | (-) 668 | -0.036551 |
|
||
| 7 5 1 2 | 1 2 2 1 | 3 6 | (-) 723 | 0.036551 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.047039 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.047039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9978
|
||
|
||
|
||
Printed all single excitations greater than 0.198057
|
||
|
||
|
||
Printed all double excitations greater than 0.027814
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
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 0.4925822293 13.4038442971
|
||
2 0.7121407165 19.3783346486
|
||
3 0.7573196844 20.6077169026
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.574830245976557
|
||
@@ 5 2 -198.355271758786728
|
||
@@ 5 3 -198.310092790874677
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4038 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1482 %
|
||
|
||
Double Excitation Contribution : 7.8518 %
|
||
|
||
||T1||/||T2|| : 3.4258
|
||
|
||
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 | 7 | | 0.932902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.097819 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.114233 |
|
||
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | 0.073122 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.129563 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.129563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.191988
|
||
|
||
Printed all double excitations greater than 0.056042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0730 %
|
||
|
||
Double Excitation Contribution : 99.9270 %
|
||
|
||
||T1||/||T2|| : 0.0270
|
||
|
||
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 | 22 | | 0.014887 |
|
||
| 3 7 | 1 1 | 24 | | -0.014887 |
|
||
| 6 2 | 1 1 | 13 | | 0.011225 |
|
||
| 7 3 | 1 1 | 15 | | -0.011225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.684659 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.684659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.005403
|
||
|
||
Printed all double excitations greater than 0.199927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6077 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.8059 %
|
||
|
||
Double Excitation Contribution : 94.1941 %
|
||
|
||
||T1||/||T2|| : 0.2483
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | -0.196722 |
|
||
| 5 1 | 1 2 | 7 | | -0.136368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.651574 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.651574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
Printed all single excitations greater than 0.048191
|
||
|
||
Printed all double excitations greater than 0.194107
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
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 0.0656818048 1.7872928262
|
||
2 0.2250168433 6.1230197758
|
||
3 0.9235579999 25.1312915760
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -199.001730670490275
|
||
@@ 5 2 -198.842395632033231
|
||
@@ 5 3 -198.143854475377879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6240 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0847 % / 0.2914 %
|
||
|
||
||T1||/||T2|| : 16.2771
|
||
|
||
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 | 7 | | 0.994194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199624
|
||
|
||
|
||
Printed all double excitations greater than 0.012264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1230 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1959 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0297 % / 99.7744 %
|
||
|
||
||T1||/||T2|| : 0.0443
|
||
|
||
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 | 22 | | -0.013560 |
|
||
| 3 7 | 1 1 | 24 | | -0.013560 |
|
||
| 5 1 | 1 1 | 1 | | -0.011559 |
|
||
| 5 1 | 1 2 | 7 | | -0.034139 |
|
||
| 6 2 | 1 1 | 13 | | 0.010447 |
|
||
| 7 3 | 1 1 | 15 | | 0.010447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.703170 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.703170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.008852
|
||
|
||
|
||
Printed all double excitations greater than 0.199804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7863 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0957 % / 4.1180 %
|
||
|
||
||T1||/||T2|| : 4.7678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.971841 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.181606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.195741
|
||
|
||
|
||
Printed all double excitations greater than 0.041055
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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 0.0983539147 2.6763461620
|
||
2 0.5865067013 15.9596591896
|
||
3 1.0698535829 29.1121968919
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.969058560579441
|
||
@@ 6 2 -198.480905774041588
|
||
@@ 6 3 -197.997558892426753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.2591 %
|
||
|
||
Double Excitation Contribution : 22.7409 %
|
||
|
||
||T1||/||T2|| : 1.8432
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.877028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.459985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
Printed all single excitations greater than 0.175794
|
||
|
||
Printed all double excitations greater than 0.095375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.0348 %
|
||
|
||
Double Excitation Contribution : 76.9652 %
|
||
|
||
||T1||/||T2|| : 0.5471
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | -0.464038 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.847091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.095989
|
||
|
||
Printed all double excitations greater than 0.175460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6124 %
|
||
|
||
Double Excitation Contribution : 99.3876 %
|
||
|
||
||T1||/||T2|| : 0.0785
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.053529 |
|
||
| 1 6 | 2 1 | 15 | | -0.031000 |
|
||
| 1 6 | 3 1 | 16 | | -0.019542 |
|
||
| 5 2 | 1 1 | 5 | | -0.028562 |
|
||
| 5 2 | 3 1 | 7 | | -0.026092 |
|
||
| 5 2 | 5 1 | 9 | | -0.018050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.694981 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.704286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
Printed all single excitations greater than 0.015651
|
||
|
||
Printed all double excitations greater than 0.199387
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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 0.0871916295 2.3726049298
|
||
2 0.5002612031 13.6127998029
|
||
3 1.0867040374 29.5707210838
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.980220845813761
|
||
@@ 6 2 -198.567151272197066
|
||
@@ 6 3 -197.980708437912853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.3726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0657 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0892 % / 4.8451 %
|
||
|
||
||T1||/||T2|| : 4.3893
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.971865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.209780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.195003
|
||
|
||
|
||
Printed all double excitations greater than 0.044427
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 44.7325 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9644 % / 54.3031 %
|
||
|
||
||T1||/||T2|| : 0.8997
|
||
|
||
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 | 15 | | -0.162428 |
|
||
| 5 2 | 1 1 | 5 | | -0.634490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.712803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.133765
|
||
|
||
|
||
Printed all double excitations greater than 0.148684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3623 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3878 % / 97.2500 %
|
||
|
||
||T1||/||T2|| : 0.1555
|
||
|
||
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 | 14 | | 0.113241 |
|
||
| 1 6 | 2 1 | 15 | | -0.063750 |
|
||
| 1 6 | 3 1 | 16 | | -0.037609 |
|
||
| 5 2 | 3 1 | 7 | | -0.051852 |
|
||
| 5 2 | 5 1 | 9 | | -0.037504 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.677808 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.705711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.030739
|
||
|
||
|
||
Printed all double excitations greater than 0.197624
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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 0.0983539147 2.6763461620
|
||
2 0.5865067013 15.9596591896
|
||
3 1.0698535829 29.1121968919
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.969058560579441
|
||
@@ 7 2 -198.480905774041588
|
||
@@ 7 3 -197.997558892426753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.2591 %
|
||
|
||
Double Excitation Contribution : 22.7409 %
|
||
|
||
||T1||/||T2|| : 1.8432
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.877028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.459985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
Printed all single excitations greater than 0.175794
|
||
|
||
Printed all double excitations greater than 0.095375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.0348 %
|
||
|
||
Double Excitation Contribution : 76.9652 %
|
||
|
||
||T1||/||T2|| : 0.5471
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | -0.464038 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.847091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.095989
|
||
|
||
Printed all double excitations greater than 0.175460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6124 %
|
||
|
||
Double Excitation Contribution : 99.3876 %
|
||
|
||
||T1||/||T2|| : 0.0785
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.053529 |
|
||
| 1 7 | 2 1 | 16 | | -0.031000 |
|
||
| 1 7 | 3 1 | 17 | | -0.019542 |
|
||
| 5 3 | 1 1 | 6 | | -0.028562 |
|
||
| 5 3 | 3 1 | 8 | | -0.026092 |
|
||
| 5 3 | 5 1 | 10 | | -0.018050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.694981 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.704286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
Printed all single excitations greater than 0.015651
|
||
|
||
Printed all double excitations greater than 0.199387
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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 0.0871916295 2.3726049298
|
||
2 0.5002612031 13.6127998029
|
||
3 1.0867040374 29.5707210838
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.980220845813761
|
||
@@ 7 2 -198.567151272197066
|
||
@@ 7 3 -197.980708437912853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.3726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0657 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0892 % / 4.8451 %
|
||
|
||
||T1||/||T2|| : 4.3893
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.971865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.209780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.195003
|
||
|
||
|
||
Printed all double excitations greater than 0.044427
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 44.7325 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9644 % / 54.3031 %
|
||
|
||
||T1||/||T2|| : 0.8997
|
||
|
||
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 | 16 | | -0.162428 |
|
||
| 5 3 | 1 1 | 6 | | -0.634490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.712803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.133765
|
||
|
||
|
||
Printed all double excitations greater than 0.148684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3623 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3878 % / 97.2500 %
|
||
|
||
||T1||/||T2|| : 0.1555
|
||
|
||
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 | 15 | | 0.113241 |
|
||
| 1 7 | 2 1 | 16 | | -0.063750 |
|
||
| 1 7 | 3 1 | 17 | | -0.037609 |
|
||
| 5 3 | 3 1 | 8 | | -0.051852 |
|
||
| 5 3 | 5 1 | 10 | | -0.037504 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.677808 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.705711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.030739
|
||
|
||
|
||
Printed all double excitations greater than 0.197624
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
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 0.2224910467 6.0542893560
|
||
2 0.7121407165 19.3783346489
|
||
3 1.4095100292 38.3547189529
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.844921428564589
|
||
@@ 8 2 -198.355271758774734
|
||
@@ 8 3 -197.657902446077401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0167 %
|
||
|
||
Double Excitation Contribution : 99.9833 %
|
||
|
||
||T1||/||T2|| : 0.0129
|
||
|
||
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 | 10 | | -0.006940 |
|
||
| 3 6 | 1 1 | 8 | | 0.006940 |
|
||
| 6 3 | 1 1 | 5 | | 0.005212 |
|
||
| 7 2 | 1 1 | 3 | | -0.005212 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.703934 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.703934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9956
|
||
|
||
Printed all single excitations greater than 0.002583
|
||
|
||
Printed all double excitations greater than 0.199983
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0730 %
|
||
|
||
Double Excitation Contribution : 99.9270 %
|
||
|
||
||T1||/||T2|| : 0.0270
|
||
|
||
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 | 10 | | 0.014887 |
|
||
| 3 6 | 1 1 | 8 | | 0.014887 |
|
||
| 6 3 | 1 1 | 5 | | 0.011225 |
|
||
| 7 2 | 1 1 | 3 | | 0.011225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.684659 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.684659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.005403
|
||
|
||
Printed all double excitations greater than 0.199927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.3547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5442 %
|
||
|
||
Double Excitation Contribution : 4.4558 %
|
||
|
||
||T1||/||T2|| : 4.6306
|
||
|
||
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 | 10 | | -0.676332 |
|
||
| 3 6 | 1 1 | 8 | | 0.676323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.104125 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.104126 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | 354 | 0.052613 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | 734 | -0.052613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
Printed all single excitations greater than 0.195493
|
||
|
||
Printed all double excitations greater than 0.042217
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
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 0.2239877273 6.0950161046
|
||
2 0.6234429015 16.9647443264
|
||
3 1.3636904760 37.1079054867
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.843424748045152
|
||
@@ 8 2 -198.443969573772591
|
||
@@ 8 3 -197.703721999267430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0657 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0296 % / 99.9046 %
|
||
|
||
||T1||/||T2|| : 0.0256
|
||
|
||
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 | 10 | | 0.013729 |
|
||
| 3 6 | 1 1 | 8 | | 0.013729 |
|
||
| 6 3 | 1 1 | 5 | | -0.010353 |
|
||
| 7 2 | 1 1 | 3 | | -0.010353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703663 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.005128
|
||
|
||
|
||
Printed all double excitations greater than 0.199934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2548 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0650 % / 99.6803 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.027623 |
|
||
| 3 6 | 1 1 | 8 | | 0.027623 |
|
||
| 6 3 | 1 1 | 5 | | -0.021065 |
|
||
| 7 2 | 1 1 | 3 | | 0.021065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.683801 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.683801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.010095
|
||
|
||
|
||
Printed all double excitations greater than 0.199745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.1079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5143 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2076 % / 1.2781 %
|
||
|
||
||T1||/||T2|| : 8.1429
|
||
|
||
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 | 10 | | 0.669787 |
|
||
| 3 6 | 1 1 | 8 | | 0.669832 |
|
||
| 6 3 | 1 1 | 5 | | 0.209290 |
|
||
| 7 2 | 1 1 | 3 | | 0.209294 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.046404 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.046396 |
|
||
| 1 3 6 1 | 1 1 1 2 | 14 3 | (-) 327 | -0.027956 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (-) 354 | 0.042044 |
|
||
| 3 2 5 1 | 2 1 1 2 | 13 3 | (-) 687 | -0.027957 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (-) 734 | 0.042041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9971
|
||
|
||
|
||
Printed all single excitations greater than 0.198509
|
||
|
||
|
||
Printed all double excitations greater than 0.024378
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.0674124752985676
|
||
Iter. 1: Coupled cluster CC3 energy : -199.0840786819751429
|
||
Iter. 2: Coupled cluster CC3 energy : -199.0825157566314090
|
||
Iter. 3: Coupled cluster CC3 energy : -199.0857709676083118
|
||
Iter. 4: Coupled cluster CC3 energy : -199.0859637299556653
|
||
Iter. 5: Coupled cluster CC3 energy : -199.0859147861341967
|
||
Iter. 6: Coupled cluster CC3 energy : -199.0859707771879528
|
||
Iter. 7: Coupled cluster CC3 energy : -199.0859369049130407
|
||
Iter. 8: Coupled cluster CC3 energy : -199.0859600796136135
|
||
Iter. 9: Coupled cluster CC3 energy : -199.0859553833785469
|
||
Iter. 10: Coupled cluster CC3 energy : -199.0859556440213680
|
||
Iter. 11: Coupled cluster CC3 energy : -199.0859544367394562
|
||
Iter. 12: Coupled cluster CC3 energy : -199.0859547528399958
|
||
Iter. 13: Coupled cluster CC3 energy : -199.0859546898072097
|
||
Iter. 14: Coupled cluster CC3 energy : -199.0859546354127190
|
||
Iter. 15: Coupled cluster CC3 energy : -199.0859546898503538
|
||
Iter. 16: Coupled cluster CC3 energy : -199.0859547543800261
|
||
Iter. 17: Coupled cluster CC3 energy : -199.0859547620912622
|
||
|
||
CC3 energy converged to within 0.10D-07 is -199.085954762091
|
||
Final 2-norm of the CC vector function: 5.03188238D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6170530240
|
||
|
||
Total RSTAR energy: -199.0674124753
|
||
|
||
Total CC3 energy: -199.0859547621
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1541
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.618935
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1170135276 3.1841000573
|
||
2 0.1206081644 3.2819151011
|
||
3 0.5255295092 14.3003853875
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.968941234492604
|
||
@@ 1 2 -198.965346597664706
|
||
@@ 1 3 -198.560425252928582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0242 %
|
||
|
||
Double Excitation Contribution : 99.9758 %
|
||
|
||
||T1||/||T2|| : 0.0156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.006552 |
|
||
| 3 3 | 1 1 | 13 | | 0.006552 |
|
||
| 6 6 | 1 1 | 21 | | 0.007883 |
|
||
| 6 6 | 2 1 | 22 | | 0.003397 |
|
||
| 7 7 | 1 1 | 23 | | -0.007883 |
|
||
| 7 7 | 2 1 | 24 | | -0.003397 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.564515 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.564515 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.415561 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.415561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
Printed all single excitations greater than 0.003111
|
||
|
||
Printed all double excitations greater than 0.199976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2819 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0414 %
|
||
|
||
Double Excitation Contribution : 99.9586 %
|
||
|
||
||T1||/||T2|| : 0.0204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.006712 |
|
||
| 3 3 | 1 1 | 13 | | 0.006712 |
|
||
| 5 5 | 1 1 | 15 | | 0.012624 |
|
||
| 6 6 | 1 1 | 21 | | -0.008002 |
|
||
| 7 7 | 1 1 | 23 | | -0.008002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.553038 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.553038 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.430301 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.430301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
Printed all single excitations greater than 0.004070
|
||
|
||
Printed all double excitations greater than 0.199959
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.8046 %
|
||
|
||
Double Excitation Contribution : 93.1954 %
|
||
|
||
||T1||/||T2|| : 0.2702
|
||
|
||
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 | 6 | | -0.077643 |
|
||
| 1 1 | 2 2 | 7 | | 0.107377 |
|
||
| 5 5 | 1 1 | 15 | | -0.220590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.219218 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.219218 |
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | -0.771311 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.310139 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.310139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.052171
|
||
|
||
Printed all double excitations greater than 0.193076
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.525530
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.119017 3.238608
|
||
2 0.122565 3.335176
|
||
3 0.528435 14.379452
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.528435
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.118956 3.236957
|
||
2 0.122506 3.333553
|
||
3 0.528351 14.377168
|
||
|
||
Converged root to diff. 0.000084 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.557603528011271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0244 %
|
||
|
||
Double Excitation Contribution : 99.9756 %
|
||
|
||
||T1||/||T2|| : 0.0156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.006588 |
|
||
| 3 3 | 1 1 | 13 | | 0.006588 |
|
||
| 6 6 | 1 1 | 21 | | 0.007921 |
|
||
| 6 6 | 2 1 | 22 | | 0.003392 |
|
||
| 7 7 | 1 1 | 23 | | -0.007921 |
|
||
| 7 7 | 2 1 | 24 | | -0.003392 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.564008 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.564008 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.416239 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.416239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
Printed all single excitations greater than 0.003125
|
||
|
||
Printed all double excitations greater than 0.199976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0416 %
|
||
|
||
Double Excitation Contribution : 99.9584 %
|
||
|
||
||T1||/||T2|| : 0.0204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.006742 |
|
||
| 3 3 | 1 1 | 13 | | 0.006742 |
|
||
| 5 5 | 1 1 | 15 | | 0.012627 |
|
||
| 6 6 | 1 1 | 21 | | -0.008028 |
|
||
| 7 7 | 1 1 | 23 | | -0.008028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.552758 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.552758 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.430659 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.430659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
Printed all single excitations greater than 0.004078
|
||
|
||
Printed all double excitations greater than 0.199958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.9322 %
|
||
|
||
Double Excitation Contribution : 93.0678 %
|
||
|
||
||T1||/||T2|| : 0.2729
|
||
|
||
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 | 6 | | -0.078592 |
|
||
| 1 1 | 2 2 | 7 | | 0.108759 |
|
||
| 5 5 | 1 1 | 15 | | -0.222446 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.214481 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.214481 |
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | -0.778187 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.303818 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.303818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.052658
|
||
|
||
Printed all double excitations greater than 0.192943
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.122506
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.126823 3.451038
|
||
2 0.130215 3.543336
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.130215
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.126686 3.447304
|
||
2 0.130080 3.539667
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.130080
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.126688 3.447369
|
||
2 0.130083 3.539732
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.955872014385989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4474 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0250 %
|
||
|
||
Double Excitation Contribution : 99.9750 %
|
||
|
||
||T1||/||T2|| : 0.0158
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.006699 |
|
||
| 3 3 | 1 1 | 13 | | 0.006699 |
|
||
| 6 6 | 1 1 | 21 | | 0.008018 |
|
||
| 6 6 | 2 1 | 22 | | 0.003379 |
|
||
| 7 7 | 1 1 | 23 | | -0.008018 |
|
||
| 7 7 | 2 1 | 24 | | -0.003379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.562213 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.562213 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.418631 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.418631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
Printed all single excitations greater than 0.003163
|
||
|
||
Printed all double excitations greater than 0.199975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0423 %
|
||
|
||
Double Excitation Contribution : 99.9577 %
|
||
|
||
||T1||/||T2|| : 0.0206
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.006859 |
|
||
| 3 3 | 1 1 | 13 | | 0.006859 |
|
||
| 5 5 | 1 1 | 15 | | 0.012681 |
|
||
| 6 6 | 1 1 | 21 | | -0.008123 |
|
||
| 7 7 | 1 1 | 23 | | -0.008123 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.551735 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.551735 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.431957 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.431957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
Printed all single excitations greater than 0.004115
|
||
|
||
Printed all double excitations greater than 0.199958
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.126688
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.126749 3.449013
|
||
|
||
Converged root to diff. -0.000060 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.959205848596213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0250 %
|
||
|
||
Double Excitation Contribution : 99.9750 %
|
||
|
||
||T1||/||T2|| : 0.0158
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.006699 |
|
||
| 3 3 | 1 1 | 13 | | 0.006699 |
|
||
| 6 6 | 1 1 | 21 | | 0.008018 |
|
||
| 6 6 | 2 1 | 22 | | 0.003379 |
|
||
| 7 7 | 1 1 | 23 | | -0.008018 |
|
||
| 7 7 | 2 1 | 24 | | -0.003379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.562213 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.562213 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.418631 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.418631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
Printed all single excitations greater than 0.003163
|
||
|
||
Printed all double excitations greater than 0.199975
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
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= 1.348378
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8342453157 22.7009698122
|
||
2 1.2347010796 33.5979254607
|
||
3 1.3192185395 35.8977625343
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.251709446343796
|
||
@@ 1 2 -197.851253682520337
|
||
@@ 1 3 -197.766736222624871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9692 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1003 % / 3.9306 %
|
||
|
||
||T1||/||T2|| : 4.8794
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.973596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.173595 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.195928
|
||
|
||
|
||
Printed all double excitations greater than 0.040154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.9470 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3725 % / 64.6805 %
|
||
|
||
||T1||/||T2|| : 0.7169
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.133824 |
|
||
| 1 1 | 1 2 | 6 | | -0.116823 |
|
||
| 5 5 | 1 1 | 15 | | 0.510903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.781361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9503
|
||
|
||
|
||
Printed all single excitations greater than 0.116528
|
||
|
||
|
||
Printed all double excitations greater than 0.162546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.8978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7101 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1960 % / 3.0940 %
|
||
|
||
||T1||/||T2|| : 5.4218
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.592117 |
|
||
| 3 3 | 1 1 | 13 | | 0.592117 |
|
||
| 6 6 | 1 1 | 21 | | 0.339590 |
|
||
| 7 7 | 1 1 | 23 | | 0.339590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.084065 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.084065 |
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.072106 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.046089 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.046089 |
|
||
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.048291 |
|
||
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.048291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.196683
|
||
|
||
|
||
Printed all double excitations greater than 0.036276
|
||
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= 1.319219
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.834360 22.704098
|
||
2 1.235556 33.621199
|
||
3 1.319315 35.900392
|
||
|
||
Converged root to diff. -0.000097 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -197.766639601199557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9789 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1003 % / 3.9208 %
|
||
|
||
||T1||/||T2|| : 4.8856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.973644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.173335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.195938
|
||
|
||
|
||
Printed all double excitations greater than 0.040105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.6212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.9419 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3725 % / 64.6857 %
|
||
|
||
||T1||/||T2|| : 0.7168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.133972 |
|
||
| 1 1 | 1 2 | 6 | | -0.117187 |
|
||
| 5 5 | 1 1 | 15 | | 0.510347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.781299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
|
||
Printed all single excitations greater than 0.116519
|
||
|
||
|
||
Printed all double excitations greater than 0.162552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.9004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7151 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1949 % / 3.0899 %
|
||
|
||
||T1||/||T2|| : 5.4261
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.592074 |
|
||
| 3 3 | 1 1 | 13 | | 0.592074 |
|
||
| 6 6 | 1 1 | 21 | | 0.339624 |
|
||
| 7 7 | 1 1 | 23 | | 0.339624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.083794 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.083794 |
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.072829 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.045921 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.045921 |
|
||
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.048156 |
|
||
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.048156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.196688
|
||
|
||
|
||
Printed all double excitations greater than 0.036248
|
||
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= 1.235556
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.834686 22.712948
|
||
2 1.237930 33.685798
|
||
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= 1.237930
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.834680 22.712793
|
||
2 1.237869 33.684142
|
||
|
||
Converged root to diff. 0.000061 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -197.848085299611995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0052 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1003 % / 3.8945 %
|
||
|
||
||T1||/||T2|| : 4.9023
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.973771 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.172650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.195964
|
||
|
||
|
||
Printed all double excitations greater than 0.039974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.6841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.9267 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3721 % / 64.7012 %
|
||
|
||
||T1||/||T2|| : 0.7166
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.134347 |
|
||
| 1 1 | 1 2 | 6 | | -0.118222 |
|
||
| 5 5 | 1 1 | 15 | | 0.508748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.781087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9492
|
||
|
||
|
||
Printed all single excitations greater than 0.116493
|
||
|
||
|
||
Printed all double excitations greater than 0.162571
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.834680
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.836081 22.750916
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.836081
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.836080 22.750881
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.249875249646010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1168 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1003 % / 3.7828 %
|
||
|
||
||T1||/||T2|| : 4.9751
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.974313 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.169679 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.196078
|
||
|
||
|
||
Printed all double excitations greater than 0.039412
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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= 1.084659
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0541537021 1.4735971935
|
||
2 0.5151301226 14.0174036854
|
||
3 0.9708944843 26.4193828386
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.031801060019404
|
||
@@ 2 2 -198.570824639446840
|
||
@@ 2 3 -198.115060277828860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.4249 %
|
||
|
||
Double Excitation Contribution : 23.5751 %
|
||
|
||
||T1||/||T2|| : 1.8005
|
||
|
||
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 | 13 | | 0.872150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.468507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
Printed all single excitations greater than 0.174843
|
||
|
||
Printed all double excitations greater than 0.097108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.6309 %
|
||
|
||
Double Excitation Contribution : 79.3691 %
|
||
|
||
||T1||/||T2|| : 0.5098
|
||
|
||
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 | 13 | | -0.442292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.866315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.090843
|
||
|
||
Printed all double excitations greater than 0.178179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4658 %
|
||
|
||
Double Excitation Contribution : 99.5342 %
|
||
|
||
||T1||/||T2|| : 0.0684
|
||
|
||
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 | 5 | | 0.040142 |
|
||
| 1 2 | 2 1 | 6 | | -0.025020 |
|
||
| 1 2 | 3 1 | 7 | | -0.014687 |
|
||
| 5 6 | 1 1 | 13 | | -0.032890 |
|
||
| 5 6 | 3 1 | 15 | | -0.026990 |
|
||
| 5 6 | 5 1 | 17 | | -0.017824 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.768418 |
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.621036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
Printed all single excitations greater than 0.013650
|
||
|
||
Printed all double excitations greater than 0.199534
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.970894
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.054801 1.491201
|
||
2 0.518904 14.120084
|
||
3 0.973626 26.493713
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.973626
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.054785 1.490787
|
||
2 0.518817 14.117736
|
||
3 0.973562 26.491980
|
||
|
||
Converged root to diff. 0.000064 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.112392388080679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.6687 %
|
||
|
||
Double Excitation Contribution : 23.3313 %
|
||
|
||
||T1||/||T2|| : 1.8128
|
||
|
||
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 | 13 | | 0.873544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.465937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
Printed all single excitations greater than 0.175121
|
||
|
||
Printed all double excitations greater than 0.096605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.5218 %
|
||
|
||
Double Excitation Contribution : 79.4782 %
|
||
|
||
||T1||/||T2|| : 0.5081
|
||
|
||
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 | 13 | | -0.440900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.866598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.090602
|
||
|
||
Printed all double excitations greater than 0.178301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4703 %
|
||
|
||
Double Excitation Contribution : 99.5297 %
|
||
|
||
||T1||/||T2|| : 0.0687
|
||
|
||
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 | 5 | | 0.040321 |
|
||
| 1 2 | 2 1 | 6 | | -0.025180 |
|
||
| 1 2 | 3 1 | 7 | | -0.014732 |
|
||
| 5 6 | 1 1 | 13 | | -0.033128 |
|
||
| 5 6 | 3 1 | 15 | | -0.027038 |
|
||
| 5 6 | 5 1 | 17 | | -0.017872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.767999 |
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.621437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
Printed all single excitations greater than 0.013716
|
||
|
||
Printed all double excitations greater than 0.199529
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.518817
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.057084 1.553344
|
||
2 0.531477 14.462221
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.531477
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.057025 1.551717
|
||
2 0.531172 14.453921
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.531172
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.057026 1.551755
|
||
2 0.531180 14.454130
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.554775253191707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.5518 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.4752 %
|
||
|
||
Double Excitation Contribution : 22.5248 %
|
||
|
||
||T1||/||T2|| : 1.8546
|
||
|
||
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 | 13 | | 0.878136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.457328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.176040
|
||
|
||
Printed all double excitations greater than 0.094921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.1310 %
|
||
|
||
Double Excitation Contribution : 79.8690 %
|
||
|
||
||T1||/||T2|| : 0.5020
|
||
|
||
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 | 13 | | -0.435919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.867750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.089735
|
||
|
||
Printed all double excitations greater than 0.178739
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.057026
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.059031 1.606316
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.059031
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.059023 1.606108
|
||
|
||
Converged root to diff. 0.000008 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -199.026931386522591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.6061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.1341 %
|
||
|
||
Double Excitation Contribution : 21.8659 %
|
||
|
||
||T1||/||T2|| : 1.8903
|
||
|
||
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 | 13 | | 0.881870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.450169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.176787
|
||
|
||
Printed all double excitations greater than 0.093522
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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= 1.056799
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0340034973 0.9252822298
|
||
2 0.4301310935 11.7044624449
|
||
3 0.9412657971 25.6131452489
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.051951264778893
|
||
@@ 2 2 -198.655823668628130
|
||
@@ 2 3 -198.144688964978030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.9253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8729 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0955 % / 5.0316 %
|
||
|
||
||T1||/||T2|| : 4.3016
|
||
|
||
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 | 13 | | 0.970604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.212325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.194805
|
||
|
||
|
||
Printed all double excitations greater than 0.045286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.7850 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1125 % / 59.1025 %
|
||
|
||
||T1||/||T2|| : 0.8128
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | 0.135126 |
|
||
| 5 6 | 1 1 | 13 | | 0.605743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.751243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.126151
|
||
|
||
|
||
Printed all double excitations greater than 0.155197
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3406 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3584 % / 98.3010 %
|
||
|
||
||T1||/||T2|| : 0.1166
|
||
|
||
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 | 5 | | -0.063656 |
|
||
| 1 2 | 2 1 | 6 | | 0.036698 |
|
||
| 5 6 | 1 1 | 13 | | 0.048681 |
|
||
| 5 6 | 3 1 | 15 | | 0.057765 |
|
||
| 5 6 | 5 1 | 17 | | 0.039327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.850808 |
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.492692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.023157
|
||
|
||
|
||
Printed all double excitations greater than 0.198655
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.941266
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.034474 0.938088
|
||
2 0.434188 11.814865
|
||
3 0.944214 25.693383
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.944214
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.034463 0.937795
|
||
2 0.434088 11.812131
|
||
3 0.944142 25.691416
|
||
|
||
Converged root to diff. 0.000072 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.141812556295605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.9378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9399 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0956 % / 4.9645 %
|
||
|
||
||T1||/||T2|| : 4.3315
|
||
|
||
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 | 13 | | 0.970945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.210784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.194874
|
||
|
||
|
||
Printed all double excitations greater than 0.044990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.6631 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1186 % / 59.2184 %
|
||
|
||
||T1||/||T2|| : 0.8108
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | 0.136145 |
|
||
| 5 6 | 1 1 | 13 | | 0.604326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.751698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.125957
|
||
|
||
|
||
Printed all double excitations greater than 0.155354
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3546 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3586 % / 98.2869 %
|
||
|
||
||T1||/||T2|| : 0.1172
|
||
|
||
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 | 5 | | -0.064039 |
|
||
| 1 2 | 2 1 | 6 | | 0.037209 |
|
||
| 5 6 | 1 1 | 13 | | 0.049041 |
|
||
| 5 6 | 3 1 | 15 | | 0.057833 |
|
||
| 5 6 | 5 1 | 17 | | 0.039380 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.849189 |
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.495252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.023277
|
||
|
||
|
||
Printed all double excitations greater than 0.198641
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.434088
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.036312 0.988095
|
||
2 0.448912 12.215522
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.448912
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.036265 0.986821
|
||
2 0.448540 12.205389
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.448540
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.036266 0.986843
|
||
2 0.448549 12.205635
|
||
|
||
Converged root to diff. -0.000009 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.637405925422854
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.9868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1765 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0961 % / 4.7274 %
|
||
|
||
||T1||/||T2|| : 4.4420
|
||
|
||
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 | 13 | | 0.972150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.205248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.195117
|
||
|
||
|
||
Printed all double excitations greater than 0.043925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.1397 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1399 % / 59.7204 %
|
||
|
||
||T1||/||T2|| : 0.8019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | 0.139853 |
|
||
| 5 6 | 1 1 | 13 | | 0.598458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.753909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.125123
|
||
|
||
|
||
Printed all double excitations greater than 0.156026
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.036266
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.037534 1.021341
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.037534
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.037533 1.021329
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -199.048421603773562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.0213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3238 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0964 % / 4.5798 %
|
||
|
||
||T1||/||T2|| : 4.5149
|
||
|
||
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 | 13 | | 0.972900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.201720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.195268
|
||
|
||
|
||
Printed all double excitations greater than 0.043249
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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= 1.084659
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0541537021 1.4735971935
|
||
2 0.5151301226 14.0174036854
|
||
3 0.9708944843 26.4193828386
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.031801060019404
|
||
@@ 3 2 -198.570824639446869
|
||
@@ 3 3 -198.115060277828860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.4249 %
|
||
|
||
Double Excitation Contribution : 23.5751 %
|
||
|
||
||T1||/||T2|| : 1.8005
|
||
|
||
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 | 14 | | 0.872150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.468507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
Printed all single excitations greater than 0.174843
|
||
|
||
Printed all double excitations greater than 0.097108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.6309 %
|
||
|
||
Double Excitation Contribution : 79.3691 %
|
||
|
||
||T1||/||T2|| : 0.5098
|
||
|
||
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 | 14 | | -0.442292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.866315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.090843
|
||
|
||
Printed all double excitations greater than 0.178179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4658 %
|
||
|
||
Double Excitation Contribution : 99.5342 %
|
||
|
||
||T1||/||T2|| : 0.0684
|
||
|
||
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 | 6 | | 0.040142 |
|
||
| 1 3 | 2 1 | 7 | | -0.025020 |
|
||
| 1 3 | 3 1 | 8 | | -0.014687 |
|
||
| 5 7 | 1 1 | 14 | | -0.032890 |
|
||
| 5 7 | 3 1 | 16 | | -0.026990 |
|
||
| 5 7 | 5 1 | 18 | | -0.017824 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.768418 |
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.621036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
Printed all single excitations greater than 0.013650
|
||
|
||
Printed all double excitations greater than 0.199534
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.970894
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.054801 1.491201
|
||
2 0.518904 14.120084
|
||
3 0.973626 26.493713
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.973626
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.054785 1.490787
|
||
2 0.518817 14.117736
|
||
3 0.973562 26.491980
|
||
|
||
Converged root to diff. 0.000064 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.112392388080679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.6687 %
|
||
|
||
Double Excitation Contribution : 23.3313 %
|
||
|
||
||T1||/||T2|| : 1.8128
|
||
|
||
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 | 14 | | 0.873544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.465937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
Printed all single excitations greater than 0.175121
|
||
|
||
Printed all double excitations greater than 0.096605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.5218 %
|
||
|
||
Double Excitation Contribution : 79.4782 %
|
||
|
||
||T1||/||T2|| : 0.5081
|
||
|
||
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 | 14 | | -0.440900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.866598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.090602
|
||
|
||
Printed all double excitations greater than 0.178301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4703 %
|
||
|
||
Double Excitation Contribution : 99.5297 %
|
||
|
||
||T1||/||T2|| : 0.0687
|
||
|
||
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 | 6 | | 0.040321 |
|
||
| 1 3 | 2 1 | 7 | | -0.025180 |
|
||
| 1 3 | 3 1 | 8 | | -0.014732 |
|
||
| 5 7 | 1 1 | 14 | | -0.033128 |
|
||
| 5 7 | 3 1 | 16 | | -0.027038 |
|
||
| 5 7 | 5 1 | 18 | | -0.017872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.767999 |
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.621437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
Printed all single excitations greater than 0.013716
|
||
|
||
Printed all double excitations greater than 0.199529
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.518817
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.057084 1.553344
|
||
2 0.531477 14.462221
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.531477
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.057025 1.551717
|
||
2 0.531172 14.453921
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.531172
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.057026 1.551755
|
||
2 0.531180 14.454130
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.554775253191707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.5518 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.4752 %
|
||
|
||
Double Excitation Contribution : 22.5248 %
|
||
|
||
||T1||/||T2|| : 1.8546
|
||
|
||
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 | 14 | | 0.878136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.457328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.176040
|
||
|
||
Printed all double excitations greater than 0.094921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.1310 %
|
||
|
||
Double Excitation Contribution : 79.8690 %
|
||
|
||
||T1||/||T2|| : 0.5020
|
||
|
||
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 | 14 | | -0.435919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.867750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.089735
|
||
|
||
Printed all double excitations greater than 0.178739
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.057026
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.059031 1.606316
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.059031
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.059023 1.606108
|
||
|
||
Converged root to diff. 0.000008 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -199.026931386522591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.6061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.1341 %
|
||
|
||
Double Excitation Contribution : 21.8659 %
|
||
|
||
||T1||/||T2|| : 1.8903
|
||
|
||
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 | 14 | | 0.881870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.450169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.176787
|
||
|
||
Printed all double excitations greater than 0.093522
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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= 1.056799
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0340034973 0.9252822298
|
||
2 0.4301310935 11.7044624449
|
||
3 0.9412657971 25.6131452489
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.051951264778893
|
||
@@ 3 2 -198.655823668628130
|
||
@@ 3 3 -198.144688964978030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.9253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8729 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0955 % / 5.0316 %
|
||
|
||
||T1||/||T2|| : 4.3016
|
||
|
||
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 | 14 | | 0.970604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.212325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.194805
|
||
|
||
|
||
Printed all double excitations greater than 0.045286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.7850 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1125 % / 59.1025 %
|
||
|
||
||T1||/||T2|| : 0.8128
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | 0.135126 |
|
||
| 5 7 | 1 1 | 14 | | 0.605743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.751243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.126151
|
||
|
||
|
||
Printed all double excitations greater than 0.155197
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3406 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3584 % / 98.3010 %
|
||
|
||
||T1||/||T2|| : 0.1166
|
||
|
||
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 | 6 | | -0.063656 |
|
||
| 1 3 | 2 1 | 7 | | 0.036698 |
|
||
| 5 7 | 1 1 | 14 | | 0.048681 |
|
||
| 5 7 | 3 1 | 16 | | 0.057765 |
|
||
| 5 7 | 5 1 | 18 | | 0.039327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.850808 |
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.492692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.023157
|
||
|
||
|
||
Printed all double excitations greater than 0.198655
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.941266
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.034474 0.938088
|
||
2 0.434188 11.814865
|
||
3 0.944214 25.693383
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.944214
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.034463 0.937795
|
||
2 0.434088 11.812131
|
||
3 0.944142 25.691416
|
||
|
||
Converged root to diff. 0.000072 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.141812556295605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.9378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9399 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0956 % / 4.9645 %
|
||
|
||
||T1||/||T2|| : 4.3315
|
||
|
||
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 | 14 | | 0.970945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.210784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.194874
|
||
|
||
|
||
Printed all double excitations greater than 0.044990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.6631 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1186 % / 59.2184 %
|
||
|
||
||T1||/||T2|| : 0.8108
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | 0.136145 |
|
||
| 5 7 | 1 1 | 14 | | 0.604326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.751698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.125957
|
||
|
||
|
||
Printed all double excitations greater than 0.155354
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3546 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3586 % / 98.2869 %
|
||
|
||
||T1||/||T2|| : 0.1172
|
||
|
||
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 | 6 | | -0.064039 |
|
||
| 1 3 | 2 1 | 7 | | 0.037209 |
|
||
| 5 7 | 1 1 | 14 | | 0.049041 |
|
||
| 5 7 | 3 1 | 16 | | 0.057833 |
|
||
| 5 7 | 5 1 | 18 | | 0.039380 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.849189 |
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.495252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.023277
|
||
|
||
|
||
Printed all double excitations greater than 0.198641
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.434088
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.036312 0.988095
|
||
2 0.448912 12.215522
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.448912
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.036265 0.986821
|
||
2 0.448540 12.205389
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.448540
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.036266 0.986843
|
||
2 0.448549 12.205635
|
||
|
||
Converged root to diff. -0.000009 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.637405925422854
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.9868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1765 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0961 % / 4.7274 %
|
||
|
||
||T1||/||T2|| : 4.4420
|
||
|
||
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 | 14 | | 0.972150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.205248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.195117
|
||
|
||
|
||
Printed all double excitations greater than 0.043925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.1397 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1399 % / 59.7204 %
|
||
|
||
||T1||/||T2|| : 0.8019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | 0.139853 |
|
||
| 5 7 | 1 1 | 14 | | 0.598458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.753909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.125123
|
||
|
||
|
||
Printed all double excitations greater than 0.156026
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.036266
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.037534 1.021341
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.037534
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.037533 1.021329
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -199.048421603773562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.0213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3238 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0964 % / 4.5798 %
|
||
|
||
||T1||/||T2|| : 4.5149
|
||
|
||
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 | 14 | | 0.972900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.201720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.195268
|
||
|
||
|
||
Printed all double excitations greater than 0.043249
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
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= 1.456578
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0943734368 2.5680318493
|
||
2 0.4626839703 12.5902712830
|
||
3 1.4481497569 39.4061594286
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.991581325243061
|
||
@@ 4 2 -198.623270791814093
|
||
@@ 4 3 -197.637805005189364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0112 %
|
||
|
||
Double Excitation Contribution : 99.9888 %
|
||
|
||
||T1||/||T2|| : 0.0106
|
||
|
||
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 | 5 | | -0.004373 |
|
||
| 3 2 | 1 1 | 3 | | -0.004373 |
|
||
| 6 7 | 1 1 | 10 | | 0.005348 |
|
||
| 6 7 | 2 1 | 11 | | 0.002452 |
|
||
| 7 6 | 1 1 | 8 | | 0.005348 |
|
||
| 7 6 | 2 1 | 9 | | 0.002452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.812317 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.575010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
Printed all single excitations greater than 0.002114
|
||
|
||
Printed all double excitations greater than 0.199989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0200 %
|
||
|
||
Double Excitation Contribution : 99.9800 %
|
||
|
||
||T1||/||T2|| : 0.0141
|
||
|
||
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 | 5 | | 0.007676 |
|
||
| 2 3 | 2 1 | 6 | | 0.002989 |
|
||
| 3 2 | 1 1 | 3 | | 0.007676 |
|
||
| 3 2 | 2 1 | 4 | | 0.002989 |
|
||
| 6 7 | 1 1 | 10 | | 0.005221 |
|
||
| 7 6 | 1 1 | 8 | | 0.005221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.569926 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.806849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
Printed all single excitations greater than 0.002826
|
||
|
||
Printed all double excitations greater than 0.199980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.4062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9527 %
|
||
|
||
Double Excitation Contribution : 10.0473 %
|
||
|
||
||T1||/||T2|| : 2.9921
|
||
|
||
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 | 5 | | -0.643250 |
|
||
| 3 2 | 1 1 | 3 | | 0.643222 |
|
||
| 6 7 | 1 1 | 10 | | -0.189757 |
|
||
| 7 6 | 1 1 | 8 | | 0.189750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.112076 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.112083 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.165278 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.165287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
Printed all single excitations greater than 0.189687
|
||
|
||
Printed all double excitations greater than 0.063395
|
||
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= 1.448150
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.094657 2.575750
|
||
2 0.463607 12.615388
|
||
3 1.448183 39.407057
|
||
|
||
Converged root to diff. -0.000033 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -197.637772034312491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0112 %
|
||
|
||
Double Excitation Contribution : 99.9888 %
|
||
|
||
||T1||/||T2|| : 0.0106
|
||
|
||
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 | 5 | | -0.004376 |
|
||
| 3 2 | 1 1 | 3 | | -0.004376 |
|
||
| 6 7 | 1 1 | 10 | | 0.005352 |
|
||
| 6 7 | 2 1 | 11 | | 0.002451 |
|
||
| 7 6 | 1 1 | 8 | | 0.005352 |
|
||
| 7 6 | 2 1 | 9 | | 0.002451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.812142 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.575257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
Printed all single excitations greater than 0.002115
|
||
|
||
Printed all double excitations greater than 0.199989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0201 %
|
||
|
||
Double Excitation Contribution : 99.9799 %
|
||
|
||
||T1||/||T2|| : 0.0142
|
||
|
||
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 | 5 | | 0.007698 |
|
||
| 2 3 | 2 1 | 6 | | 0.002990 |
|
||
| 3 2 | 1 1 | 3 | | 0.007698 |
|
||
| 3 2 | 2 1 | 4 | | 0.002990 |
|
||
| 6 7 | 1 1 | 10 | | 0.005241 |
|
||
| 7 6 | 1 1 | 8 | | 0.005241 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.570133 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.806634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
Printed all single excitations greater than 0.002834
|
||
|
||
Printed all double excitations greater than 0.199980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.4071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9718 %
|
||
|
||
Double Excitation Contribution : 10.0282 %
|
||
|
||
||T1||/||T2|| : 2.9953
|
||
|
||
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 | 5 | | -0.643290 |
|
||
| 3 2 | 1 1 | 3 | | 0.643264 |
|
||
| 6 7 | 1 1 | 10 | | -0.189870 |
|
||
| 7 6 | 1 1 | 8 | | 0.189864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.112048 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.112056 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.165042 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.165050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
Printed all single excitations greater than 0.189707
|
||
|
||
Printed all double excitations greater than 0.063335
|
||
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= 0.463607
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.120301 3.273548
|
||
2 0.537601 14.628861
|
||
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= 0.537601
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.118762 3.231681
|
||
2 0.533642 14.521146
|
||
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= 0.533642
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.118846 3.233955
|
||
2 0.533859 14.527034
|
||
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= 0.533859
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.118841 3.233831
|
||
2 0.533847 14.526710
|
||
|
||
Converged root to diff. 0.000012 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.552107972258170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0122 %
|
||
|
||
Double Excitation Contribution : 99.9878 %
|
||
|
||
||T1||/||T2|| : 0.0111
|
||
|
||
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 | 5 | | -0.004668 |
|
||
| 3 2 | 1 1 | 3 | | -0.004668 |
|
||
| 6 7 | 1 1 | 10 | | 0.005608 |
|
||
| 6 7 | 2 1 | 11 | | 0.002407 |
|
||
| 7 6 | 1 1 | 8 | | 0.005608 |
|
||
| 7 6 | 2 1 | 9 | | 0.002407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.800787 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.590861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
Printed all single excitations greater than 0.002214
|
||
|
||
Printed all double excitations greater than 0.199988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0304 %
|
||
|
||
Double Excitation Contribution : 99.9696 %
|
||
|
||
||T1||/||T2|| : 0.0174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.009565 |
|
||
| 3 2 | 1 1 | 3 | | 0.009565 |
|
||
| 6 7 | 1 1 | 10 | | 0.006796 |
|
||
| 7 6 | 1 1 | 8 | | 0.006796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.582384 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.792106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.003489
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.118841
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.126888 3.452807
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.126888
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.126744 3.448886
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.126744
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.126747 3.448956
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.959207957601421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0126 %
|
||
|
||
Double Excitation Contribution : 99.9874 %
|
||
|
||
||T1||/||T2|| : 0.0112
|
||
|
||
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 | 5 | | -0.004756 |
|
||
| 3 2 | 1 1 | 3 | | -0.004756 |
|
||
| 6 7 | 1 1 | 10 | | 0.005693 |
|
||
| 6 7 | 2 1 | 11 | | 0.002398 |
|
||
| 7 6 | 1 1 | 8 | | 0.005693 |
|
||
| 7 6 | 2 1 | 9 | | 0.002398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.798170 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.594367 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
Printed all single excitations greater than 0.002245
|
||
|
||
Printed all double excitations greater than 0.199987
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
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= 1.403521
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0894097618 2.4329633800
|
||
2 0.3747376641 10.1971305549
|
||
3 1.3926860552 37.8969153311
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.996545000306611
|
||
@@ 4 2 -198.711217098024605
|
||
@@ 4 3 -197.693268706918985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0436 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0342 % / 99.9221 %
|
||
|
||
||T1||/||T2|| : 0.0209
|
||
|
||
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 | 5 | | 0.007903 |
|
||
| 3 2 | 1 1 | 3 | | -0.007903 |
|
||
| 6 7 | 1 1 | 10 | | -0.011063 |
|
||
| 6 7 | 2 1 | 11 | | -0.005168 |
|
||
| 7 6 | 1 1 | 8 | | 0.011063 |
|
||
| 7 6 | 2 1 | 9 | | 0.005168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.849182 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.518046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.004178
|
||
|
||
|
||
Printed all double excitations greater than 0.199956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0694 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0601 % / 99.8705 %
|
||
|
||
||T1||/||T2|| : 0.0264
|
||
|
||
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 | 5 | | -0.014878 |
|
||
| 2 3 | 2 1 | 6 | | -0.005995 |
|
||
| 3 2 | 1 1 | 3 | | 0.014878 |
|
||
| 3 2 | 2 1 | 4 | | 0.005995 |
|
||
| 6 7 | 1 1 | 10 | | -0.008648 |
|
||
| 7 6 | 1 1 | 8 | | 0.008648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.512491 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.844416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.005269
|
||
|
||
|
||
Printed all double excitations greater than 0.199931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.8969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9806 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2114 % / 3.8080 %
|
||
|
||
||T1||/||T2|| : 4.8866
|
||
|
||
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 | 5 | | 0.629596 |
|
||
| 3 2 | 1 1 | 3 | | 0.629596 |
|
||
| 6 7 | 1 1 | 10 | | 0.288757 |
|
||
| 7 6 | 1 1 | 8 | | 0.288757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.103448 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.103448 |
|
||
| 8 6 2 1 | 1 1 1 2 | 5 3 | (-) 668 | -0.053848 |
|
||
| 7 5 1 2 | 1 2 2 1 | 3 6 | (-) 723 | 0.053848 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.060911 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.060911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9971
|
||
|
||
|
||
Printed all single excitations greater than 0.195939
|
||
|
||
|
||
Printed all double excitations greater than 0.040097
|
||
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= 1.392686
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.089797 2.443489
|
||
2 0.375904 10.228879
|
||
3 1.392713 37.897649
|
||
|
||
Converged root to diff. -0.000027 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -197.693241754923292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0437 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0342 % / 99.9221 %
|
||
|
||
||T1||/||T2|| : 0.0209
|
||
|
||
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 | 5 | | 0.007916 |
|
||
| 3 2 | 1 1 | 3 | | -0.007916 |
|
||
| 6 7 | 1 1 | 10 | | -0.011075 |
|
||
| 6 7 | 2 1 | 11 | | -0.005166 |
|
||
| 7 6 | 1 1 | 8 | | 0.011075 |
|
||
| 7 6 | 2 1 | 9 | | 0.005166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.848787 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.518691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.004182
|
||
|
||
|
||
Printed all double excitations greater than 0.199956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0699 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0602 % / 99.8699 %
|
||
|
||
||T1||/||T2|| : 0.0265
|
||
|
||
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 | 5 | | -0.014931 |
|
||
| 2 3 | 2 1 | 6 | | -0.005997 |
|
||
| 3 2 | 1 1 | 3 | | 0.014931 |
|
||
| 3 2 | 2 1 | 4 | | 0.005997 |
|
||
| 6 7 | 1 1 | 10 | | -0.008701 |
|
||
| 7 6 | 1 1 | 8 | | 0.008701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.513088 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.843969 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.005288
|
||
|
||
|
||
Printed all double excitations greater than 0.199930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.8976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2109 % / 3.8060 %
|
||
|
||
||T1||/||T2|| : 4.8882
|
||
|
||
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 | 5 | | 0.629633 |
|
||
| 3 2 | 1 1 | 3 | | 0.629633 |
|
||
| 6 7 | 1 1 | 10 | | 0.288696 |
|
||
| 7 6 | 1 1 | 8 | | 0.288696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.103430 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.103430 |
|
||
| 8 6 2 1 | 1 1 1 2 | 5 3 | (-) 668 | -0.053846 |
|
||
| 7 5 1 2 | 1 2 2 1 | 3 6 | (-) 723 | 0.053846 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.060872 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.060872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9971
|
||
|
||
|
||
Printed all single excitations greater than 0.195942
|
||
|
||
|
||
Printed all double excitations greater than 0.040085
|
||
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= 0.375904
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117059 3.185329
|
||
2 0.451069 12.274214
|
||
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= 0.451069
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.115483 3.142454
|
||
2 0.447116 12.166656
|
||
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= 0.447116
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.115567 3.144742
|
||
2 0.447328 12.172427
|
||
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= 0.447328
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.115563 3.144619
|
||
2 0.447317 12.172115
|
||
|
||
Converged root to diff. 0.000011 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.638637742375465
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0481 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0328 % / 99.9192 %
|
||
|
||
||T1||/||T2|| : 0.0219
|
||
|
||
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 | 5 | | 0.008543 |
|
||
| 3 2 | 1 1 | 3 | | -0.008543 |
|
||
| 6 7 | 1 1 | 10 | | -0.011602 |
|
||
| 6 7 | 2 1 | 11 | | -0.005026 |
|
||
| 7 6 | 1 1 | 8 | | 0.011602 |
|
||
| 7 6 | 2 1 | 9 | | 0.005026 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.828625 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.550196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.004385
|
||
|
||
|
||
Printed all double excitations greater than 0.199952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1068 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0613 % / 99.8318 %
|
||
|
||
||T1||/||T2|| : 0.0327
|
||
|
||
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 | 5 | | -0.018394 |
|
||
| 3 2 | 1 1 | 3 | | 0.018394 |
|
||
| 6 7 | 1 1 | 10 | | -0.011888 |
|
||
| 7 6 | 1 1 | 8 | | 0.011888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.541205 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.820458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.006538
|
||
|
||
|
||
Printed all double excitations greater than 0.199893
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.115563
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122145 3.323744
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.122145
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122023 3.320418
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.122023
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122025 3.320479
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.963929382509633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3205 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0491 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0325 % / 99.9185 %
|
||
|
||
||T1||/||T2|| : 0.0222
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.008674 |
|
||
| 3 2 | 1 1 | 3 | | -0.008674 |
|
||
| 6 7 | 1 1 | 10 | | -0.011725 |
|
||
| 6 7 | 2 1 | 11 | | -0.005002 |
|
||
| 7 6 | 1 1 | 8 | | 0.011725 |
|
||
| 7 6 | 2 1 | 9 | | 0.005002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.825003 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.555588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.004431
|
||
|
||
|
||
Printed all double excitations greater than 0.199951
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.757320
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4537679338 12.3476535894
|
||
2 0.5104407603 13.8897996445
|
||
3 0.5898957660 16.0518803331
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.632186828270335
|
||
@@ 5 2 -198.575514001809211
|
||
@@ 5 3 -198.496058996067006
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.9888 %
|
||
|
||
Double Excitation Contribution : 15.0112 %
|
||
|
||
||T1||/||T2|| : 2.3794
|
||
|
||
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 | 7 | | 0.903177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.097881 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.239742 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.239742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.184379
|
||
|
||
Printed all double excitations greater than 0.077488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8898 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0282 %
|
||
|
||
Double Excitation Contribution : 99.9718 %
|
||
|
||
||T1||/||T2|| : 0.0168
|
||
|
||
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 | 22 | | 0.008759 |
|
||
| 3 7 | 1 1 | 24 | | -0.008759 |
|
||
| 6 2 | 1 1 | 13 | | 0.007039 |
|
||
| 7 3 | 1 1 | 15 | | -0.007039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.695642 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.695642 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.003356
|
||
|
||
Printed all double excitations greater than 0.199972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.9157 %
|
||
|
||
Double Excitation Contribution : 88.0843 %
|
||
|
||
||T1||/||T2|| : 0.3678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | -0.116840 |
|
||
| 5 1 | 1 2 | 7 | | -0.320220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.637770 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.637770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.069038
|
||
|
||
Printed all double excitations greater than 0.187706
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.589896
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.457648 12.453226
|
||
2 0.520597 14.166170
|
||
3 0.598346 16.281829
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.598346
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.457466 12.448294
|
||
2 0.520110 14.152925
|
||
3 0.597940 16.270775
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.597940
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.457475 12.448519
|
||
2 0.520134 14.153568
|
||
3 0.597960 16.271310
|
||
|
||
Converged root to diff. -0.000020 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.487995105944606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.6441 %
|
||
|
||
Double Excitation Contribution : 14.3559 %
|
||
|
||
||T1||/||T2|| : 2.4425
|
||
|
||
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 | 7 | | 0.906236 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.099789 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.231915 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.231915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.185088
|
||
|
||
Printed all double excitations greater than 0.075778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0297 %
|
||
|
||
Double Excitation Contribution : 99.9703 %
|
||
|
||
||T1||/||T2|| : 0.0172
|
||
|
||
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 | 22 | | 0.009034 |
|
||
| 3 7 | 1 1 | 24 | | -0.009034 |
|
||
| 6 2 | 1 1 | 13 | | 0.007238 |
|
||
| 7 3 | 1 1 | 15 | | -0.007238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.695169 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.695169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.003448
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.0943 %
|
||
|
||
Double Excitation Contribution : 88.9057 %
|
||
|
||
||T1||/||T2|| : 0.3533
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | -0.119022 |
|
||
| 5 1 | 1 2 | 7 | | -0.306633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.640581 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.640581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.066616
|
||
|
||
Printed all double excitations greater than 0.188580
|
||
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= 0.520134
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.459115 12.493148
|
||
2 0.524517 14.272845
|
||
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= 0.524517
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.459025 12.490703
|
||
2 0.524276 14.266276
|
||
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= 0.524276
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.459030 12.490829
|
||
2 0.524289 14.266641
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.561665328962135
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.9202 %
|
||
|
||
Double Excitation Contribution : 14.0798 %
|
||
|
||
||T1||/||T2|| : 2.4703
|
||
|
||
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 | 7 | | 0.907518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.076265 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.100591 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.228537 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.228537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.185386
|
||
|
||
Printed all double excitations greater than 0.075046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0304 %
|
||
|
||
Double Excitation Contribution : 99.9696 %
|
||
|
||
||T1||/||T2|| : 0.0174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.009157 |
|
||
| 3 7 | 1 1 | 24 | | -0.009157 |
|
||
| 6 2 | 1 1 | 13 | | 0.007319 |
|
||
| 7 3 | 1 1 | 15 | | -0.007319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.694965 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.694965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.003488
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.459030
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.460336 12.526375
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.460336
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.460312 12.525725
|
||
|
||
Converged root to diff. 0.000024 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.625642827548347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.1235 %
|
||
|
||
Double Excitation Contribution : 13.8765 %
|
||
|
||
||T1||/||T2|| : 2.4913
|
||
|
||
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 | 7 | | 0.908438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.076868 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.101213 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.225985 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.225985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.185605
|
||
|
||
Printed all double excitations greater than 0.074502
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.923558
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0772228072 2.1013394764
|
||
2 0.1206974364 3.2843443143
|
||
3 0.9148602652 24.8946141758
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -199.008731954892966
|
||
@@ 5 2 -198.965257325717857
|
||
@@ 5 3 -198.171094496853641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1013 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5203 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0838 % / 0.3959 %
|
||
|
||
||T1||/||T2|| : 14.4035
|
||
|
||
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 | 7 | | 0.993794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014683 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.023021 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.023021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199520
|
||
|
||
|
||
Printed all double excitations greater than 0.013852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5265 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0333 % / 98.4403 %
|
||
|
||
||T1||/||T2|| : 0.1245
|
||
|
||
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 | 7 | | -0.120986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.698386 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.698386 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.024710
|
||
|
||
|
||
Printed all double excitations greater than 0.198468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0928 % / 7.3159 %
|
||
|
||
||T1||/||T2|| : 3.5352
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.955755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.253588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.192449
|
||
|
||
|
||
Printed all double excitations greater than 0.054438
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.914860
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.077232 2.101586
|
||
2 0.120904 3.289957
|
||
3 0.914869 24.894843
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.171086081730010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5213 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0838 % / 0.3949 %
|
||
|
||
||T1||/||T2|| : 14.4184
|
||
|
||
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 | 7 | | 0.993799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014683 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.022914 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.022914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199521
|
||
|
||
|
||
Printed all double excitations greater than 0.013838
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2900 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5135 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0333 % / 98.4532 %
|
||
|
||
||T1||/||T2|| : 0.1240
|
||
|
||
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 | 7 | | -0.120453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.698432 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.698432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.024605
|
||
|
||
|
||
Printed all double excitations greater than 0.198481
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0928 % / 7.3159 %
|
||
|
||
||T1||/||T2|| : 3.5352
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.955755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.253588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.192449
|
||
|
||
|
||
Printed all double excitations greater than 0.054438
|
||
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= 0.120904
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.077967 2.121576
|
||
2 0.136909 3.725478
|
||
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= 0.136909
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.077955 2.121271
|
||
2 0.136632 3.717956
|
||
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= 0.136632
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.077955 2.121276
|
||
2 0.136637 3.718086
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.949317620869209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5711 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0835 % / 0.3454 %
|
||
|
||
||T1||/||T2|| : 15.2370
|
||
|
||
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 | 7 | | 0.994029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014633 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.016835 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.016835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199571
|
||
|
||
|
||
Printed all double excitations greater than 0.013098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8820 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0322 % / 99.0858 %
|
||
|
||
||T1||/||T2|| : 0.0943
|
||
|
||
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 | 7 | | -0.090494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.700677 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.700677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.018783
|
||
|
||
|
||
Printed all double excitations greater than 0.199116
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.077955
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.077995 2.122346
|
||
|
||
Converged root to diff. -0.000039 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -199.007959983414992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5711 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0835 % / 0.3454 %
|
||
|
||
||T1||/||T2|| : 15.2370
|
||
|
||
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 | 7 | | 0.994029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014633 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.016835 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.016835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199571
|
||
|
||
|
||
Printed all double excitations greater than 0.013098
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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= 1.069854
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0773782452 2.1055691583
|
||
2 0.4866623487 13.2427561511
|
||
3 0.9594112121 26.1069071081
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.008576516941048
|
||
@@ 6 2 -198.599292413388440
|
||
@@ 6 3 -198.126543549980198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.3274 %
|
||
|
||
Double Excitation Contribution : 34.6726 %
|
||
|
||
||T1||/||T2|| : 1.3726
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.806376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.575058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.161651
|
||
|
||
Printed all double excitations greater than 0.117767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.3170 %
|
||
|
||
Double Excitation Contribution : 68.6830 %
|
||
|
||
||T1||/||T2|| : 0.6753
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | -0.549332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.803482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.111923
|
||
|
||
Printed all double excitations greater than 0.165750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4543 %
|
||
|
||
Double Excitation Contribution : 99.5457 %
|
||
|
||
||T1||/||T2|| : 0.0676
|
||
|
||
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 | 14 | | 0.044463 |
|
||
| 1 6 | 2 1 | 15 | | -0.025948 |
|
||
| 1 6 | 3 1 | 16 | | -0.017148 |
|
||
| 5 2 | 1 1 | 5 | | -0.027338 |
|
||
| 5 2 | 3 1 | 7 | | -0.023082 |
|
||
| 5 2 | 5 1 | 9 | | -0.015960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.691923 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.708910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.013480
|
||
|
||
Printed all double excitations greater than 0.199545
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.959411
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.078297 2.130574
|
||
2 0.490097 13.336225
|
||
3 0.961984 26.176919
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.961984
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.078276 2.130000
|
||
2 0.490018 13.334081
|
||
3 0.961926 26.175331
|
||
|
||
Converged root to diff. 0.000058 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.124029018945464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1300 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.7228 %
|
||
|
||
Double Excitation Contribution : 34.2772 %
|
||
|
||
||T1||/||T2|| : 1.3847
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.808823 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.571635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.162139
|
||
|
||
Printed all double excitations greater than 0.117093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.1011 %
|
||
|
||
Double Excitation Contribution : 68.8989 %
|
||
|
||
||T1||/||T2|| : 0.6719
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | -0.547238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.804498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.111537
|
||
|
||
Printed all double excitations greater than 0.166011
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4589 %
|
||
|
||
Double Excitation Contribution : 99.5411 %
|
||
|
||
||T1||/||T2|| : 0.0679
|
||
|
||
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 | 14 | | 0.044685 |
|
||
| 1 6 | 2 1 | 15 | | -0.026064 |
|
||
| 1 6 | 3 1 | 16 | | -0.017193 |
|
||
| 5 2 | 1 1 | 5 | | -0.027613 |
|
||
| 5 2 | 3 1 | 7 | | -0.023117 |
|
||
| 5 2 | 5 1 | 9 | | -0.016002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.692080 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.708695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
Printed all single excitations greater than 0.013548
|
||
|
||
Printed all double excitations greater than 0.199541
|
||
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= 0.490018
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.081704 2.223282
|
||
2 0.502302 13.668323
|
||
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= 0.502302
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.081622 2.221052
|
||
2 0.502026 13.660823
|
||
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= 0.502026
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.081624 2.221102
|
||
2 0.502032 13.660997
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.583922347619961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 67.1060 %
|
||
|
||
Double Excitation Contribution : 32.8940 %
|
||
|
||
||T1||/||T2|| : 1.4283
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.817320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.559490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
Printed all single excitations greater than 0.163836
|
||
|
||
Printed all double excitations greater than 0.114707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.3090 %
|
||
|
||
Double Excitation Contribution : 69.6910 %
|
||
|
||
||T1||/||T2|| : 0.6595
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | -0.539520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.808322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.110107
|
||
|
||
Printed all double excitations greater than 0.166962
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.081624
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.084152 2.289885
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.084152
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.084138 2.289505
|
||
|
||
Converged root to diff. 0.000014 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -199.001816981302710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.0686 %
|
||
|
||
Double Excitation Contribution : 31.9314 %
|
||
|
||
||T1||/||T2|| : 1.4600
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.823181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.550879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
Printed all single excitations greater than 0.165007
|
||
|
||
Printed all double excitations greater than 0.113016
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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= 1.086704
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0740900997 2.0160941699
|
||
2 0.3892888727 10.5930890838
|
||
3 0.9732891882 26.4845460483
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.011864662361347
|
||
@@ 6 2 -198.696665889389323
|
||
@@ 6 3 -198.112665573861875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7823 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0770 % / 9.1407 %
|
||
|
||
||T1||/||T2|| : 3.1383
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.949848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.294430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.190559
|
||
|
||
|
||
Printed all double excitations greater than 0.060721
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 57.0257 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7892 % / 42.1851 %
|
||
|
||
||T1||/||T2|| : 1.1519
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | -0.735452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.630985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.151031
|
||
|
||
|
||
Printed all double excitations greater than 0.131110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6268 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3896 % / 97.9836 %
|
||
|
||
||T1||/||T2|| : 0.1286
|
||
|
||
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 | 14 | | 0.091832 |
|
||
| 1 6 | 2 1 | 15 | | -0.049563 |
|
||
| 1 6 | 3 1 | 16 | | -0.032761 |
|
||
| 5 2 | 1 1 | 5 | | -0.025698 |
|
||
| 5 2 | 3 1 | 7 | | -0.046669 |
|
||
| 5 2 | 5 1 | 9 | | -0.033552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.670835 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.718117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.025509
|
||
|
||
|
||
Printed all double excitations greater than 0.198367
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.973289
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.074838 2.036448
|
||
2 0.393226 10.700220
|
||
3 0.975977 26.557692
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.975977
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.074826 2.036119
|
||
2 0.393139 10.697849
|
||
3 0.975917 26.556046
|
||
|
||
Converged root to diff. 0.000060 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.110038008636764
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9650 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0770 % / 8.9580 %
|
||
|
||
||T1||/||T2|| : 3.1730
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.950808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.291344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.190751
|
||
|
||
|
||
Printed all double excitations greater than 0.060117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.7211 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7957 % / 42.4832 %
|
||
|
||
||T1||/||T2|| : 1.1448
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | -0.733033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.633020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
|
||
Printed all single excitations greater than 0.150627
|
||
|
||
|
||
Printed all double excitations greater than 0.131573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6433 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3896 % / 97.9671 %
|
||
|
||
||T1||/||T2|| : 0.1293
|
||
|
||
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 | 14 | | 0.092322 |
|
||
| 1 6 | 2 1 | 15 | | -0.049936 |
|
||
| 1 6 | 3 1 | 16 | | -0.032865 |
|
||
| 5 2 | 1 1 | 5 | | -0.026074 |
|
||
| 5 2 | 3 1 | 7 | | -0.046741 |
|
||
| 5 2 | 5 1 | 9 | | -0.033619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.671325 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.717516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.025638
|
||
|
||
|
||
Printed all double excitations greater than 0.198350
|
||
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= 0.393139
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.078100 2.125197
|
||
2 0.409494 11.142905
|
||
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= 0.409494
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.078020 2.123021
|
||
2 0.409108 11.132400
|
||
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= 0.409108
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.078021 2.123058
|
||
2 0.409117 11.132643
|
||
|
||
Converged root to diff. -0.000009 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.676837660433478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6711 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0774 % / 8.2516 %
|
||
|
||
||T1||/||T2|| : 3.3176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.954501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.279089 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.191490
|
||
|
||
|
||
Printed all double excitations greater than 0.057720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 55.4101 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8214 % / 43.7685 %
|
||
|
||
||T1||/||T2|| : 1.1147
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | -0.722601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.641816 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.148876
|
||
|
||
|
||
Printed all double excitations greater than 0.133551
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.078021
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.079560 2.164941
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.079560
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.079560 2.164940
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -199.006394673772093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9679 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0776 % / 7.9546 %
|
||
|
||
||T1||/||T2|| : 3.3838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.956047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.273771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.191800
|
||
|
||
|
||
Printed all double excitations greater than 0.056682
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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= 1.069854
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0773782452 2.1055691583
|
||
2 0.4866623487 13.2427561511
|
||
3 0.9594112121 26.1069071081
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.008576516941048
|
||
@@ 7 2 -198.599292413388469
|
||
@@ 7 3 -198.126543549980198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.3274 %
|
||
|
||
Double Excitation Contribution : 34.6726 %
|
||
|
||
||T1||/||T2|| : 1.3726
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.806376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.575058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.161651
|
||
|
||
Printed all double excitations greater than 0.117767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.3170 %
|
||
|
||
Double Excitation Contribution : 68.6830 %
|
||
|
||
||T1||/||T2|| : 0.6753
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | -0.549332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.803482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.111923
|
||
|
||
Printed all double excitations greater than 0.165750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4543 %
|
||
|
||
Double Excitation Contribution : 99.5457 %
|
||
|
||
||T1||/||T2|| : 0.0676
|
||
|
||
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 | 15 | | 0.044463 |
|
||
| 1 7 | 2 1 | 16 | | -0.025948 |
|
||
| 1 7 | 3 1 | 17 | | -0.017148 |
|
||
| 5 3 | 1 1 | 6 | | -0.027338 |
|
||
| 5 3 | 3 1 | 8 | | -0.023082 |
|
||
| 5 3 | 5 1 | 10 | | -0.015960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.691923 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.708910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.013480
|
||
|
||
Printed all double excitations greater than 0.199545
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.959411
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.078297 2.130574
|
||
2 0.490097 13.336225
|
||
3 0.961984 26.176919
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.961984
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.078276 2.130000
|
||
2 0.490018 13.334081
|
||
3 0.961926 26.175331
|
||
|
||
Converged root to diff. 0.000058 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.124029018945464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1300 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.7228 %
|
||
|
||
Double Excitation Contribution : 34.2772 %
|
||
|
||
||T1||/||T2|| : 1.3847
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.808823 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.571635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.162139
|
||
|
||
Printed all double excitations greater than 0.117093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.1011 %
|
||
|
||
Double Excitation Contribution : 68.8989 %
|
||
|
||
||T1||/||T2|| : 0.6719
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | -0.547238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.804498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.111537
|
||
|
||
Printed all double excitations greater than 0.166011
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4589 %
|
||
|
||
Double Excitation Contribution : 99.5411 %
|
||
|
||
||T1||/||T2|| : 0.0679
|
||
|
||
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 | 15 | | 0.044685 |
|
||
| 1 7 | 2 1 | 16 | | -0.026064 |
|
||
| 1 7 | 3 1 | 17 | | -0.017193 |
|
||
| 5 3 | 1 1 | 6 | | -0.027613 |
|
||
| 5 3 | 3 1 | 8 | | -0.023117 |
|
||
| 5 3 | 5 1 | 10 | | -0.016002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.692080 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.708695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
Printed all single excitations greater than 0.013548
|
||
|
||
Printed all double excitations greater than 0.199541
|
||
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= 0.490018
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.081704 2.223282
|
||
2 0.502302 13.668323
|
||
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= 0.502302
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.081622 2.221052
|
||
2 0.502026 13.660823
|
||
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= 0.502026
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.081624 2.221102
|
||
2 0.502032 13.660997
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.583922347619961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 67.1060 %
|
||
|
||
Double Excitation Contribution : 32.8940 %
|
||
|
||
||T1||/||T2|| : 1.4283
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.817320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.559490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
Printed all single excitations greater than 0.163836
|
||
|
||
Printed all double excitations greater than 0.114707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.3090 %
|
||
|
||
Double Excitation Contribution : 69.6910 %
|
||
|
||
||T1||/||T2|| : 0.6595
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | -0.539520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.808322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.110107
|
||
|
||
Printed all double excitations greater than 0.166962
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.081624
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.084152 2.289885
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.084152
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.084138 2.289505
|
||
|
||
Converged root to diff. 0.000014 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -199.001816981302710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.0686 %
|
||
|
||
Double Excitation Contribution : 31.9314 %
|
||
|
||
||T1||/||T2|| : 1.4600
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.823181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.550879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
Printed all single excitations greater than 0.165007
|
||
|
||
Printed all double excitations greater than 0.113016
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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= 1.086704
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0740900997 2.0160941699
|
||
2 0.3892888727 10.5930890838
|
||
3 0.9732891882 26.4845460483
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.011864662361347
|
||
@@ 7 2 -198.696665889389323
|
||
@@ 7 3 -198.112665573861875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7823 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0770 % / 9.1407 %
|
||
|
||
||T1||/||T2|| : 3.1383
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.949848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.294430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.190559
|
||
|
||
|
||
Printed all double excitations greater than 0.060721
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 57.0257 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7892 % / 42.1851 %
|
||
|
||
||T1||/||T2|| : 1.1519
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | -0.735452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.630985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.151031
|
||
|
||
|
||
Printed all double excitations greater than 0.131110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6268 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3896 % / 97.9836 %
|
||
|
||
||T1||/||T2|| : 0.1286
|
||
|
||
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 | 15 | | 0.091832 |
|
||
| 1 7 | 2 1 | 16 | | -0.049563 |
|
||
| 1 7 | 3 1 | 17 | | -0.032761 |
|
||
| 5 3 | 1 1 | 6 | | -0.025698 |
|
||
| 5 3 | 3 1 | 8 | | -0.046669 |
|
||
| 5 3 | 5 1 | 10 | | -0.033552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.670835 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.718117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.025509
|
||
|
||
|
||
Printed all double excitations greater than 0.198367
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.973289
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.074838 2.036448
|
||
2 0.393226 10.700220
|
||
3 0.975977 26.557692
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.975977
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.074826 2.036119
|
||
2 0.393139 10.697849
|
||
3 0.975917 26.556046
|
||
|
||
Converged root to diff. 0.000060 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.110038008636792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9650 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0770 % / 8.9580 %
|
||
|
||
||T1||/||T2|| : 3.1730
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.950808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.291344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.190751
|
||
|
||
|
||
Printed all double excitations greater than 0.060117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.7211 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7957 % / 42.4832 %
|
||
|
||
||T1||/||T2|| : 1.1448
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | -0.733033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.633020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
|
||
Printed all single excitations greater than 0.150627
|
||
|
||
|
||
Printed all double excitations greater than 0.131573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6433 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3896 % / 97.9671 %
|
||
|
||
||T1||/||T2|| : 0.1293
|
||
|
||
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 | 15 | | 0.092322 |
|
||
| 1 7 | 2 1 | 16 | | -0.049936 |
|
||
| 1 7 | 3 1 | 17 | | -0.032865 |
|
||
| 5 3 | 1 1 | 6 | | -0.026074 |
|
||
| 5 3 | 3 1 | 8 | | -0.046741 |
|
||
| 5 3 | 5 1 | 10 | | -0.033619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.671325 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.717516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.025638
|
||
|
||
|
||
Printed all double excitations greater than 0.198350
|
||
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= 0.393139
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.078100 2.125197
|
||
2 0.409494 11.142905
|
||
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= 0.409494
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.078020 2.123021
|
||
2 0.409108 11.132400
|
||
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= 0.409108
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.078021 2.123058
|
||
2 0.409117 11.132643
|
||
|
||
Converged root to diff. -0.000009 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.676837660433478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6711 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0774 % / 8.2516 %
|
||
|
||
||T1||/||T2|| : 3.3176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.954501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.279089 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.191490
|
||
|
||
|
||
Printed all double excitations greater than 0.057720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 55.4101 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8214 % / 43.7685 %
|
||
|
||
||T1||/||T2|| : 1.1147
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | -0.722601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.641816 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.148876
|
||
|
||
|
||
Printed all double excitations greater than 0.133551
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.078021
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.079560 2.164941
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.079560
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.079560 2.164940
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -199.006394673772121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9679 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0776 % / 7.9546 %
|
||
|
||
||T1||/||T2|| : 3.3838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.956047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.273771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.191800
|
||
|
||
|
||
Printed all double excitations greater than 0.056682
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
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= 1.409510
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1045765300 2.8456721373
|
||
2 0.4564623657 12.4209728095
|
||
3 1.4042321249 38.2110998705
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.981378232087764
|
||
@@ 8 2 -198.629492396426599
|
||
@@ 8 3 -197.681722637194412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0117 %
|
||
|
||
Double Excitation Contribution : 99.9883 %
|
||
|
||
||T1||/||T2|| : 0.0108
|
||
|
||
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 | 10 | | -0.005572 |
|
||
| 3 6 | 1 1 | 8 | | 0.005572 |
|
||
| 6 3 | 1 1 | 5 | | 0.004440 |
|
||
| 7 2 | 1 1 | 3 | | -0.004440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.703896 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.703896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
Printed all single excitations greater than 0.002166
|
||
|
||
Printed all double excitations greater than 0.199988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0203 %
|
||
|
||
Double Excitation Contribution : 99.9797 %
|
||
|
||
||T1||/||T2|| : 0.0143
|
||
|
||
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 | 10 | | 0.007188 |
|
||
| 3 6 | 1 1 | 8 | | 0.007188 |
|
||
| 6 3 | 1 1 | 5 | | 0.006004 |
|
||
| 7 2 | 1 1 | 3 | | 0.006004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.698103 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.698103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.002851
|
||
|
||
Printed all double excitations greater than 0.199980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.2111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2809 %
|
||
|
||
Double Excitation Contribution : 6.7191 %
|
||
|
||
||T1||/||T2|| : 3.7260
|
||
|
||
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 | 10 | | -0.667395 |
|
||
| 3 6 | 1 1 | 8 | | 0.667388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.134914 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.134916 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | 354 | 0.068318 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | 734 | -0.068319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.193164
|
||
|
||
Printed all double excitations greater than 0.051842
|
||
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= 1.404232
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.104738 2.850066
|
||
2 0.457028 12.436361
|
||
3 1.404241 38.211334
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -197.681714038203097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0117 %
|
||
|
||
Double Excitation Contribution : 99.9883 %
|
||
|
||
||T1||/||T2|| : 0.0108
|
||
|
||
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 | 10 | | -0.005575 |
|
||
| 3 6 | 1 1 | 8 | | 0.005575 |
|
||
| 6 3 | 1 1 | 5 | | 0.004441 |
|
||
| 7 2 | 1 1 | 3 | | -0.004441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.703896 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.703896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
Printed all single excitations greater than 0.002167
|
||
|
||
Printed all double excitations greater than 0.199988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0204 %
|
||
|
||
Double Excitation Contribution : 99.9796 %
|
||
|
||
||T1||/||T2|| : 0.0143
|
||
|
||
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 | 10 | | 0.007193 |
|
||
| 3 6 | 1 1 | 8 | | 0.007193 |
|
||
| 6 3 | 1 1 | 5 | | 0.006014 |
|
||
| 7 2 | 1 1 | 3 | | 0.006014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.698080 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.698080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.002854
|
||
|
||
Printed all double excitations greater than 0.199980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.2113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2851 %
|
||
|
||
Double Excitation Contribution : 6.7149 %
|
||
|
||
||T1||/||T2|| : 3.7272
|
||
|
||
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 | 10 | | -0.667418 |
|
||
| 3 6 | 1 1 | 8 | | 0.667411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.134860 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.134862 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | 354 | 0.068316 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | 734 | -0.068317 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.193168
|
||
|
||
Printed all double excitations greater than 0.051826
|
||
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= 0.457028
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.127880 3.479802
|
||
2 0.527921 14.365462
|
||
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= 0.527921
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.126465 3.441292
|
||
2 0.524088 14.261169
|
||
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= 0.524088
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.126543 3.443402
|
||
2 0.524300 14.266926
|
||
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= 0.524300
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.126538 3.443286
|
||
2 0.524288 14.266606
|
||
|
||
Converged root to diff. 0.000012 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.561666626033286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0129 %
|
||
|
||
Double Excitation Contribution : 99.9871 %
|
||
|
||
||T1||/||T2|| : 0.0113
|
||
|
||
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 | 10 | | -0.005932 |
|
||
| 3 6 | 1 1 | 8 | | 0.005932 |
|
||
| 6 3 | 1 1 | 5 | | 0.004616 |
|
||
| 7 2 | 1 1 | 3 | | -0.004616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.703887 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.703887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
Printed all single excitations greater than 0.002269
|
||
|
||
Printed all double excitations greater than 0.199987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0304 %
|
||
|
||
Double Excitation Contribution : 99.9696 %
|
||
|
||
||T1||/||T2|| : 0.0174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.009156 |
|
||
| 3 6 | 1 1 | 8 | | 0.009156 |
|
||
| 6 3 | 1 1 | 5 | | 0.007316 |
|
||
| 7 2 | 1 1 | 3 | | 0.007316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.694965 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.694965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.003488
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.126538
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.133983 3.645872
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.133983
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.133854 3.642352
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.133854
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.133856 3.642413
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.952098539454340
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0132 %
|
||
|
||
Double Excitation Contribution : 99.9868 %
|
||
|
||
||T1||/||T2|| : 0.0115
|
||
|
||
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 | 10 | | -0.006033 |
|
||
| 3 6 | 1 1 | 8 | | 0.006033 |
|
||
| 6 3 | 1 1 | 5 | | 0.004676 |
|
||
| 7 2 | 1 1 | 3 | | -0.004676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.703885 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.703885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
Printed all single excitations greater than 0.002300
|
||
|
||
Printed all double excitations greater than 0.199987
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
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= 1.363690
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1076257373 2.9286452875
|
||
2 0.3627801209 9.8717492534
|
||
3 1.3570196414 36.9263828437
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.978329024830316
|
||
@@ 8 2 -198.723174641195129
|
||
@@ 8 3 -197.728935120649993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0470 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0333 % / 99.9196 %
|
||
|
||
||T1||/||T2|| : 0.0217
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.011138 |
|
||
| 3 6 | 1 1 | 8 | | 0.011138 |
|
||
| 6 3 | 1 1 | 5 | | -0.008879 |
|
||
| 7 2 | 1 1 | 3 | | -0.008879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703658 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.004337
|
||
|
||
|
||
Printed all double excitations greater than 0.199953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0679 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0613 % / 99.8707 %
|
||
|
||
||T1||/||T2|| : 0.0261
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.012915 |
|
||
| 2 7 | 2 1 | 11 | | -0.005307 |
|
||
| 3 6 | 1 1 | 8 | | 0.012915 |
|
||
| 3 6 | 2 1 | 9 | | 0.005307 |
|
||
| 6 3 | 1 1 | 5 | | -0.010977 |
|
||
| 7 2 | 1 1 | 3 | | 0.010977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.697979 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.697979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.005213
|
||
|
||
|
||
Printed all double excitations greater than 0.199932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6236 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3024 % / 2.0740 %
|
||
|
||
||T1||/||T2|| : 6.4093
|
||
|
||
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 | 10 | | 0.664082 |
|
||
| 3 6 | 1 1 | 8 | | 0.664095 |
|
||
| 6 3 | 1 1 | 5 | | 0.216746 |
|
||
| 7 2 | 1 1 | 3 | | 0.216749 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.057837 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.057835 |
|
||
| 1 3 6 1 | 1 1 1 2 | 14 3 | (-) 327 | -0.038536 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (-) 354 | 0.059500 |
|
||
| 3 2 5 1 | 2 1 1 2 | 13 3 | (-) 687 | -0.038536 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (-) 734 | 0.059499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9964
|
||
|
||
|
||
Printed all single excitations greater than 0.197609
|
||
|
||
|
||
Printed all double excitations greater than 0.030831
|
||
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= 1.357020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.107824 2.934038
|
||
2 0.363507 9.891518
|
||
3 1.357029 36.926643
|
||
|
||
Converged root to diff. -0.000010 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -197.728925553256545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0471 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0333 % / 99.9196 %
|
||
|
||
||T1||/||T2|| : 0.0217
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.011145 |
|
||
| 3 6 | 1 1 | 8 | | 0.011145 |
|
||
| 6 3 | 1 1 | 5 | | -0.008882 |
|
||
| 7 2 | 1 1 | 3 | | -0.008882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703658 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.004339
|
||
|
||
|
||
Printed all double excitations greater than 0.199953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0682 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0614 % / 99.8704 %
|
||
|
||
||T1||/||T2|| : 0.0261
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.012950 |
|
||
| 2 7 | 2 1 | 11 | | -0.005310 |
|
||
| 3 6 | 1 1 | 8 | | 0.012950 |
|
||
| 3 6 | 2 1 | 9 | | 0.005310 |
|
||
| 6 3 | 1 1 | 5 | | -0.011006 |
|
||
| 7 2 | 1 1 | 3 | | 0.011006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.697948 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.697948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.005225
|
||
|
||
|
||
Printed all double excitations greater than 0.199932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6249 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3021 % / 2.0730 %
|
||
|
||
||T1||/||T2|| : 6.4112
|
||
|
||
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 | 10 | | 0.664103 |
|
||
| 3 6 | 1 1 | 8 | | 0.664115 |
|
||
| 6 3 | 1 1 | 5 | | 0.216701 |
|
||
| 7 2 | 1 1 | 3 | | 0.216704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.057804 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.057802 |
|
||
| 1 3 6 1 | 1 1 1 2 | 14 3 | (-) 327 | -0.038533 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (-) 354 | 0.059495 |
|
||
| 3 2 5 1 | 2 1 1 2 | 13 3 | (-) 687 | -0.038534 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (-) 734 | 0.059494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9964
|
||
|
||
|
||
Printed all single excitations greater than 0.197611
|
||
|
||
|
||
Printed all double excitations greater than 0.030823
|
||
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= 0.363507
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.131273 3.572127
|
||
2 0.438215 11.924449
|
||
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= 0.438215
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.129838 3.533077
|
||
2 0.434199 11.815154
|
||
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= 0.434199
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.129916 3.535202
|
||
2 0.434419 11.821150
|
||
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= 0.434419
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.129912 3.535086
|
||
2 0.434407 11.820819
|
||
|
||
Converged root to diff. 0.000012 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.651547642540976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0514 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0320 % / 99.9165 %
|
||
|
||
||T1||/||T2|| : 0.0227
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.011834 |
|
||
| 3 6 | 1 1 | 8 | | 0.011834 |
|
||
| 6 3 | 1 1 | 5 | | -0.009225 |
|
||
| 7 2 | 1 1 | 3 | | -0.009225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703643 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.004536
|
||
|
||
|
||
Printed all double excitations greater than 0.199949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1044 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0622 % / 99.8334 %
|
||
|
||
||T1||/||T2|| : 0.0323
|
||
|
||
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 | 10 | | -0.016799 |
|
||
| 3 6 | 1 1 | 8 | | 0.016799 |
|
||
| 6 3 | 1 1 | 5 | | -0.013566 |
|
||
| 7 2 | 1 1 | 3 | | 0.013566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.694643 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.694643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.006461
|
||
|
||
|
||
Printed all double excitations greater than 0.199896
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.129912
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135501 3.687160
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.135501
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135404 3.684525
|
||
|
||
Converged root to diff. 0.000097 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.950550952407298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0525 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0318 % / 99.9157 %
|
||
|
||
||T1||/||T2|| : 0.0229
|
||
|
||
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 | 10 | | 0.011983 |
|
||
| 3 6 | 1 1 | 8 | | 0.011983 |
|
||
| 6 3 | 1 1 | 5 | | -0.009318 |
|
||
| 7 2 | 1 1 | 3 | | -0.009318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703640 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.004582
|
||
|
||
|
||
Printed all double excitations greater than 0.199948
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.6170530240
|
||
Total MP2 energy: -199.0545884343
|
||
Total CC2 energy: -199.0661652938
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8978674 | 24.43221 | 197059.107 | 75.15 |
|
||
| ^1Ag | 2 | 1.1080679 | 30.15206 | 243192.790 | 44.61 |
|
||
| ^1Ag | 3 | 1.2472806 | 33.94023 | 273746.458 | 0.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8449692 | 22.99278 | 185449.293 | 98.51 |
|
||
| ^3Ag | 2 | 1.3265740 | 36.09792 | 291149.340 | 98.59 |
|
||
| ^3Ag | 3 | 1.3871967 | 37.74754 | 304454.479 | 97.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.0791157 | 2.15285 | 17363.890 | 92.70 |
|
||
| ^1B3u | 2 | 1.2406254 | 33.75913 | 272285.794 | 17.99 |
|
||
| ^1B3u | 3 | 1.4708819 | 40.02473 | 322821.267 | 88.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.0428026 | 1.16472 | 9394.094 | 98.28 |
|
||
| ^3B3u | 2 | 1.2159840 | 33.08861 | 266877.629 | 46.36 |
|
||
| ^3B3u | 3 | 1.4436434 | 39.28354 | 316843.100 | 96.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.0791157 | 2.15285 | 17363.890 | 92.70 |
|
||
| ^1B2u | 2 | 1.2406254 | 33.75913 | 272285.794 | 17.99 |
|
||
| ^1B2u | 3 | 1.4708819 | 40.02473 | 322821.267 | 88.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.0428026 | 1.16472 | 9394.094 | 98.28 |
|
||
| ^3B2u | 2 | 1.2159840 | 33.08861 | 266877.629 | 46.36 |
|
||
| ^3B2u | 3 | 1.4436434 | 39.28354 | 316843.100 | 96.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.2472806 | 33.94023 | 273746.457 | 0.13 |
|
||
| ^1B1g | 2 | 1.3617758 | 37.05581 | 298875.246 | 3.28 |
|
||
| ^1B1g | 3 | 1.4163276 | 38.54024 | 310847.982 | 90.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.2472728 | 33.94002 | 273744.737 | 0.53 |
|
||
| ^3B1g | 2 | 1.3615387 | 37.04935 | 298823.198 | 14.13 |
|
||
| ^3B1g | 3 | 1.3871967 | 37.74754 | 304454.471 | 97.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4868723 | 13.24847 | 106856.118 | 97.02 |
|
||
| ^1B1u | 2 | 1.0044613 | 27.33278 | 220453.775 | 84.95 |
|
||
| ^1B1u | 3 | 1.3046694 | 35.50186 | 286341.841 | 1.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0747163 | 2.03313 | 16398.325 | 99.63 |
|
||
| ^3B1u | 2 | 0.9399090 | 25.57622 | 206286.178 | 98.44 |
|
||
| ^3B1u | 3 | 1.2835018 | 34.92586 | 281696.079 | 96.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1295484 | 3.52519 | 28432.582 | 91.33 |
|
||
| ^1B2g | 2 | 1.1905558 | 32.39667 | 261296.783 | 18.84 |
|
||
| ^1B2g | 3 | 1.5147242 | 41.21774 | 332443.534 | 84.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1022987 | 2.78369 | 22451.966 | 98.08 |
|
||
| ^3B2g | 2 | 1.1627447 | 31.63989 | 255192.954 | 46.09 |
|
||
| ^3B2g | 3 | 1.4939851 | 40.65340 | 327891.826 | 97.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1295484 | 3.52519 | 28432.582 | 91.33 |
|
||
| ^1B3g | 2 | 1.1905558 | 32.39667 | 261296.783 | 18.84 |
|
||
| ^1B3g | 3 | 1.5147242 | 41.21774 | 332443.534 | 84.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1022987 | 2.78369 | 22451.966 | 98.08 |
|
||
| ^3B3g | 2 | 1.1627447 | 31.63989 | 255192.954 | 46.09 |
|
||
| ^3B3g | 3 | 1.4939851 | 40.65340 | 327891.826 | 97.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.3045487 | 35.49858 | 286315.346 | 1.67 |
|
||
| ^1Au | 2 | 1.3046696 | 35.50187 | 286341.876 | 1.36 |
|
||
| ^1Au | 3 | 1.3693544 | 37.26203 | 300538.557 | 90.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 1.3039031 | 35.48101 | 286173.658 | 16.27 |
|
||
| ^3Au | 2 | 1.3045356 | 35.49822 | 286312.476 | 6.35 |
|
||
| ^3Au | 3 | 1.3396077 | 36.45258 | 294009.893 | 96.06 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.1682979293
|
||
2 ^1Ag -197.9580974006
|
||
3 ^1Ag -197.8188846463
|
||
1 ^3Ag -198.2211961343
|
||
2 ^3Ag -197.7395912790
|
||
3 ^3Ag -197.6789686057
|
||
1 ^1B3u -198.9870495894
|
||
2 ^1B3u -197.8255399218
|
||
3 ^1B3u -197.5952833593
|
||
1 ^3B3u -199.0233626510
|
||
2 ^3B3u -197.8501813325
|
||
3 ^3B3u -197.6225218962
|
||
1 ^1B2u -198.9870495894
|
||
2 ^1B2u -197.8255399218
|
||
3 ^1B2u -197.5952833593
|
||
1 ^3B2u -199.0233626510
|
||
2 ^3B2u -197.8501813325
|
||
3 ^3B2u -197.6225218962
|
||
1 ^1B1g -197.8188846479
|
||
2 ^1B1g -197.7043894610
|
||
3 ^1B1g -197.6498376617
|
||
1 ^3B1g -197.8188924876
|
||
2 ^3B1g -197.7046266109
|
||
3 ^3B1g -197.6789686403
|
||
1 ^1B1u -198.5792929916
|
||
2 ^1B1u -198.0617039761
|
||
3 ^1B1u -197.7614958551
|
||
1 ^3B1u -198.9914490254
|
||
2 ^3B1u -198.1262562995
|
||
3 ^3B1u -197.7826635059
|
||
1 ^1B2g -198.9366169148
|
||
2 ^1B2g -197.8756095398
|
||
3 ^1B2g -197.5514410873
|
||
1 ^3B2g -198.9638666081
|
||
2 ^3B2g -197.9034206294
|
||
3 ^3B2g -197.5721801948
|
||
1 ^1B3g -198.9366169148
|
||
2 ^1B3g -197.8756095398
|
||
3 ^1B3g -197.5514410873
|
||
1 ^3B3g -198.9638666081
|
||
2 ^3B3g -197.9034206294
|
||
3 ^3B3g -197.5721801948
|
||
1 ^1Au -197.7616165785
|
||
2 ^1Au -197.7614956962
|
||
3 ^1Au -197.6968108569
|
||
1 ^3Au -197.7622621573
|
||
2 ^3Au -197.7616296540
|
||
3 ^3Au -197.7265576430
|
||
|
||
|
||
Total SCF energy: -198.6170530240
|
||
Total RSTAR energy: -199.0661652938
|
||
Total CCSD energy: -199.0674124753
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.2166980 | 5.89665 | 47559.712 | 0.03 |
|
||
| ^1Ag | 2 | 0.2190011 | 5.95932 | 48065.182 | 0.05 |
|
||
| ^1Ag | 3 | 0.6189349 | 16.84207 | 135840.502 | 11.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8360169 | 22.74918 | 183484.492 | 97.16 |
|
||
| ^3Ag | 2 | 1.3231207 | 36.00394 | 290391.417 | 92.08 |
|
||
| ^3Ag | 3 | 1.3483780 | 36.69123 | 295934.761 | 42.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.0646885 | 1.76026 | 14197.483 | 83.92 |
|
||
| ^1B3u | 2 | 0.6231103 | 16.95569 | 136756.906 | 15.80 |
|
||
| ^1B3u | 3 | 1.0846591 | 29.51508 | 238055.156 | 0.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.0377754 | 1.02792 | 8290.743 | 96.72 |
|
||
| ^3B3u | 2 | 0.5457328 | 14.85014 | 119774.494 | 32.51 |
|
||
| ^3B3u | 3 | 1.0567991 | 28.75697 | 231940.581 | 1.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.0646885 | 1.76026 | 14197.483 | 83.92 |
|
||
| ^1B2u | 2 | 0.6231103 | 16.95569 | 136756.906 | 15.80 |
|
||
| ^1B2u | 3 | 1.0846591 | 29.51508 | 238055.156 | 0.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.0377754 | 1.02792 | 8290.743 | 96.72 |
|
||
| ^3B2u | 2 | 0.5457328 | 14.85014 | 119774.494 | 32.51 |
|
||
| ^3B2u | 3 | 1.0567991 | 28.75697 | 231940.581 | 1.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.2166983 | 5.89666 | 47559.785 | 0.02 |
|
||
| ^1B1g | 2 | 0.7202375 | 19.59866 | 158073.859 | 0.07 |
|
||
| ^1B1g | 3 | 1.4565777 | 39.63550 | 319681.861 | 94.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.2135441 | 5.81083 | 46867.507 | 0.06 |
|
||
| ^3B1g | 2 | 0.6335765 | 17.24049 | 139053.965 | 0.25 |
|
||
| ^3B1g | 3 | 1.4035206 | 38.19174 | 308037.158 | 98.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4925822 | 13.40384 | 108109.302 | 92.15 |
|
||
| ^1B1u | 2 | 0.7121407 | 19.37833 | 156296.820 | 0.07 |
|
||
| ^1B1u | 3 | 0.7573197 | 20.60772 | 166212.457 | 5.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0656818 | 1.78729 | 14415.490 | 99.62 |
|
||
| ^3B1u | 2 | 0.2250168 | 6.12302 | 49385.488 | 0.20 |
|
||
| ^3B1u | 3 | 0.9235580 | 25.13129 | 202697.550 | 95.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.0983539 | 2.67635 | 21586.189 | 77.26 |
|
||
| ^1B2g | 2 | 0.5865067 | 15.95966 | 128723.341 | 23.03 |
|
||
| ^1B2g | 3 | 1.0698536 | 29.11220 | 234805.719 | 0.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.0871916 | 2.37260 | 19136.351 | 95.07 |
|
||
| ^3B2g | 2 | 0.5002612 | 13.61280 | 109794.642 | 44.73 |
|
||
| ^3B2g | 3 | 1.0867040 | 29.57072 | 238503.966 | 2.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.0983539 | 2.67635 | 21586.189 | 77.26 |
|
||
| ^1B3g | 2 | 0.5865067 | 15.95966 | 128723.341 | 23.03 |
|
||
| ^1B3g | 3 | 1.0698536 | 29.11220 | 234805.719 | 0.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.0871916 | 2.37260 | 19136.351 | 95.07 |
|
||
| ^3B3g | 2 | 0.5002612 | 13.61280 | 109794.642 | 44.73 |
|
||
| ^3B3g | 3 | 1.0867040 | 29.57072 | 238503.966 | 2.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2224910 | 6.05429 | 48831.140 | 0.02 |
|
||
| ^1Au | 2 | 0.7121407 | 19.37833 | 156296.820 | 0.07 |
|
||
| ^1Au | 3 | 1.4095100 | 38.35472 | 309351.691 | 95.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2239877 | 6.09502 | 49159.623 | 0.07 |
|
||
| ^3Au | 2 | 0.6234429 | 16.96474 | 136829.900 | 0.25 |
|
||
| ^3Au | 3 | 1.3636905 | 37.10791 | 299295.462 | 98.51 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.8507144831
|
||
2 ^1Ag -198.8484113905
|
||
3 ^1Ag -198.4484776003
|
||
1 ^3Ag -198.2313956086
|
||
2 ^3Ag -197.7442918140
|
||
3 ^3Ag -197.7190344801
|
||
1 ^1B3u -199.0027239814
|
||
2 ^1B3u -198.4443021592
|
||
3 ^1B3u -197.9827533658
|
||
1 ^3B3u -199.0296370707
|
||
2 ^3B3u -198.5216797229
|
||
3 ^3B3u -198.0106134203
|
||
1 ^1B2u -199.0027239814
|
||
2 ^1B2u -198.4443021592
|
||
3 ^1B2u -197.9827533658
|
||
1 ^3B2u -199.0296370707
|
||
2 ^3B2u -198.5216797229
|
||
3 ^3B2u -198.0106134203
|
||
1 ^1B1g -198.8507141478
|
||
2 ^1B1g -198.3471749715
|
||
3 ^1B1g -197.6108347299
|
||
1 ^3B1g -198.8538683998
|
||
2 ^3B1g -198.4338359850
|
||
3 ^3B1g -197.6638918987
|
||
1 ^1B1u -198.5748302460
|
||
2 ^1B1u -198.3552717588
|
||
3 ^1B1u -198.3100927909
|
||
1 ^3B1u -199.0017306705
|
||
2 ^3B1u -198.8423956320
|
||
3 ^3B1u -198.1438544754
|
||
1 ^1B2g -198.9690585606
|
||
2 ^1B2g -198.4809057740
|
||
3 ^1B2g -197.9975588924
|
||
1 ^3B2g -198.9802208458
|
||
2 ^3B2g -198.5671512722
|
||
3 ^3B2g -197.9807084379
|
||
1 ^1B3g -198.9690585606
|
||
2 ^1B3g -198.4809057740
|
||
3 ^1B3g -197.9975588924
|
||
1 ^3B3g -198.9802208458
|
||
2 ^3B3g -198.5671512722
|
||
3 ^3B3g -197.9807084379
|
||
1 ^1Au -198.8449214286
|
||
2 ^1Au -198.3552717588
|
||
3 ^1Au -197.6579024461
|
||
1 ^3Au -198.8434247480
|
||
2 ^3Au -198.4439695738
|
||
3 ^3Au -197.7037219993
|
||
|
||
|
||
Total SCF energy: -198.6170530240
|
||
Total RSTAR energy: -199.0674124753
|
||
Total CC3 energy: -199.0859547621
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.1267489 | 3.44901 | 27818.171 | 0.03 |
|
||
| ^1Ag | 2 | 0.1300827 | 3.53973 | 28549.863 | 0.04 |
|
||
| ^1Ag | 3 | 0.5283512 | 14.37717 | 115959.691 | 6.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8360795 | 22.75088 | 183498.241 | 96.12 |
|
||
| ^3Ag | 2 | 1.2378695 | 33.68414 | 271680.941 | 33.93 |
|
||
| ^3Ag | 3 | 1.3193152 | 35.90039 | 289556.206 | 96.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.0590234 | 1.60611 | 12954.133 | 78.13 |
|
||
| ^1B3u | 2 | 0.5311795 | 14.45413 | 116580.426 | 20.13 |
|
||
| ^1B3u | 3 | 0.9735624 | 26.49198 | 213672.241 | 0.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.0375332 | 1.02133 | 8237.576 | 95.32 |
|
||
| ^3B3u | 2 | 0.4485488 | 12.20563 | 98445.090 | 39.14 |
|
||
| ^3B3u | 3 | 0.9441422 | 25.69142 | 207215.261 | 1.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.0590234 | 1.60611 | 12954.133 | 78.13 |
|
||
| ^1B2u | 2 | 0.5311795 | 14.45413 | 116580.426 | 20.13 |
|
||
| ^1B2u | 3 | 0.9735624 | 26.49198 | 213672.241 | 0.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.0375332 | 1.02133 | 8237.576 | 95.32 |
|
||
| ^3B2u | 2 | 0.4485488 | 12.20563 | 98445.090 | 39.14 |
|
||
| ^3B2u | 3 | 0.9441422 | 25.69142 | 207215.261 | 1.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.1267468 | 3.44896 | 27817.708 | 0.01 |
|
||
| ^1B1g | 2 | 0.5338468 | 14.52671 | 117165.826 | 0.03 |
|
||
| ^1B1g | 3 | 1.4481827 | 39.40706 | 317839.367 | 89.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.1220254 | 3.32048 | 26781.475 | 0.05 |
|
||
| ^3B1g | 2 | 0.4473170 | 12.17212 | 98174.737 | 0.11 |
|
||
| ^3B1g | 3 | 1.3927130 | 37.89765 | 305665.171 | 95.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4603119 | 12.52572 | 101026.791 | 86.12 |
|
||
| ^1B1u | 2 | 0.5242894 | 14.26664 | 115068.229 | 0.03 |
|
||
| ^1B1u | 3 | 0.5979597 | 16.27131 | 131236.974 | 11.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0779948 | 2.12235 | 17117.875 | 99.57 |
|
||
| ^3B1u | 2 | 0.1366371 | 3.71809 | 29988.386 | 0.88 |
|
||
| ^3B1u | 3 | 0.9148687 | 24.89484 | 200790.465 | 92.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.0841378 | 2.28951 | 18466.108 | 68.07 |
|
||
| ^1B2g | 2 | 0.5020324 | 13.66100 | 110183.378 | 30.31 |
|
||
| ^1B2g | 3 | 0.9619257 | 26.17533 | 211118.296 | 0.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.0795601 | 2.16494 | 17461.421 | 91.97 |
|
||
| ^3B2g | 2 | 0.4091171 | 11.13264 | 89790.824 | 55.41 |
|
||
| ^3B2g | 3 | 0.9759168 | 26.55605 | 214188.968 | 1.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.0841378 | 2.28951 | 18466.108 | 68.07 |
|
||
| ^1B3g | 2 | 0.5020324 | 13.66100 | 110183.378 | 30.31 |
|
||
| ^1B3g | 3 | 0.9619257 | 26.17533 | 211118.296 | 0.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.0795601 | 2.16494 | 17461.421 | 91.97 |
|
||
| ^3B3g | 2 | 0.4091171 | 11.13264 | 89790.824 | 55.41 |
|
||
| ^3B3g | 3 | 0.9759168 | 26.55605 | 214188.968 | 1.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1338562 | 3.64241 | 29378.045 | 0.01 |
|
||
| ^1Au | 2 | 0.5242881 | 14.26661 | 115067.944 | 0.03 |
|
||
| ^1Au | 3 | 1.4042407 | 38.21133 | 308195.212 | 93.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1354038 | 3.68453 | 29717.701 | 0.05 |
|
||
| ^3Au | 2 | 0.4344071 | 11.82082 | 95341.342 | 0.10 |
|
||
| ^3Au | 3 | 1.3570292 | 36.92664 | 297833.483 | 97.62 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.9592058486
|
||
2 ^1Ag -198.9558720144
|
||
3 ^1Ag -198.5576035280
|
||
1 ^3Ag -198.2498752496
|
||
2 ^3Ag -197.8480852996
|
||
3 ^3Ag -197.7666396012
|
||
1 ^1B3u -199.0269313865
|
||
2 ^1B3u -198.5547752532
|
||
3 ^1B3u -198.1123923881
|
||
1 ^3B3u -199.0484216038
|
||
2 ^3B3u -198.6374059254
|
||
3 ^3B3u -198.1418125563
|
||
1 ^1B2u -199.0269313865
|
||
2 ^1B2u -198.5547752532
|
||
3 ^1B2u -198.1123923881
|
||
1 ^3B2u -199.0484216038
|
||
2 ^3B2u -198.6374059254
|
||
3 ^3B2u -198.1418125563
|
||
1 ^1B1g -198.9592079576
|
||
2 ^1B1g -198.5521079723
|
||
3 ^1B1g -197.6377720343
|
||
1 ^3B1g -198.9639293825
|
||
2 ^3B1g -198.6386377424
|
||
3 ^3B1g -197.6932417549
|
||
1 ^1B1u -198.6256428275
|
||
2 ^1B1u -198.5616653290
|
||
3 ^1B1u -198.4879951059
|
||
1 ^3B1u -199.0079599834
|
||
2 ^3B1u -198.9493176209
|
||
3 ^3B1u -198.1710860817
|
||
1 ^1B2g -199.0018169813
|
||
2 ^1B2g -198.5839223476
|
||
3 ^1B2g -198.1240290189
|
||
1 ^3B2g -199.0063946738
|
||
2 ^3B2g -198.6768376604
|
||
3 ^3B2g -198.1100380086
|
||
1 ^1B3g -199.0018169813
|
||
2 ^1B3g -198.5839223476
|
||
3 ^1B3g -198.1240290189
|
||
1 ^3B3g -199.0063946738
|
||
2 ^3B3g -198.6768376604
|
||
3 ^3B3g -198.1100380086
|
||
1 ^1Au -198.9520985395
|
||
2 ^1Au -198.5616666260
|
||
3 ^1Au -197.6817140382
|
||
1 ^3Au -198.9505509524
|
||
2 ^3Au -198.6515476425
|
||
3 ^3Au -197.7289255533
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1502.620 310.686
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:09:08 2019
|
||
Host name : nazare089.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 25 minutes 3 seconds
|
||
Total wall time used in DALTON: 5 minutes 11 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:09:08 2019
|
||
Host name : nazare089.cluster
|