15127 lines
611 KiB
Plaintext
15127 lines
611 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 08:25:46 2019
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Host name : nazare077.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/N2/DZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
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||
C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-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=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 1.000
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|
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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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--------------------------------------------------------------------------------
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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: 7.00000
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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 = 7 :
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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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7 : 0.00000000 0.00000000 0.50000000 Isotope 1
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|
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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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||
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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|
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* Character table
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||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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||
|
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* Direct product table
|
||
|
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| 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
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
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
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 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
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.5000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 0.529177 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 0.529177
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 1.960630 0.000000 1.000000 0.000000
|
||
IC 1.960630 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 257763.57 MHz ( 8.598067 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 49.000000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N pz 11 - 12
|
||
5 N pz 17 - 18
|
||
6 N dxx 19 + 20
|
||
7 N dyy 25 + 26
|
||
8 N dzz 29 + 30
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
9 N px 7 + 8
|
||
10 N px 13 + 14
|
||
11 N dxz 23 - 24
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
12 N py 9 + 10
|
||
13 N py 15 + 16
|
||
14 N dyz 27 - 28
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
15 N dxy 21 + 22
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
16 N s 1 - 2
|
||
17 N s 3 - 4
|
||
18 N s 5 - 6
|
||
19 N pz 11 + 12
|
||
20 N pz 17 + 18
|
||
21 N dxx 19 - 20
|
||
22 N dyy 25 - 26
|
||
23 N dzz 29 - 30
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
24 N px 7 - 8
|
||
25 N px 13 - 14
|
||
26 N dxz 23 + 24
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
27 N py 9 - 10
|
||
28 N py 15 - 16
|
||
29 N dyz 27 + 28
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
30 N 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: 0.05 seconds
|
||
Total wall time used in HERMIT: 0.02 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
|
||
-16.348879 -1.433010 -0.191877
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.789252
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.789252
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.543917 -0.747379 -0.012537
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.228148
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.228148
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:25:46 2019
|
||
Host name : nazare077.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 14
|
||
@ 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 7 | 2 1 1 0 2 0 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 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 -100.742862489 6.20D+00 -1.01D+02 2 1 1 0 2 0 1 0
|
||
Virial theorem: -V/T = 1.898018
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -104.039518966 1.94D+00 -3.30D+00 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.835532
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -104.156689366 3.08D-01 -1.17D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.859828
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -104.162969585 5.23D-02 -6.28D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.862098
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -104.163264920 9.41D-03 -2.95D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.862361
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -104.163271600 7.68D-04 -6.68D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.862315
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -104.163271650 1.11D-04 -5.00D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.862316
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -104.163271651 6.34D-06 -8.55D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.862315
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -104.163271651 5.13D-07 -3.58D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -104.163271650743 5.13D-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 : 14
|
||
Orbital occupations : 3 1 1 0 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -16.24011788 -1.48997563 -0.59125709 0.71250652 0.87190119
|
||
1.68314654 3.08204447 3.83768232
|
||
|
||
2 B3u -1.11332201 0.61127724 2.74855065
|
||
|
||
3 B2u -1.11332201 0.61127724 2.74855065
|
||
|
||
4 B1g 1.68314654
|
||
|
||
5 B1u -15.71614131 -0.55448946 0.60792147 1.66551651 2.71175329
|
||
2.81093227 4.73549077 14.12134132
|
||
|
||
6 B2g 0.52090085 1.41228839 4.55009393
|
||
|
||
7 B3g 0.52090085 1.41228839 4.55009393
|
||
|
||
8 Au 2.81093227
|
||
|
||
E(LUMO) : 0.52090085 au (symmetry 6)
|
||
- E(HOMO) : -0.55448946 au (symmetry 5)
|
||
------------------------------------------
|
||
gap : 1.07539030 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.026 0.007
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -104.163271650743
|
||
@ Nuclear repulsion: 49.000000000000
|
||
@ Electronic energy: -153.163271650743
|
||
|
||
@ Final gradient norm: 0.000000512555
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:25:46 2019
|
||
Host name : nazare077.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 N :s 0.6706 -0.1896 0.2185 -0.0039 -0.2300 0.0000 0.8770
|
||
2 N :s -0.0521 0.5071 0.4517 0.0367 -1.1049 0.0000 1.9978
|
||
3 N :s 0.0325 -0.1616 0.0846 0.4173 1.6344 -0.0000 -1.5530
|
||
4 N :pz -0.0538 -0.4727 1.0111 -0.5699 -0.0947 0.0000 0.9247
|
||
5 N :pz 0.0182 0.2120 -0.2163 1.9753 -0.6464 -0.0000 0.8147
|
||
6 N :dxx -0.0018 0.0105 -0.0119 -0.0034 -0.1194 -0.2740 0.3140
|
||
7 N :dyy -0.0018 0.0105 -0.0119 -0.0034 -0.1194 0.2740 0.3140
|
||
8 N :dzz 0.0173 0.0503 -0.0987 -0.0660 -0.2712 -0.0000 -0.6964
|
||
|
||
Orbital 8
|
||
1 N :s 0.9130
|
||
2 N :s 4.1640
|
||
3 N :s -1.6589
|
||
4 N :pz 1.2138
|
||
5 N :pz -0.3823
|
||
6 N :dxx -0.4374
|
||
7 N :dyy -0.4374
|
||
8 N :dzz -1.0783
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.7470 0.6009 0.6845
|
||
2 N :px -0.2854 -0.8882 -0.4590
|
||
3 N :dxz -0.0483 -0.0359 0.8947
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.7470 0.6009 0.6845
|
||
2 N :py -0.2854 -0.8882 -0.4590
|
||
3 N :dyz -0.0483 -0.0359 0.8947
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.5481
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7334 -0.0121 -0.0338 0.3601 0.0880 0.0000 0.0183
|
||
2 N :s 0.0449 0.5275 0.2434 1.4969 -0.0125 -0.0000 1.5818
|
||
3 N :s 0.0414 -0.6433 30.3592 -42.1389 14.9558 0.0000 29.2105
|
||
4 N :pz -0.0196 0.4014 0.1172 1.2232 0.3069 0.0000 -0.6809
|
||
5 N :pz -0.0054 0.1881 -7.8531 8.7684 -3.6969 -0.0000 -6.1616
|
||
6 N :dxx -0.0030 0.0067 -0.0587 0.2134 -0.4268 -0.6105 -1.0211
|
||
7 N :dyy -0.0030 0.0067 -0.0587 0.2134 -0.4268 0.6105 -1.0211
|
||
8 N :dzz -0.0005 0.0041 0.0016 0.1319 0.3763 0.0000 -0.7187
|
||
|
||
Orbital 8
|
||
1 N :s 4.4182
|
||
2 N :s 14.3119
|
||
3 N :s -4.7825
|
||
4 N :pz -5.0998
|
||
5 N :pz 1.5930
|
||
6 N :dxx -0.7022
|
||
7 N :dyy -0.7022
|
||
8 N :dzz 0.1151
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.3864 -0.8809 -3.1805
|
||
2 N :px 1.8020 2.0824 0.5715
|
||
3 N :dxz -0.0213 -0.4150 1.4964
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.3864 -0.8809 -3.1805
|
||
2 N :py 1.8020 2.0824 0.5715
|
||
3 N :dyz -0.0213 -0.4150 1.4964
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 1.2211
|
||
|
||
Total CPU time used in SIRIUS : 0.06 seconds
|
||
Total wall time used in SIRIUS : 0.02 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:25:46 2019
|
||
Host name : nazare077.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 31
|
||
Number of t2 amplitudes : 1964
|
||
Total number of amplitudes in ccsd : 1995
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -104.3644131234634074
|
||
Iter. 1: Coupled cluster CC2 energy : -104.3643772103498577
|
||
Iter. 2: Coupled cluster CC2 energy : -104.3651108964232748
|
||
Iter. 3: Coupled cluster CC2 energy : -104.3651610062631505
|
||
Iter. 4: Coupled cluster CC2 energy : -104.3651555777098281
|
||
Iter. 5: Coupled cluster CC2 energy : -104.3651558067043936
|
||
Iter. 6: Coupled cluster CC2 energy : -104.3651559268722053
|
||
Iter. 7: Coupled cluster CC2 energy : -104.3651559214733311
|
||
|
||
CC2 energy converged to within 0.10D-07 is -104.365155921473
|
||
Final 2-norm of the CC vector function: 9.67754609D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -104.1632716507
|
||
|
||
Total MP2 energy: -104.3644131235
|
||
|
||
Total CC2 energy: -104.3651559215
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1995
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8368297569 22.7712960343
|
||
2 0.9247964718 25.1649921098
|
||
3 1.0201941638 27.7608953599
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -103.528326164537290
|
||
@@ 1 2 -103.440359449687605
|
||
@@ 1 3 -103.344961757673289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6795 %
|
||
|
||
Double Excitation Contribution : 2.3205 %
|
||
|
||
||T1||/||T2|| : 6.4880
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 26 | | 0.977408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.051253 |
|
||
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.056159 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.034318 |
|
||
| 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.035575 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.034318 |
|
||
| 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.035575 |
|
||
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.033826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.197666
|
||
|
||
Printed all double excitations greater than 0.030466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1725 %
|
||
|
||
Double Excitation Contribution : 2.8275 %
|
||
|
||
||T1||/||T2|| : 5.8623
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.965777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.066585 |
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.057502 |
|
||
| 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.045019 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.035737 |
|
||
| 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.035333 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.035737 |
|
||
| 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.035333 |
|
||
| 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.041556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.197152
|
||
|
||
Printed all double excitations greater than 0.033630
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3985 %
|
||
|
||
Double Excitation Contribution : 2.6015 %
|
||
|
||
||T1||/||T2|| : 6.1188
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 12 | | 0.976853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.039017 |
|
||
| 2 1 2 1 | 1 2 1 3 | 16 12 | 132 | 0.035383 |
|
||
| 3 1 3 1 | 1 2 1 3 | 18 12 | 165 | 0.035383 |
|
||
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | 0.036205 |
|
||
| 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.037806 |
|
||
| 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.037806 |
|
||
| 1 6 5 2 | 2 2 2 1 | 31 20 | 1368 | -0.032599 |
|
||
| 1 7 5 3 | 2 2 2 1 | 31 23 | 1371 | -0.032599 |
|
||
| 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.037742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.197381
|
||
|
||
Printed all double excitations greater than 0.032258
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3959
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7130039378 19.4018240945
|
||
2 0.8832102760 24.0333741595
|
||
3 0.9646119623 26.2484267201
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -103.652151983680895
|
||
@@ 1 2 -103.481945645433825
|
||
@@ 1 3 -103.400543959157901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6826 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0995 % / 0.2179 %
|
||
|
||
||T1||/||T2|| : 17.7224
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | -0.535535 |
|
||
| 5 5 | 1 2 | 26 | | 0.821762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.016869 |
|
||
| 5 5 5 5 | 2 1 2 2 | 27 26 | (-) 377 | 0.012333 |
|
||
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.012129 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.199682
|
||
|
||
|
||
Printed all double excitations greater than 0.011267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9009 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3263 % / 0.7728 %
|
||
|
||
||T1||/||T2|| : 9.4858
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.813504 |
|
||
| 5 5 | 1 2 | 26 | | 0.549143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.037949 |
|
||
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.022466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198898
|
||
|
||
|
||
Printed all double excitations greater than 0.020968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1685 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2523 % / 0.5792 %
|
||
|
||
||T1||/||T2|| : 10.9205
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | -0.205389 |
|
||
| 1 1 | 2 3 | 12 | | 0.967970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 12 11 | (-) 77 | 0.028266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.199167
|
||
|
||
|
||
Printed all double excitations greater than 0.018238
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7217293188 19.6392537901
|
||
2 0.7692838963 20.9332796700
|
||
3 1.3947821438 37.9539528035
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -103.643426602649157
|
||
@@ 2 2 -103.595872025128344
|
||
@@ 2 3 -102.970373777697773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8461 %
|
||
|
||
Double Excitation Contribution : 2.1539 %
|
||
|
||
||T1||/||T2|| : 6.7399
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.979769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 3 2 | 5 28 | 491 | 0.032705 |
|
||
| 2 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.032804 |
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.045900 |
|
||
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.036269 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.034816 |
|
||
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.035540 |
|
||
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.043833 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.197834
|
||
|
||
Printed all double excitations greater than 0.029353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4900 %
|
||
|
||
Double Excitation Contribution : 2.5100 %
|
||
|
||
||T1||/||T2|| : 6.2322
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | 0.979475 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.041496 |
|
||
| 1 1 2 1 | 3 3 1 2 | 9 8 | 135 | -0.049954 |
|
||
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.055125 |
|
||
| 1 1 2 1 | 1 4 1 2 | 7 9 | 151 | 0.033170 |
|
||
| 6 1 5 1 | 2 3 1 2 | 14 8 | 140 | 0.037073 |
|
||
| 6 1 5 1 | 1 3 2 2 | 16 8 | 142 | 0.032372 |
|
||
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.039252 |
|
||
| 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.032408 |
|
||
| 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.032587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
Printed all single excitations greater than 0.197474
|
||
|
||
Printed all double excitations greater than 0.031686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.9540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1716 %
|
||
|
||
Double Excitation Contribution : 2.8284 %
|
||
|
||
||T1||/||T2|| : 5.8614
|
||
|
||
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 | 7 | | 0.960409 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.043904 |
|
||
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | 0.038099 |
|
||
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | -0.073737 |
|
||
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.061603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.197151
|
||
|
||
Printed all double excitations greater than 0.033636
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6192311870 16.8501377431
|
||
2 0.7489055811 20.3787575046
|
||
3 1.3710064211 37.3069824796
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -103.745924734515327
|
||
@@ 2 2 -103.616250340363592
|
||
@@ 2 3 -102.994149500347334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5457 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1082 % / 0.3461 %
|
||
|
||
||T1||/||T2|| : 14.8034
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | -0.219403 |
|
||
| 6 5 | 1 2 | 16 | | 0.963213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.013959 |
|
||
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.015261 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.014559 |
|
||
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.015807 |
|
||
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.017071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.199545
|
||
|
||
|
||
Printed all double excitations greater than 0.013480
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2478 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2052 % / 0.5469 %
|
||
|
||
||T1||/||T2|| : 11.4868
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | 0.969259 |
|
||
| 6 5 | 1 2 | 16 | | 0.210072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.019922 |
|
||
| 1 1 2 1 | 3 3 1 2 | 9 8 | (-) 135 | 0.024073 |
|
||
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.019442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.199246
|
||
|
||
|
||
Printed all double excitations greater than 0.017346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1989 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2097 % / 0.5914 %
|
||
|
||
||T1||/||T2|| : 11.1276
|
||
|
||
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 | 7 | | 0.774064 |
|
||
| 1 2 | 2 1 | 8 | | 0.267862 |
|
||
| 6 5 | 2 2 | 17 | | 0.542226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | 0.024199 |
|
||
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.025024 |
|
||
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.023129 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.199197
|
||
|
||
|
||
Printed all double excitations greater than 0.017901
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7217293191 19.6392537966
|
||
2 0.7692838965 20.9332796731
|
||
3 1.3947821433 37.9539527909
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -103.643426602410202
|
||
@@ 3 2 -103.595872025013236
|
||
@@ 3 3 -102.970373778159328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8461 %
|
||
|
||
Double Excitation Contribution : 2.1539 %
|
||
|
||
||T1||/||T2|| : 6.7399
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.979769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 3 3 2 | 5 28 | 491 | 0.032705 |
|
||
| 3 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.032804 |
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.034816 |
|
||
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.035540 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.045900 |
|
||
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.036269 |
|
||
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.043833 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.197834
|
||
|
||
Printed all double excitations greater than 0.029353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4900 %
|
||
|
||
Double Excitation Contribution : 2.5100 %
|
||
|
||
||T1||/||T2|| : 6.2322
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | 0.979475 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.041496 |
|
||
| 4 1 2 1 | 1 4 1 2 | 7 9 | 151 | 0.033170 |
|
||
| 1 1 3 1 | 2 3 1 2 | 9 8 | 135 | -0.049954 |
|
||
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.055125 |
|
||
| 7 1 5 1 | 2 3 1 2 | 14 8 | 140 | 0.032372 |
|
||
| 7 1 5 1 | 1 3 2 2 | 16 8 | 142 | 0.037073 |
|
||
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.039252 |
|
||
| 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.032587 |
|
||
| 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.032408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
Printed all single excitations greater than 0.197474
|
||
|
||
Printed all double excitations greater than 0.031686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.9540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1716 %
|
||
|
||
Double Excitation Contribution : 2.8284 %
|
||
|
||
||T1||/||T2|| : 5.8614
|
||
|
||
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 | 8 | | 0.960409 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.043904 |
|
||
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | -0.073737 |
|
||
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.061603 |
|
||
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | 0.038099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.197151
|
||
|
||
Printed all double excitations greater than 0.033636
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6192311871 16.8501377482
|
||
2 0.7489055813 20.3787575110
|
||
3 1.3710064210 37.3069824754
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -103.745924734328852
|
||
@@ 3 2 -103.616250340125930
|
||
@@ 3 3 -102.994149500502573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5457 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1082 % / 0.3461 %
|
||
|
||
||T1||/||T2|| : 14.8034
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | -0.219403 |
|
||
| 7 5 | 1 2 | 16 | | 0.963213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.013959 |
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.014559 |
|
||
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.015807 |
|
||
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.015261 |
|
||
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.017071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.199545
|
||
|
||
|
||
Printed all double excitations greater than 0.013480
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2478 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2052 % / 0.5469 %
|
||
|
||
||T1||/||T2|| : 11.4868
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | 0.969259 |
|
||
| 7 5 | 1 2 | 16 | | 0.210072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.019922 |
|
||
| 1 1 3 1 | 2 3 1 2 | 9 8 | (-) 135 | 0.024073 |
|
||
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.019442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.199246
|
||
|
||
|
||
Printed all double excitations greater than 0.017346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1989 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2097 % / 0.5914 %
|
||
|
||
||T1||/||T2|| : 11.1276
|
||
|
||
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 | 8 | | 0.774064 |
|
||
| 1 3 | 2 1 | 9 | | 0.267862 |
|
||
| 7 5 | 2 2 | 17 | | 0.542226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | 0.024199 |
|
||
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.025024 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.023129 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.199197
|
||
|
||
|
||
Printed all double excitations greater than 0.017901
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1386
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no.295
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2605587683 34.3015489626
|
||
2 1.2689823523 34.5307663453
|
||
3 1.6945290600 46.1104813063
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -103.104597153203741
|
||
@@ 4 2 -103.096173569130400
|
||
@@ 4 3 -102.670626861486383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7669 %
|
||
|
||
Double Excitation Contribution : 2.2331 %
|
||
|
||
||T1||/||T2|| : 6.6167
|
||
|
||
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 | 6 | | 0.699124 |
|
||
| 3 2 | 1 1 | 4 | | 0.699124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.035214 |
|
||
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.032645 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.032365 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.038084 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.038084 |
|
||
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.032645 |
|
||
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.035214 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.032365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
Printed all single excitations greater than 0.197754
|
||
|
||
Printed all double excitations greater than 0.029887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8413 %
|
||
|
||
Double Excitation Contribution : 2.1587 %
|
||
|
||
||T1||/||T2|| : 6.7323
|
||
|
||
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 | 6 | | -0.699428 |
|
||
| 3 2 | 1 1 | 4 | | 0.699428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.030654 |
|
||
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.030654 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.032548 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.038284 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.038284 |
|
||
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | -0.030654 |
|
||
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | -0.030654 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | -0.032548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
Printed all single excitations greater than 0.197829
|
||
|
||
Printed all double excitations greater than 0.029385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.1105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0080 %
|
||
|
||
Double Excitation Contribution : 1.9920 %
|
||
|
||
||T1||/||T2|| : 7.0144
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 3 | | 0.985402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.051331 |
|
||
| 6 1 3 5 | 1 4 1 2 | 7 33 | 1362 | 0.028835 |
|
||
| 6 1 3 5 | 2 4 1 2 | 8 33 | 1363 | -0.030533 |
|
||
| 6 1 3 5 | 2 5 1 2 | 8 34 | 1374 | -0.035395 |
|
||
| 4 1 5 5 | 1 4 1 2 | 10 33 | 1365 | 0.028835 |
|
||
| 4 1 5 5 | 1 4 2 2 | 11 33 | 1366 | -0.030533 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
Printed all single excitations greater than 0.197998
|
||
|
||
Printed all double excitations greater than 0.028227
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2763
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2447369657 33.8710158132
|
||
2 1.2708660158 34.5820234342
|
||
3 1.6838582650 45.8201142047
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -103.120418955804212
|
||
@@ 4 2 -103.094289905715101
|
||
@@ 4 3 -102.681297656449487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.8710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3216 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1927 % / 0.4857 %
|
||
|
||
||T1||/||T2|| : 12.0997
|
||
|
||
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 | 6 | | 0.704538 |
|
||
| 3 2 | 1 1 | 4 | | 0.704538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.016793 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.019027 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.016793 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.019027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9970
|
||
|
||
|
||
Printed all single excitations greater than 0.199320
|
||
|
||
|
||
Printed all double excitations greater than 0.016473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5820 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2608 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1972 % / 0.5419 %
|
||
|
||
||T1||/||T2|| : 11.5881
|
||
|
||
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 | 6 | | -0.704483 |
|
||
| 3 2 | 1 1 | 4 | | 0.704483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.019303 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.019303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
|
||
Printed all single excitations greater than 0.199259
|
||
|
||
|
||
Printed all double excitations greater than 0.017195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.8201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5025 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1288 % / 0.3687 %
|
||
|
||
||T1||/||T2|| : 14.1417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 3 | | 0.992297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 5 | 1 4 1 2 | 7 33 | (-) 1362 | -0.014254 |
|
||
| 6 1 3 5 | 2 4 1 2 | 8 33 | (-) 1363 | 0.015143 |
|
||
| 6 1 3 5 | 2 5 1 2 | 8 34 | (-) 1374 | 0.017614 |
|
||
| 4 1 5 5 | 1 4 1 2 | 10 33 | (-) 1365 | -0.014254 |
|
||
| 4 1 5 5 | 1 4 2 2 | 11 33 | (-) 1366 | 0.015143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.199502
|
||
|
||
|
||
Printed all double excitations greater than 0.014107
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1907
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 30
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7953106003 21.6415023121
|
||
2 0.9099945490 24.7622113031
|
||
3 1.0171830827 27.6789596757
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -103.569845321133982
|
||
@@ 5 2 -103.455161372425849
|
||
@@ 5 3 -103.347972838754245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9317 %
|
||
|
||
Double Excitation Contribution : 3.0683 %
|
||
|
||
||T1||/||T2|| : 5.6206
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | -0.294026 |
|
||
| 5 1 | 1 3 | 13 | | 0.934152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.084838 |
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | 388 | 0.036443 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | 390 | 0.036443 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.085242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.196908
|
||
|
||
Printed all double excitations greater than 0.035033
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2951 %
|
||
|
||
Double Excitation Contribution : 2.7049 %
|
||
|
||
||T1||/||T2|| : 5.9975
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | 0.940810 |
|
||
| 5 1 | 1 3 | 13 | | 0.279381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.037674 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | 600 | -0.038252 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.037674 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | 693 | -0.038252 |
|
||
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.067596 |
|
||
| 7 5 3 5 | 2 3 1 2 | 23 28 | 941 | -0.040750 |
|
||
| 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | -0.034355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.197277
|
||
|
||
Printed all double excitations greater than 0.032893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5401 %
|
||
|
||
Double Excitation Contribution : 2.4599 %
|
||
|
||
||T1||/||T2|| : 6.2970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 31 | | 0.956591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | 601 | -0.034559 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | 694 | -0.034559 |
|
||
| 7 5 3 5 | 3 3 1 2 | 24 28 | 942 | -0.066962 |
|
||
| 2 6 5 5 | 2 2 2 2 | 20 17 | 1394 | 0.042955 |
|
||
| 3 7 5 5 | 2 2 2 2 | 20 17 | 1754 | 0.042955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.197525
|
||
|
||
Printed all double excitations greater than 0.031368
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3780
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 30
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7164698535 19.4961364590
|
||
2 0.8861063925 24.1121814979
|
||
3 0.9711057320 26.4251311824
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -103.648686067954046
|
||
@@ 5 2 -103.479049528949076
|
||
@@ 5 3 -103.394050189454973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5703 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1090 % / 0.3207 %
|
||
|
||
||T1||/||T2|| : 15.2217
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | -0.540509 |
|
||
| 5 1 | 1 3 | 13 | | 0.816497 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.020754 |
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.014608 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.014608 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.014868 |
|
||
| 1 1 5 1 | 1 2 1 3 | 25 12 | (-) 399 | -0.013292 |
|
||
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.014680 |
|
||
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.014680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.199570
|
||
|
||
|
||
Printed all double excitations greater than 0.013111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9088 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3081 % / 0.7830 %
|
||
|
||
||T1||/||T2|| : 9.5208
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | 0.812666 |
|
||
| 5 1 | 1 3 | 13 | | 0.551008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.029035 |
|
||
| 7 5 3 5 | 2 3 1 2 | 23 28 | (-) 941 | -0.021774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198906
|
||
|
||
|
||
Printed all double excitations greater than 0.020892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4027 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1393 % / 0.4580 %
|
||
|
||
||T1||/||T2|| : 12.9004
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | -0.210585 |
|
||
| 1 5 | 2 2 | 31 | | 0.969002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.016424 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.016424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199402
|
||
|
||
|
||
Printed all double excitations greater than 0.015457
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6693867901 18.2149411318
|
||
2 0.7687247883 20.9180655657
|
||
3 1.3251477355 36.0591041666
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -103.695769131324752
|
||
@@ 6 2 -103.596431133191444
|
||
@@ 6 3 -103.040008185938220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4580 %
|
||
|
||
Double Excitation Contribution : 2.5420 %
|
||
|
||
||T1||/||T2|| : 6.1919
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.964745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.032464 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.037157 |
|
||
| 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.032061 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.041835 |
|
||
| 6 1 1 1 | 2 1 1 3 | 2 11 | 814 | 0.033762 |
|
||
| 6 1 1 1 | 1 1 2 3 | 4 11 | 816 | 0.033012 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.040764 |
|
||
| 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.059115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.197442
|
||
|
||
Printed all double excitations greater than 0.031887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0347 %
|
||
|
||
Double Excitation Contribution : 1.9653 %
|
||
|
||
||T1||/||T2|| : 7.0627
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | 0.977656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.033934 |
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.034146 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.033334 |
|
||
| 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.034082 |
|
||
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.056394 |
|
||
| 6 5 1 5 | 1 5 2 2 | 4 30 | 1196 | 0.030667 |
|
||
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.036071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.198025
|
||
|
||
Printed all double excitations greater than 0.028038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.0591 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7320 %
|
||
|
||
Double Excitation Contribution : 3.2680 %
|
||
|
||
||T1||/||T2|| : 5.4406
|
||
|
||
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 | 10 | | 0.973450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.079731 |
|
||
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.049855 |
|
||
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | 0.044071 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.080056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.196705
|
||
|
||
Printed all double excitations greater than 0.036155
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6192639511 16.8510292999
|
||
2 0.7590280129 20.6542028838
|
||
3 1.3094781067 35.6327118773
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -103.745891970403704
|
||
@@ 6 2 -103.606127908623179
|
||
@@ 6 3 -103.055677814723467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3668 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1678 % / 0.4654 %
|
||
|
||
||T1||/||T2|| : 12.5269
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | -0.205314 |
|
||
| 6 1 | 1 3 | 7 | | 0.961419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.016058 |
|
||
| 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | -0.017452 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | -0.018498 |
|
||
| 2 1 5 1 | 1 5 1 2 | 17 10 | (-) 809 | 0.023163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.199366
|
||
|
||
|
||
Printed all double excitations greater than 0.015915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4371 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1389 % / 0.4239 %
|
||
|
||
||T1||/||T2|| : 13.2915
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | 0.974168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.016713 |
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.016466 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.016605 |
|
||
| 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.016871 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.017587 |
|
||
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.018613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.199436
|
||
|
||
|
||
Printed all double excitations greater than 0.015005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9806 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3017 % / 0.7177 %
|
||
|
||
||T1||/||T2|| : 9.8537
|
||
|
||
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 | 10 | | 0.977055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | -0.032524 |
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.039513 |
|
||
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.025763 |
|
||
| 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | -0.021865 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.030197 |
|
||
| 5 3 3 2 | 4 2 1 1 | 14 5 | (+) 1326 | -0.020690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198978
|
||
|
||
|
||
Printed all double excitations greater than 0.020193
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6693867905 18.2149411413
|
||
2 0.7687247884 20.9180655681
|
||
3 1.3251477350 36.0591041513
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -103.695769130976544
|
||
@@ 7 2 -103.596431133100168
|
||
@@ 7 3 -103.040008186499605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4580 %
|
||
|
||
Double Excitation Contribution : 2.5420 %
|
||
|
||
||T1||/||T2|| : 6.1919
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.964745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.032061 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.037157 |
|
||
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.032464 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.041835 |
|
||
| 7 1 1 1 | 2 1 1 3 | 2 11 | 994 | 0.033012 |
|
||
| 7 1 1 1 | 1 1 2 3 | 4 11 | 996 | 0.033762 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.040764 |
|
||
| 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.059115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.197442
|
||
|
||
Printed all double excitations greater than 0.031887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0347 %
|
||
|
||
Double Excitation Contribution : 1.9653 %
|
||
|
||
||T1||/||T2|| : 7.0627
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | 0.977656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.034082 |
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.034146 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.033334 |
|
||
| 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.033934 |
|
||
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.056394 |
|
||
| 7 5 1 5 | 1 5 2 2 | 4 30 | 1376 | 0.030667 |
|
||
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.036071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.198025
|
||
|
||
Printed all double excitations greater than 0.028038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.0591 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7320 %
|
||
|
||
Double Excitation Contribution : 3.2680 %
|
||
|
||
||T1||/||T2|| : 5.4406
|
||
|
||
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 | 11 | | 0.973450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.079731 |
|
||
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | 0.044071 |
|
||
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.049855 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.080056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.196705
|
||
|
||
Printed all double excitations greater than 0.036155
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6192639513 16.8510293062
|
||
2 0.7590280131 20.6542028893
|
||
3 1.3094781063 35.6327118653
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -103.745891970174455
|
||
@@ 7 2 -103.606127908421456
|
||
@@ 7 3 -103.055677815165481
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3668 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1678 % / 0.4654 %
|
||
|
||
||T1||/||T2|| : 12.5269
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | -0.205314 |
|
||
| 7 1 | 1 3 | 7 | | 0.961419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.016058 |
|
||
| 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | -0.017452 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | -0.018498 |
|
||
| 3 1 5 1 | 1 5 1 2 | 17 10 | (-) 989 | 0.023163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.199366
|
||
|
||
|
||
Printed all double excitations greater than 0.015915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4371 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1389 % / 0.4239 %
|
||
|
||
||T1||/||T2|| : 13.2915
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | 0.974168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.016871 |
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.016466 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.016605 |
|
||
| 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.016713 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.017587 |
|
||
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.018613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.199436
|
||
|
||
|
||
Printed all double excitations greater than 0.015005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9806 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3017 % / 0.7177 %
|
||
|
||
||T1||/||T2|| : 9.8537
|
||
|
||
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 | 11 | | 0.977055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | -0.032524 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.039513 |
|
||
| 7 2 1 2 | 3 2 2 1 | 6 17 | (+) 1118 | 0.020690 |
|
||
| 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | -0.021865 |
|
||
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.025763 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.030197 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198978
|
||
|
||
|
||
Printed all double excitations greater than 0.020193
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1378
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no.441
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1660576433 31.7300425438
|
||
2 1.1663321335 31.7375118013
|
||
3 1.7299793806 47.0751336019
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -103.199098278137498
|
||
@@ 8 2 -103.198823787967157
|
||
@@ 8 3 -102.635176540834237
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7300 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6215 %
|
||
|
||
Double Excitation Contribution : 2.3785 %
|
||
|
||
||T1||/||T2|| : 6.4065
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | 0.691581 |
|
||
| 7 2 | 1 1 | 4 | | 0.691568 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.040921 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.031800 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.032538 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.032539 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.040921 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.031801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.197607
|
||
|
||
Printed all double excitations greater than 0.030845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9040 %
|
||
|
||
Double Excitation Contribution : 2.0960 %
|
||
|
||
||T1||/||T2|| : 6.8344
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | 0.690958 |
|
||
| 7 2 | 1 1 | 4 | | -0.690882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.040528 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.031414 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.032291 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.032295 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.040533 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.031416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.197893
|
||
|
||
Printed all double excitations greater than 0.028955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.0751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0415 %
|
||
|
||
Double Excitation Contribution : 1.9585 %
|
||
|
||
||T1||/||T2|| : 7.0753
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 11 | | 0.988513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.030483 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 6 | 174 | -0.032370 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.030483 |
|
||
| 1 2 5 3 | 2 1 2 1 | 31 6 | 201 | -0.032370 |
|
||
| 5 8 1 5 | 1 1 1 2 | 1 9 | 273 | -0.038800 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.031762 |
|
||
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.033101 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.031763 |
|
||
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.033100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
Printed all single excitations greater than 0.198032
|
||
|
||
Printed all double excitations greater than 0.027989
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2745
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no.441
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1386591063 30.9844904253
|
||
2 1.1659287147 31.7265342178
|
||
3 1.6980729638 46.2069158347
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -103.226496815187915
|
||
@@ 8 2 -103.199227206749427
|
||
@@ 8 3 -102.667082957667347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.9845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3448 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1977 % / 0.4575 %
|
||
|
||
||T1||/||T2|| : 12.3135
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | 0.690627 |
|
||
| 7 2 | 1 1 | 4 | | 0.690627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.019623 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.019623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.199344
|
||
|
||
|
||
Printed all double excitations greater than 0.016189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1888 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2371 % / 0.5741 %
|
||
|
||
||T1||/||T2|| : 11.0578
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | -0.695195 |
|
||
| 7 2 | 1 1 | 4 | | 0.695195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.020367 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.020367 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.199187
|
||
|
||
|
||
Printed all double excitations greater than 0.018013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.2069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5273 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1003 % / 0.3724 %
|
||
|
||
||T1||/||T2|| : 14.5104
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 11 | | -0.986123 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | (-) 165 | -0.014717 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 6 | (-) 174 | 0.015732 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | (-) 192 | -0.014717 |
|
||
| 1 2 5 3 | 2 1 2 1 | 31 6 | (-) 201 | 0.015732 |
|
||
| 5 8 1 5 | 1 1 1 2 | 1 9 | (-) 273 | 0.016970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.199527
|
||
|
||
|
||
Printed all double excitations greater than 0.013751
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 31
|
||
Number of t2 amplitudes : 1964
|
||
Total number of amplitudes in ccsd : 1995
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -104.3651559214733311
|
||
Iter. 1: Coupled cluster CCSD energy : -104.3773781095801070
|
||
Iter. 2: Coupled cluster CCSD energy : -104.3802198969188026
|
||
Iter. 3: Coupled cluster CCSD energy : -104.3802589409878721
|
||
Iter. 4: Coupled cluster CCSD energy : -104.3802627999032495
|
||
Iter. 5: Coupled cluster CCSD energy : -104.3802616190282748
|
||
Iter. 6: Coupled cluster CCSD energy : -104.3802620344853267
|
||
Iter. 7: Coupled cluster CCSD energy : -104.3802620419600515
|
||
|
||
CCSD energy converged to within 0.10D-07 is -104.380262041960
|
||
Final 2-norm of the CC vector function: 2.56524453D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -104.1632716507
|
||
|
||
Total RSTAR energy: -104.3651559215
|
||
|
||
Total CCSD energy: -104.3802620420
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1995
|
||
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 0.8318273181 22.6351727482
|
||
2 0.9181424470 24.9839268846
|
||
3 1.0115469700 27.5255932477
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -103.548434723896889
|
||
@@ 1 2 -103.462119594968584
|
||
@@ 1 3 -103.368715071937473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5482 %
|
||
|
||
Double Excitation Contribution : 3.4518 %
|
||
|
||
||T1||/||T2|| : 5.2887
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 26 | | 0.969710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.072383 |
|
||
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.069875 |
|
||
| 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.037787 |
|
||
| 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.037787 |
|
||
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.041887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.196518
|
||
|
||
Printed all double excitations greater than 0.037158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9661 %
|
||
|
||
Double Excitation Contribution : 4.0339 %
|
||
|
||
||T1||/||T2|| : 4.8775
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.957401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.090254 |
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.068256 |
|
||
| 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.063202 |
|
||
| 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.051242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.195925
|
||
|
||
Printed all double excitations greater than 0.040169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5256 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2246 %
|
||
|
||
Double Excitation Contribution : 3.7754 %
|
||
|
||
||T1||/||T2|| : 5.0485
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 12 | | 0.970666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.052476 |
|
||
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | 0.049175 |
|
||
| 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.053027 |
|
||
| 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.053027 |
|
||
| 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.046144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.196188
|
||
|
||
Printed all double excitations greater than 0.038861
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3959
|
||
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 0.7119006143 19.3718011342
|
||
2 0.8805837913 23.9619038747
|
||
3 0.9567520882 26.0345486667
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -103.668361427690286
|
||
@@ 1 2 -103.499678250638638
|
||
@@ 1 3 -103.423509953722117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5372 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1302 % / 0.3327 %
|
||
|
||
||T1||/||T2|| : 14.6648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | -0.540054 |
|
||
| 5 5 | 1 2 | 26 | | 0.818219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.023063 |
|
||
| 5 5 5 5 | 2 1 2 2 | 27 26 | (-) 377 | 0.014718 |
|
||
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.015182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.199537
|
||
|
||
|
||
Printed all double excitations greater than 0.013606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9619 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6324 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3045 % / 1.0631 %
|
||
|
||
||T1||/||T2|| : 8.4923
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.809380 |
|
||
| 5 5 | 1 2 | 26 | | 0.552540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.051643 |
|
||
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.024810 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.198628
|
||
|
||
|
||
Printed all double excitations greater than 0.023389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7724 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3405 % / 0.8871 %
|
||
|
||
||T1||/||T2|| : 8.9699
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | -0.203175 |
|
||
| 1 1 | 2 3 | 12 | | 0.966964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 12 11 | (-) 77 | 0.038081 |
|
||
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.023011 |
|
||
| 6 2 5 1 | 1 1 2 3 | 16 5 | (+) 621 | 0.024151 |
|
||
| 6 2 5 1 | 1 1 2 3 | 16 5 | (-) 621 | 0.024451 |
|
||
| 7 3 5 1 | 1 1 2 3 | 16 5 | (+) 792 | 0.024151 |
|
||
| 7 3 5 1 | 1 1 2 3 | 16 5 | (-) 792 | 0.024451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
|
||
Printed all single excitations greater than 0.198769
|
||
|
||
|
||
Printed all double excitations greater than 0.022160
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
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 0.7178780159 19.5344545071
|
||
2 0.7604950915 20.6941241250
|
||
3 1.3814833756 37.5920749132
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -103.662384026040016
|
||
@@ 2 2 -103.619766950443761
|
||
@@ 2 3 -102.998778666356685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7406 %
|
||
|
||
Double Excitation Contribution : 3.2594 %
|
||
|
||
||T1||/||T2|| : 5.4480
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.977359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 3 2 | 5 28 | 491 | 0.043651 |
|
||
| 2 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.042426 |
|
||
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | -0.040435 |
|
||
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.039090 |
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.057650 |
|
||
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.042258 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.039395 |
|
||
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.039335 |
|
||
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.053898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.196714
|
||
|
||
Printed all double excitations greater than 0.036107
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2111 %
|
||
|
||
Double Excitation Contribution : 3.7889 %
|
||
|
||
||T1||/||T2|| : 5.0391
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | 0.976196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.057160 |
|
||
| 1 1 2 1 | 3 3 1 2 | 9 8 | 135 | -0.071912 |
|
||
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.070159 |
|
||
| 1 1 2 1 | 1 4 1 2 | 7 9 | 151 | 0.042403 |
|
||
| 6 1 5 1 | 2 3 1 2 | 14 8 | 140 | 0.042355 |
|
||
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.041699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.196174
|
||
|
||
Printed all double excitations greater than 0.038930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.5921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0136 %
|
||
|
||
Double Excitation Contribution : 6.9864 %
|
||
|
||
||T1||/||T2|| : 3.6488
|
||
|
||
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 | 7 | | 0.915013 |
|
||
| 6 5 | 2 2 | 17 | | -0.251538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | -0.089842 |
|
||
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.074488 |
|
||
| 2 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.124728 |
|
||
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.062467 |
|
||
| 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.081204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.192887
|
||
|
||
Printed all double excitations greater than 0.052864
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
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 0.6175532011 16.8044774242
|
||
2 0.7415055144 20.1773914464
|
||
3 1.3596776409 36.9987106882
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -103.762708840897716
|
||
@@ 2 2 -103.638756527548864
|
||
@@ 2 3 -103.020584401059850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3626 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1080 % / 0.5294 %
|
||
|
||
||T1||/||T2|| : 12.4852
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | -0.233188 |
|
||
| 6 5 | 1 2 | 16 | | 0.959170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.017889 |
|
||
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.017325 |
|
||
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.017121 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.017573 |
|
||
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.018424 |
|
||
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.022191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.199362
|
||
|
||
|
||
Printed all double excitations greater than 0.015968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9401 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2311 % / 0.8289 %
|
||
|
||
||T1||/||T2|| : 9.6616
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | 0.964424 |
|
||
| 6 5 | 1 2 | 16 | | 0.224168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.028380 |
|
||
| 1 1 2 1 | 3 3 1 2 | 9 8 | (-) 135 | 0.033323 |
|
||
| 1 1 2 1 | 1 4 1 2 | 7 9 | (-) 151 | -0.021916 |
|
||
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.024627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.198937
|
||
|
||
|
||
Printed all double excitations greater than 0.020591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3340 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3097 % / 1.3563 %
|
||
|
||
||T1||/||T2|| : 7.6826
|
||
|
||
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 | 7 | | 0.723028 |
|
||
| 1 2 | 2 1 | 8 | | 0.266459 |
|
||
| 6 5 | 2 2 | 17 | | 0.600282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | 0.028462 |
|
||
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.032704 |
|
||
| 1 5 2 5 | 2 2 1 2 | 8 27 | (+) 476 | -0.029465 |
|
||
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.063682 |
|
||
| 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.029585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.198327
|
||
|
||
|
||
Printed all double excitations greater than 0.025815
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
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 0.7178780160 19.5344545094
|
||
2 0.7604950917 20.6941241299
|
||
3 1.3814833757 37.5920749158
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -103.662384025955902
|
||
@@ 3 2 -103.619766950266438
|
||
@@ 3 3 -102.998778666261984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7406 %
|
||
|
||
Double Excitation Contribution : 3.2594 %
|
||
|
||
||T1||/||T2|| : 5.4480
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.977359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 3 3 2 | 5 28 | 491 | 0.043651 |
|
||
| 3 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.042426 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | -0.040435 |
|
||
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.039090 |
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.039395 |
|
||
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.039335 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.057650 |
|
||
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.042258 |
|
||
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.053898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.196714
|
||
|
||
Printed all double excitations greater than 0.036107
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2111 %
|
||
|
||
Double Excitation Contribution : 3.7889 %
|
||
|
||
||T1||/||T2|| : 5.0391
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | 0.976196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.057160 |
|
||
| 4 1 2 1 | 1 4 1 2 | 7 9 | 151 | 0.042403 |
|
||
| 1 1 3 1 | 2 3 1 2 | 9 8 | 135 | -0.071912 |
|
||
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.070159 |
|
||
| 7 1 5 1 | 1 3 2 2 | 16 8 | 142 | 0.042355 |
|
||
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.041699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.196174
|
||
|
||
Printed all double excitations greater than 0.038930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.5921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0136 %
|
||
|
||
Double Excitation Contribution : 6.9864 %
|
||
|
||
||T1||/||T2|| : 3.6488
|
||
|
||
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 | 8 | | 0.915013 |
|
||
| 7 5 | 2 2 | 17 | | -0.251538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | -0.089842 |
|
||
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.074488 |
|
||
| 3 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.124728 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.062467 |
|
||
| 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.081204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.192887
|
||
|
||
Printed all double excitations greater than 0.052864
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
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 0.6175532011 16.8044774248
|
||
2 0.7415055146 20.1773914518
|
||
3 1.3596776410 36.9987106902
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -103.762708840875845
|
||
@@ 3 2 -103.638756527350395
|
||
@@ 3 3 -103.020584400989264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3626 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1080 % / 0.5294 %
|
||
|
||
||T1||/||T2|| : 12.4852
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | -0.233188 |
|
||
| 7 5 | 1 2 | 16 | | 0.959170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.017889 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.017325 |
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.017573 |
|
||
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.018424 |
|
||
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.017121 |
|
||
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.022191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.199362
|
||
|
||
|
||
Printed all double excitations greater than 0.015968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9401 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2311 % / 0.8289 %
|
||
|
||
||T1||/||T2|| : 9.6616
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | 0.964424 |
|
||
| 7 5 | 1 2 | 16 | | 0.224168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.028380 |
|
||
| 4 1 2 1 | 1 4 1 2 | 7 9 | (-) 151 | -0.021916 |
|
||
| 1 1 3 1 | 2 3 1 2 | 9 8 | (-) 135 | 0.033323 |
|
||
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.024627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.198937
|
||
|
||
|
||
Printed all double excitations greater than 0.020591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3340 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3097 % / 1.3563 %
|
||
|
||
||T1||/||T2|| : 7.6826
|
||
|
||
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 | 8 | | 0.723028 |
|
||
| 1 3 | 2 1 | 9 | | 0.266459 |
|
||
| 7 5 | 2 2 | 17 | | 0.600282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | 0.028462 |
|
||
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.032704 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | (+) 476 | -0.029465 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.063682 |
|
||
| 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.029585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.198327
|
||
|
||
|
||
Printed all double excitations greater than 0.025815
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1386
|
||
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 1.2502462816 34.0209319256
|
||
2 1.2567894159 34.1989796675
|
||
3 1.3700826258 37.2818447309
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -103.130015760365225
|
||
@@ 4 2 -103.123472626045427
|
||
@@ 4 3 -103.010179416130171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.0209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4164 %
|
||
|
||
Double Excitation Contribution : 3.5836 %
|
||
|
||
||T1||/||T2|| : 5.1870
|
||
|
||
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 | 6 | | 0.694284 |
|
||
| 3 2 | 1 1 | 4 | | 0.694284 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.043161 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.045476 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.045476 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.043161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.196384
|
||
|
||
Printed all double excitations greater than 0.037861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.1990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2576 %
|
||
|
||
Double Excitation Contribution : 3.7424 %
|
||
|
||
||T1||/||T2|| : 5.0716
|
||
|
||
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 | 6 | | -0.693746 |
|
||
| 3 2 | 1 1 | 4 | | 0.693746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.043517 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.045730 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.045730 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | -0.043517 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.038921 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.038921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
Printed all single excitations greater than 0.196222
|
||
|
||
Printed all double excitations greater than 0.038691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.2818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7013 %
|
||
|
||
Double Excitation Contribution : 99.2987 %
|
||
|
||
||T1||/||T2|| : 0.0840
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 3 | | -0.072761 |
|
||
| 8 5 | 1 2 | 9 | | 0.038790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.725458 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.583644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9347
|
||
|
||
Printed all single excitations greater than 0.016748
|
||
|
||
Printed all double excitations greater than 0.199297
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2763
|
||
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 1.2340713536 33.5807897441
|
||
2 1.2587448982 34.2521910467
|
||
3 1.3397935034 36.4576357824
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -103.146190688403749
|
||
@@ 4 2 -103.121517143778647
|
||
@@ 4 3 -103.040468538583553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5808 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9175 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2387 % / 0.8439 %
|
||
|
||
||T1||/||T2|| : 9.5591
|
||
|
||
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 | 6 | | 0.703117 |
|
||
| 3 2 | 1 1 | 4 | | 0.703117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.022300 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.023518 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.023518 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.022300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.198915
|
||
|
||
|
||
Printed all double excitations greater than 0.020809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.2522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7964 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2465 % / 0.9572 %
|
||
|
||
||T1||/||T2|| : 9.0599
|
||
|
||
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 | 6 | | -0.702834 |
|
||
| 3 2 | 1 1 | 4 | | 0.702834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.022263 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.023368 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.023368 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | 0.022263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.198793
|
||
|
||
|
||
Printed all double excitations greater than 0.021942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.4576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0637 %
|
||
|
||
Double Excitation Contribution (+/-): 4.5369 % / 95.3994 %
|
||
|
||
||T1||/||T2|| : 0.0253
|
||
|
||
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 | 6 | | -0.017815 |
|
||
| 3 2 | 1 1 | 4 | | 0.017815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.681318 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.548673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8751
|
||
|
||
|
||
Printed all single excitations greater than 0.005050
|
||
|
||
|
||
Printed all double excitations greater than 0.199936
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1907
|
||
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 0.7885517603 21.4575849177
|
||
2 0.9073484778 24.6902080428
|
||
3 1.0102267726 27.4896688475
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -103.591710281707421
|
||
@@ 5 2 -103.472913564121527
|
||
@@ 5 3 -103.370035269391778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3613 %
|
||
|
||
Double Excitation Contribution : 4.6387 %
|
||
|
||
||T1||/||T2|| : 4.5341
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | -0.303774 |
|
||
| 5 1 | 1 3 | 13 | | 0.922751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.110240 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.107941 |
|
||
| 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.049898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.195306
|
||
|
||
Printed all double excitations greater than 0.043075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9540 %
|
||
|
||
Double Excitation Contribution : 4.0460 %
|
||
|
||
||T1||/||T2|| : 4.8699
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | 0.929602 |
|
||
| 5 1 | 1 3 | 13 | | 0.292886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.040684 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | 600 | -0.041043 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.040684 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | 693 | -0.041043 |
|
||
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.095804 |
|
||
| 7 5 3 5 | 2 3 1 2 | 23 28 | 941 | -0.049225 |
|
||
| 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | -0.052009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.195912
|
||
|
||
Printed all double excitations greater than 0.040229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8119 %
|
||
|
||
Double Excitation Contribution : 4.1881 %
|
||
|
||
||T1||/||T2|| : 4.7830
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 31 | | 0.948171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 3 5 | 3 3 1 2 | 24 28 | 942 | -0.082036 |
|
||
| 2 6 5 5 | 2 2 2 2 | 20 17 | 1394 | 0.073014 |
|
||
| 3 7 5 5 | 2 2 2 2 | 20 17 | 1754 | 0.073014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
Printed all single excitations greater than 0.195767
|
||
|
||
Printed all double excitations greater than 0.040930
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3780
|
||
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 0.7145136126 19.4429044346
|
||
2 0.8840502109 24.0562299508
|
||
3 0.9659134450 26.2838418645
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -103.665748429399798
|
||
@@ 5 2 -103.496211831021199
|
||
@@ 5 3 -103.414348596995765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4101 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1119 % / 0.4780 %
|
||
|
||
||T1||/||T2|| : 12.9812
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | -0.532643 |
|
||
| 5 1 | 1 3 | 13 | | 0.821320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.025912 |
|
||
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.015808 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.019932 |
|
||
| 1 1 5 1 | 1 2 1 3 | 25 12 | (-) 399 | -0.016959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.199409
|
||
|
||
|
||
Printed all double excitations greater than 0.015361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6587 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2744 % / 1.0668 %
|
||
|
||
||T1||/||T2|| : 8.5765
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | 0.817754 |
|
||
| 5 1 | 1 3 | 13 | | 0.541350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.035534 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.024046 |
|
||
| 7 5 3 5 | 2 3 1 2 | 23 28 | (-) 941 | -0.024119 |
|
||
| 1 5 5 5 | 2 2 1 2 | 26 27 | (-) 910 | 0.032870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198654
|
||
|
||
|
||
Printed all double excitations greater than 0.023163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0599 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1386 % / 0.8015 %
|
||
|
||
||T1||/||T2|| : 10.2652
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | -0.207028 |
|
||
| 1 5 | 2 2 | 31 | | 0.968065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 5 | 4 4 1 2 | 4 29 | (-) 956 | -0.019888 |
|
||
| 2 6 5 5 | 2 2 2 2 | 20 17 | (-) 1394 | -0.024345 |
|
||
| 3 7 5 5 | 2 2 2 2 | 20 17 | (-) 1754 | -0.024345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.199058
|
||
|
||
|
||
Printed all double excitations greater than 0.019391
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
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 0.6648868503 18.0924915399
|
||
2 0.7637970258 20.7839743268
|
||
3 1.3166203038 35.8270609466
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -103.715375191652058
|
||
@@ 6 2 -103.616465016184677
|
||
@@ 6 3 -103.063641738113617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3863 %
|
||
|
||
Double Excitation Contribution : 3.6137 %
|
||
|
||
||T1||/||T2|| : 5.1646
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.956870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.045222 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.053111 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.053347 |
|
||
| 5 1 2 1 | 4 1 1 3 | 13 11 | 825 | 0.039506 |
|
||
| 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.077551 |
|
||
| 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.040305 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.196353
|
||
|
||
Printed all double excitations greater than 0.038019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9160 %
|
||
|
||
Double Excitation Contribution : 3.0840 %
|
||
|
||
||T1||/||T2|| : 5.6058
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | 0.968949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.037944 |
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.038553 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.038001 |
|
||
| 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.037785 |
|
||
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.064329 |
|
||
| 6 5 1 5 | 1 5 2 2 | 4 30 | 1196 | 0.044873 |
|
||
| 6 5 1 5 | 2 5 2 2 | 5 30 | 1197 | 0.037449 |
|
||
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.046682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.196892
|
||
|
||
Printed all double excitations greater than 0.035123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.8271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7716 %
|
||
|
||
Double Excitation Contribution : 5.2284 %
|
||
|
||
||T1||/||T2|| : 4.2575
|
||
|
||
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 | 10 | | 0.958061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.057105 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.067594 |
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.087837 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.097921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.194701
|
||
|
||
Printed all double excitations greater than 0.045731
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
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 0.6162586228 16.7692501587
|
||
2 0.7548110110 20.5394524264
|
||
3 1.3027953209 35.4508640249
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -103.764003419124208
|
||
@@ 6 2 -103.625451030954935
|
||
@@ 6 3 -103.077466721023498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1692 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1648 % / 0.6660 %
|
||
|
||
||T1||/||T2|| : 10.9256
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | -0.208305 |
|
||
| 6 1 | 1 3 | 7 | | 0.959828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.020010 |
|
||
| 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | -0.018383 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | -0.023633 |
|
||
| 2 1 5 1 | 1 5 1 2 | 17 10 | (-) 809 | 0.030702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.199167
|
||
|
||
|
||
Printed all double excitations greater than 0.018229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1815 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1371 % / 0.6814 %
|
||
|
||
||T1||/||T2|| : 11.0081
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | 0.972421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.018925 |
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.019446 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.019396 |
|
||
| 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.019044 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021699 |
|
||
| 6 5 1 5 | 3 4 3 2 | 9 29 | (-) 1181 | 0.019278 |
|
||
| 6 5 1 5 | 1 5 2 2 | 4 30 | (-) 1196 | -0.018385 |
|
||
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.028828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.199180
|
||
|
||
|
||
Printed all double excitations greater than 0.018094
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.4509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5299 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2869 % / 1.1832 %
|
||
|
||
||T1||/||T2|| : 8.1868
|
||
|
||
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 | 10 | | 0.972272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.043457 |
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | -0.031735 |
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.045867 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.036153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.198524
|
||
|
||
|
||
Printed all double excitations greater than 0.024249
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
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 0.6648868504 18.0924915422
|
||
2 0.7637970259 20.7839743291
|
||
3 1.3166203040 35.8270609499
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -103.715375191565542
|
||
@@ 7 2 -103.616465016099170
|
||
@@ 7 3 -103.063641737993208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3863 %
|
||
|
||
Double Excitation Contribution : 3.6137 %
|
||
|
||
||T1||/||T2|| : 5.1646
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.956870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.045222 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.053111 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.053347 |
|
||
| 5 1 3 1 | 3 1 1 3 | 13 11 | 1005 | 0.039506 |
|
||
| 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.077551 |
|
||
| 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.040305 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.196353
|
||
|
||
Printed all double excitations greater than 0.038019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9160 %
|
||
|
||
Double Excitation Contribution : 3.0840 %
|
||
|
||
||T1||/||T2|| : 5.6058
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | 0.968949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.037785 |
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.038553 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.038001 |
|
||
| 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.037944 |
|
||
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.064329 |
|
||
| 7 5 1 5 | 1 5 2 2 | 4 30 | 1376 | 0.044873 |
|
||
| 7 5 1 5 | 2 5 2 2 | 5 30 | 1377 | 0.037449 |
|
||
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.046682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.196892
|
||
|
||
Printed all double excitations greater than 0.035123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.8271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7716 %
|
||
|
||
Double Excitation Contribution : 5.2284 %
|
||
|
||
||T1||/||T2|| : 4.2575
|
||
|
||
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 | 11 | | 0.958061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.057105 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.067594 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.087837 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.097921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.194701
|
||
|
||
Printed all double excitations greater than 0.045731
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
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 0.6162586229 16.7692501597
|
||
2 0.7548110111 20.5394524287
|
||
3 1.3027953210 35.4508640278
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -103.764003419087175
|
||
@@ 7 2 -103.625451030867595
|
||
@@ 7 3 -103.077466720917130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1692 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1648 % / 0.6660 %
|
||
|
||
||T1||/||T2|| : 10.9256
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | -0.208305 |
|
||
| 7 1 | 1 3 | 7 | | 0.959828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.020010 |
|
||
| 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | -0.018383 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | -0.023633 |
|
||
| 3 1 5 1 | 1 5 1 2 | 17 10 | (-) 989 | 0.030702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.199167
|
||
|
||
|
||
Printed all double excitations greater than 0.018229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1815 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1371 % / 0.6814 %
|
||
|
||
||T1||/||T2|| : 11.0081
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | 0.972421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.019044 |
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.019446 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.019396 |
|
||
| 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.018925 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021699 |
|
||
| 7 5 1 5 | 3 4 3 2 | 9 29 | (-) 1361 | 0.019278 |
|
||
| 7 5 1 5 | 1 5 2 2 | 4 30 | (-) 1376 | -0.018385 |
|
||
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.028828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.199180
|
||
|
||
|
||
Printed all double excitations greater than 0.018094
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.4509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5299 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2869 % / 1.1832 %
|
||
|
||
||T1||/||T2|| : 8.1868
|
||
|
||
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 | 11 | | 0.972272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.043457 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | -0.031735 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.045867 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.036153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.198524
|
||
|
||
|
||
Printed all double excitations greater than 0.024249
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1378
|
||
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 1.1585053271 31.5245335659
|
||
2 1.1623152481 31.6282067880
|
||
3 1.4284198376 38.8692810138
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -103.221756714826768
|
||
@@ 8 2 -103.217946793900737
|
||
@@ 8 3 -102.951842204368987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.5245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0160 %
|
||
|
||
Double Excitation Contribution : 3.9840 %
|
||
|
||
||T1||/||T2|| : 4.9092
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | 0.685712 |
|
||
| 7 2 | 1 1 | 4 | | 0.685712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.041268 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.062462 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.041268 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.062462 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.045714 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.045714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.195975
|
||
|
||
Printed all double excitations greater than 0.039920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.6282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2091 %
|
||
|
||
Double Excitation Contribution : 2.7909 %
|
||
|
||
||T1||/||T2|| : 5.9018
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | 0.688486 |
|
||
| 7 2 | 1 1 | 4 | | -0.688486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.045374 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.038551 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.045374 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.038551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.197189
|
||
|
||
Printed all double excitations greater than 0.033412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.8693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0151 %
|
||
|
||
Double Excitation Contribution : 99.9849 %
|
||
|
||
||T1||/||T2|| : 0.0123
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | 0.008403 |
|
||
| 7 2 | 1 1 | 4 | | -0.008403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 4 2 1 3 | 13 6 | 419 | 0.411463 |
|
||
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.512612 |
|
||
| 5 2 3 1 | 3 2 1 3 | 13 6 | 779 | -0.411463 |
|
||
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.512612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9297
|
||
|
||
Printed all single excitations greater than 0.002458
|
||
|
||
Printed all double excitations greater than 0.199985
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2745
|
||
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 1.1353106008 30.8933729557
|
||
2 1.1573198493 31.4922750730
|
||
3 1.3577401301 36.9459883367
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -103.244951441170798
|
||
@@ 8 2 -103.222942192666153
|
||
@@ 8 3 -103.022521911887935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1836 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1914 % / 0.6250 %
|
||
|
||
||T1||/||T2|| : 11.0220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | 0.690071 |
|
||
| 7 2 | 1 1 | 4 | | 0.690071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.022508 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.019072 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.022508 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.019072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.199182
|
||
|
||
|
||
Printed all double excitations greater than 0.018071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.4923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6933 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2630 % / 1.0437 %
|
||
|
||
||T1||/||T2|| : 8.6906
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | -0.693155 |
|
||
| 7 2 | 1 1 | 4 | | 0.693155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.034740 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.034740 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.023036 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.023036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.198689
|
||
|
||
|
||
Printed all double excitations greater than 0.022862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4834 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5095 % / 97.0072 %
|
||
|
||
||T1||/||T2|| : 0.1596
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 11 | | 0.138524 |
|
||
| 8 1 | 1 3 | 3 | | -0.073393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.640692 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.640692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9195
|
||
|
||
|
||
Printed all single excitations greater than 0.031517
|
||
|
||
|
||
Printed all double excitations greater than 0.197501
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 31
|
||
Number of t2 amplitudes : 1964
|
||
Total number of amplitudes in ccsd : 1995
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -104.3802620419600515
|
||
Iter. 1: Coupled cluster CC3 energy : -104.3835033604014626
|
||
Iter. 2: Coupled cluster CC3 energy : -104.3836299802221390
|
||
Iter. 3: Coupled cluster CC3 energy : -104.3836890840684219
|
||
Iter. 4: Coupled cluster CC3 energy : -104.3836906625223122
|
||
Iter. 5: Coupled cluster CC3 energy : -104.3836901326904183
|
||
Iter. 6: Coupled cluster CC3 energy : -104.3836901293147861
|
||
|
||
CC3 energy converged to within 0.10D-07 is -104.383690129315
|
||
Final 2-norm of the CC vector function: 2.91821835D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -104.1632716507
|
||
|
||
Total RSTAR energy: -104.3802620420
|
||
|
||
Total CC3 energy: -104.3836901293
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1995
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.011547
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8328139993 22.6620217101
|
||
2 0.9183745549 24.9902428628
|
||
3 1.0119207710 27.5357648898
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -103.550876130025244
|
||
@@ 1 2 -103.465315574387830
|
||
@@ 1 3 -103.371769358311923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0836 %
|
||
|
||
Double Excitation Contribution : 3.9164 %
|
||
|
||
||T1||/||T2|| : 4.9531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 26 | | 0.967154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.077806 |
|
||
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.076913 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.040255 |
|
||
| 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.039823 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.040255 |
|
||
| 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.039823 |
|
||
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.045190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.196044
|
||
|
||
Printed all double excitations greater than 0.039580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2861 %
|
||
|
||
Double Excitation Contribution : 4.7139 %
|
||
|
||
||T1||/||T2|| : 4.4960
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.953981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.098400 |
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.074933 |
|
||
| 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.066752 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.043683 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.043683 |
|
||
| 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.055172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.195229
|
||
|
||
Printed all double excitations greater than 0.043423
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4894 %
|
||
|
||
Double Excitation Contribution : 4.5106 %
|
||
|
||
||T1||/||T2|| : 4.6011
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 12 | | 0.967410 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.057938 |
|
||
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | 0.054363 |
|
||
| 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.062338 |
|
||
| 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.062338 |
|
||
| 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.049600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.195437
|
||
|
||
Printed all double excitations greater than 0.042477
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.011921
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.832814 22.662032
|
||
2 0.918375 24.990251
|
||
3 1.011921 27.535773
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -103.371769048812709
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0836 %
|
||
|
||
Double Excitation Contribution : 3.9164 %
|
||
|
||
||T1||/||T2|| : 4.9531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 26 | | 0.967154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.077806 |
|
||
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.076913 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.040255 |
|
||
| 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.039823 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.040255 |
|
||
| 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.039823 |
|
||
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.045190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.196044
|
||
|
||
Printed all double excitations greater than 0.039580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2861 %
|
||
|
||
Double Excitation Contribution : 4.7139 %
|
||
|
||
||T1||/||T2|| : 4.4960
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.953981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.098400 |
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.074933 |
|
||
| 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.066752 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.043683 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.043683 |
|
||
| 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.055172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.195229
|
||
|
||
Printed all double excitations greater than 0.043423
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4894 %
|
||
|
||
Double Excitation Contribution : 4.5106 %
|
||
|
||
||T1||/||T2|| : 4.6011
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 12 | | 0.967410 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.057938 |
|
||
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | 0.054363 |
|
||
| 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.062338 |
|
||
| 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.062338 |
|
||
| 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.049600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.195437
|
||
|
||
Printed all double excitations greater than 0.042477
|
||
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= 0.918375
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.832773 22.660911
|
||
2 0.918369 24.990104
|
||
|
||
Converged root to diff. 0.000005 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -103.465320669097039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0960 %
|
||
|
||
Double Excitation Contribution : 3.9040 %
|
||
|
||
||T1||/||T2|| : 4.9614
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 26 | | 0.967203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.077658 |
|
||
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.076707 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.040134 |
|
||
| 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.039777 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.040134 |
|
||
| 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.039777 |
|
||
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.045099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.196057
|
||
|
||
Printed all double excitations greater than 0.039517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3044 %
|
||
|
||
Double Excitation Contribution : 4.6956 %
|
||
|
||
||T1||/||T2|| : 4.5052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.954067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.098162 |
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.074699 |
|
||
| 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.066658 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.043585 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.043585 |
|
||
| 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.055082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.195248
|
||
|
||
Printed all double excitations greater than 0.043339
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.832773
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.832739 22.659985
|
||
|
||
Converged root to diff. 0.000034 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -103.550950964408472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1069 %
|
||
|
||
Double Excitation Contribution : 3.8931 %
|
||
|
||
||T1||/||T2|| : 4.9686
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 26 | | 0.967261 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.077515 |
|
||
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.076522 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.040034 |
|
||
| 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.039741 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.040034 |
|
||
| 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.039741 |
|
||
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.045023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.196068
|
||
|
||
Printed all double excitations greater than 0.039462
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3959
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.956752
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7137994458 19.4234709679
|
||
2 0.8815491285 23.9881720364
|
||
3 0.9579547293 26.0672741957
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -103.669890683536948
|
||
@@ 1 2 -103.502141000785826
|
||
@@ 1 3 -103.425735399977924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4865 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1505 % / 0.3629 %
|
||
|
||
||T1||/||T2|| : 13.9197
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | -0.539400 |
|
||
| 5 5 | 1 2 | 26 | | 0.818121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.025459 |
|
||
| 5 5 5 5 | 2 1 2 2 | 27 26 | (-) 377 | 0.015042 |
|
||
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.016294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.199486
|
||
|
||
|
||
Printed all double excitations greater than 0.014331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3625 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3596 % / 1.2779 %
|
||
|
||
||T1||/||T2|| : 7.7504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.805624 |
|
||
| 5 5 | 1 2 | 26 | | 0.554912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.057849 |
|
||
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.028308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.198356
|
||
|
||
|
||
Printed all double excitations greater than 0.025593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5261 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4217 % / 1.0522 %
|
||
|
||
||T1||/||T2|| : 8.1760
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | -0.210460 |
|
||
| 1 1 | 2 3 | 12 | | 0.964336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 12 11 | (-) 77 | 0.042186 |
|
||
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.025542 |
|
||
| 6 2 5 1 | 1 1 2 3 | 16 5 | (+) 621 | 0.028540 |
|
||
| 6 2 5 1 | 1 1 2 3 | 16 5 | (-) 621 | 0.028462 |
|
||
| 7 3 5 1 | 1 1 2 3 | 16 5 | (+) 792 | 0.028540 |
|
||
| 7 3 5 1 | 1 1 2 3 | 16 5 | (-) 792 | 0.028462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.198521
|
||
|
||
|
||
Printed all double excitations greater than 0.024281
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.957955
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.713800 19.423498
|
||
2 0.881551 23.988226
|
||
3 0.957957 26.067324
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -103.425733572623201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4865 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1505 % / 0.3629 %
|
||
|
||
||T1||/||T2|| : 13.9197
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | -0.539400 |
|
||
| 5 5 | 1 2 | 26 | | 0.818121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.025459 |
|
||
| 5 5 5 5 | 2 1 2 2 | 27 26 | (-) 377 | 0.015042 |
|
||
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.016294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.199486
|
||
|
||
|
||
Printed all double excitations greater than 0.014331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3625 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3596 % / 1.2779 %
|
||
|
||
||T1||/||T2|| : 7.7504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.805623 |
|
||
| 5 5 | 1 2 | 26 | | 0.554914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.057849 |
|
||
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.028308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.198356
|
||
|
||
|
||
Printed all double excitations greater than 0.025593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5261 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4217 % / 1.0522 %
|
||
|
||
||T1||/||T2|| : 8.1760
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | -0.210461 |
|
||
| 1 1 | 2 3 | 12 | | 0.964336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 12 11 | (-) 77 | 0.042186 |
|
||
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.025542 |
|
||
| 6 2 5 1 | 1 1 2 3 | 16 5 | (+) 621 | 0.028540 |
|
||
| 6 2 5 1 | 1 1 2 3 | 16 5 | (-) 621 | 0.028462 |
|
||
| 7 3 5 1 | 1 1 2 3 | 16 5 | (+) 792 | 0.028540 |
|
||
| 7 3 5 1 | 1 1 2 3 | 16 5 | (-) 792 | 0.028462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.198521
|
||
|
||
|
||
Printed all double excitations greater than 0.024281
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.881551
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.713760 19.422398
|
||
2 0.881548 23.988129
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -103.502142594646159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4875 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1501 % / 0.3624 %
|
||
|
||
||T1||/||T2|| : 13.9328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | -0.539419 |
|
||
| 5 5 | 1 2 | 26 | | 0.818119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.025416 |
|
||
| 5 5 5 5 | 2 1 2 2 | 27 26 | (-) 377 | 0.015037 |
|
||
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.016274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.199487
|
||
|
||
|
||
Printed all double excitations greater than 0.014318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3681 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3585 % / 1.2734 %
|
||
|
||
||T1||/||T2|| : 7.7640
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.805681 |
|
||
| 5 5 | 1 2 | 26 | | 0.554875 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.057705 |
|
||
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.028233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.198361
|
||
|
||
|
||
Printed all double excitations greater than 0.025549
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.713760
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.713683 19.420296
|
||
|
||
Converged root to diff. 0.000077 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -103.670007343105738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4897 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1491 % / 0.3612 %
|
||
|
||
||T1||/||T2|| : 13.9627
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | -0.539407 |
|
||
| 5 5 | 1 2 | 26 | | 0.818151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.025304 |
|
||
| 5 5 5 5 | 2 1 2 2 | 27 26 | (-) 377 | 0.015025 |
|
||
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.016231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.199489
|
||
|
||
|
||
Printed all double excitations greater than 0.014287
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
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= 1.381483
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7192949500 19.5730112441
|
||
2 0.7622213923 20.7410991584
|
||
3 1.3767395881 37.4629898880
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -103.664395179339877
|
||
@@ 2 2 -103.621468737034363
|
||
@@ 2 3 -103.006950541246482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2877 %
|
||
|
||
Double Excitation Contribution : 3.7123 %
|
||
|
||
||T1||/||T2|| : 5.0929
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.975272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 3 2 | 5 28 | 491 | 0.048942 |
|
||
| 2 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.043858 |
|
||
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | -0.044922 |
|
||
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.042911 |
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.064105 |
|
||
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.044270 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.044374 |
|
||
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.041418 |
|
||
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.059110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.196253
|
||
|
||
Printed all double excitations greater than 0.038535
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5640 %
|
||
|
||
Double Excitation Contribution : 4.4360 %
|
||
|
||
||T1||/||T2|| : 4.6414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | 0.972380 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.064070 |
|
||
| 1 1 2 1 | 3 3 1 2 | 9 8 | 135 | -0.079014 |
|
||
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.077859 |
|
||
| 1 1 2 1 | 1 4 1 2 | 7 9 | 151 | 0.043778 |
|
||
| 6 1 5 1 | 2 3 1 2 | 14 8 | 140 | 0.046748 |
|
||
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.044808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.195514
|
||
|
||
Printed all double excitations greater than 0.042124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.4630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.6169 %
|
||
|
||
Double Excitation Contribution : 21.3831 %
|
||
|
||
||T1||/||T2|| : 1.9174
|
||
|
||
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 | 7 | | 0.786594 |
|
||
| 6 5 | 2 2 | 17 | | -0.375282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.335532 |
|
||
| 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.132192 |
|
||
| 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.143196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.177332
|
||
|
||
Printed all double excitations greater than 0.092484
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.376740
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.719292 19.572927
|
||
2 0.762217 20.740969
|
||
3 1.376756 37.463439
|
||
|
||
Converged root to diff. -0.000017 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -103.006934035737231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2877 %
|
||
|
||
Double Excitation Contribution : 3.7123 %
|
||
|
||
||T1||/||T2|| : 5.0929
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.975272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 3 2 | 5 28 | 491 | 0.048941 |
|
||
| 2 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.043858 |
|
||
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | -0.044922 |
|
||
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.042911 |
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.064105 |
|
||
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.044270 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.044374 |
|
||
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.041418 |
|
||
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.059110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.196253
|
||
|
||
Printed all double excitations greater than 0.038535
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5640 %
|
||
|
||
Double Excitation Contribution : 4.4360 %
|
||
|
||
||T1||/||T2|| : 4.6414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | 0.972382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.064070 |
|
||
| 1 1 2 1 | 3 3 1 2 | 9 8 | 135 | -0.079014 |
|
||
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.077859 |
|
||
| 1 1 2 1 | 1 4 1 2 | 7 9 | 151 | 0.043778 |
|
||
| 6 1 5 1 | 2 3 1 2 | 14 8 | 140 | 0.046749 |
|
||
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.044808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.195514
|
||
|
||
Printed all double excitations greater than 0.042124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.4634 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.6169 %
|
||
|
||
Double Excitation Contribution : 21.3831 %
|
||
|
||
||T1||/||T2|| : 1.9174
|
||
|
||
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 | 7 | | 0.786594 |
|
||
| 6 5 | 2 2 | 17 | | -0.375282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.335532 |
|
||
| 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.132192 |
|
||
| 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.143196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.177332
|
||
|
||
Printed all double excitations greater than 0.092484
|
||
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= 0.762217
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.719068 19.566835
|
||
2 0.761905 20.732487
|
||
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= 0.761905
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.719068 19.566832
|
||
2 0.761905 20.732482
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -103.621785426283523
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3598 %
|
||
|
||
Double Excitation Contribution : 3.6402 %
|
||
|
||
||T1||/||T2|| : 5.1450
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.975685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 3 2 | 5 28 | 491 | 0.047968 |
|
||
| 2 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.043712 |
|
||
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | -0.044053 |
|
||
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.042349 |
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.063098 |
|
||
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.044053 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.043580 |
|
||
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.041186 |
|
||
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.058286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
Printed all single excitations greater than 0.196326
|
||
|
||
Printed all double excitations greater than 0.038158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6800 %
|
||
|
||
Double Excitation Contribution : 4.3200 %
|
||
|
||
||T1||/||T2|| : 4.7062
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | 0.973188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.062638 |
|
||
| 1 1 2 1 | 3 3 1 2 | 9 8 | 135 | -0.077584 |
|
||
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.076540 |
|
||
| 1 1 2 1 | 1 4 1 2 | 7 9 | 151 | 0.043589 |
|
||
| 6 1 5 1 | 2 3 1 2 | 14 8 | 140 | 0.045938 |
|
||
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.044326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.195632
|
||
|
||
Printed all double excitations greater than 0.041569
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.719068
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.719057 19.566531
|
||
|
||
Converged root to diff. 0.000011 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -103.664633319340325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3637 %
|
||
|
||
Double Excitation Contribution : 3.6363 %
|
||
|
||
||T1||/||T2|| : 5.1479
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.975705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 3 2 | 5 28 | 491 | 0.047920 |
|
||
| 2 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.043700 |
|
||
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | -0.044010 |
|
||
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.042318 |
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.063048 |
|
||
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.044041 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.043542 |
|
||
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.041172 |
|
||
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.058244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
Printed all single excitations greater than 0.196330
|
||
|
||
Printed all double excitations greater than 0.038138
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
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= 1.359678
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6195498459 16.8588088945
|
||
2 0.7432730630 20.2254888905
|
||
3 1.3561875640 36.9037408641
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -103.764140283395946
|
||
@@ 2 2 -103.640417066303200
|
||
@@ 2 3 -103.027502565341209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2860 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1217 % / 0.5923 %
|
||
|
||
||T1||/||T2|| : 11.7926
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | -0.230958 |
|
||
| 6 5 | 1 2 | 16 | | 0.958995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.019718 |
|
||
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.019122 |
|
||
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.017841 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.019577 |
|
||
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.019304 |
|
||
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.024284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.199285
|
||
|
||
|
||
Printed all double excitations greater than 0.016899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7499 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2762 % / 0.9739 %
|
||
|
||
||T1||/||T2|| : 8.8878
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | 0.964462 |
|
||
| 6 5 | 1 2 | 16 | | 0.219756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.031984 |
|
||
| 1 1 2 1 | 3 3 1 2 | 9 8 | (-) 135 | 0.037044 |
|
||
| 1 1 2 1 | 1 4 1 2 | 7 9 | (-) 151 | -0.022780 |
|
||
| 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.023058 |
|
||
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.026368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198746
|
||
|
||
|
||
Printed all double excitations greater than 0.022362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8375 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6039 % / 2.5586 %
|
||
|
||
||T1||/||T2|| : 5.5336
|
||
|
||
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 | 7 | | 0.661756 |
|
||
| 1 2 | 2 1 | 8 | | 0.254665 |
|
||
| 6 5 | 2 2 | 17 | | 0.659270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 2 2 1 2 | 8 27 | (+) 476 | -0.056327 |
|
||
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.101102 |
|
||
| 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.043179 |
|
||
| 2 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.044236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.196812
|
||
|
||
|
||
Printed all double excitations greater than 0.035567
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.356188
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619546 16.858704
|
||
2 0.743267 20.225314
|
||
3 1.356186 36.903698
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -103.027504153981326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2860 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1217 % / 0.5923 %
|
||
|
||
||T1||/||T2|| : 11.7926
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | -0.230957 |
|
||
| 6 5 | 1 2 | 16 | | 0.958996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.019718 |
|
||
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.019122 |
|
||
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.017841 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.019577 |
|
||
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.019304 |
|
||
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.024284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.199285
|
||
|
||
|
||
Printed all double excitations greater than 0.016899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7499 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2762 % / 0.9739 %
|
||
|
||
||T1||/||T2|| : 8.8878
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | 0.964461 |
|
||
| 6 5 | 1 2 | 16 | | 0.219758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.031984 |
|
||
| 1 1 2 1 | 3 3 1 2 | 9 8 | (-) 135 | 0.037044 |
|
||
| 1 1 2 1 | 1 4 1 2 | 7 9 | (-) 151 | -0.022780 |
|
||
| 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.023058 |
|
||
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.026368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198746
|
||
|
||
|
||
Printed all double excitations greater than 0.022362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8375 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6039 % / 2.5586 %
|
||
|
||
||T1||/||T2|| : 5.5336
|
||
|
||
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 | 7 | | 0.661756 |
|
||
| 1 2 | 2 1 | 8 | | 0.254665 |
|
||
| 6 5 | 2 2 | 17 | | 0.659272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 2 2 1 2 | 8 27 | (+) 476 | -0.056327 |
|
||
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.101102 |
|
||
| 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.043179 |
|
||
| 2 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.044236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.196812
|
||
|
||
|
||
Printed all double excitations greater than 0.035567
|
||
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= 0.743267
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619259 16.850882
|
||
2 0.743016 20.218502
|
||
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= 0.743016
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619258 16.850877
|
||
2 0.743016 20.218493
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -103.640674143724837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2986 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1193 % / 0.5822 %
|
||
|
||
||T1||/||T2|| : 11.8981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | -0.231349 |
|
||
| 6 5 | 1 2 | 16 | | 0.959019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.019371 |
|
||
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.018768 |
|
||
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.017760 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.019275 |
|
||
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.019209 |
|
||
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.023965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.199297
|
||
|
||
|
||
Printed all double excitations greater than 0.016750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7834 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2682 % / 0.9484 %
|
||
|
||
||T1||/||T2|| : 9.0110
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | 0.964434 |
|
||
| 6 5 | 1 2 | 16 | | 0.220602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.031249 |
|
||
| 1 1 2 1 | 3 3 1 2 | 9 8 | (-) 135 | 0.036294 |
|
||
| 1 1 2 1 | 1 4 1 2 | 7 9 | (-) 151 | -0.022664 |
|
||
| 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.022606 |
|
||
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.026093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.198780
|
||
|
||
|
||
Printed all double excitations greater than 0.022060
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.619258
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619214 16.849667
|
||
|
||
Converged root to diff. 0.000044 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -103.764476229169688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3004 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1189 % / 0.5807 %
|
||
|
||
||T1||/||T2|| : 11.9139
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | -0.231336 |
|
||
| 6 5 | 1 2 | 16 | | 0.959040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.019326 |
|
||
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.018724 |
|
||
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.017745 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.019233 |
|
||
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.019194 |
|
||
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.023920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.199299
|
||
|
||
|
||
Printed all double excitations greater than 0.016728
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
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= 1.381483
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7192949500 19.5730112436
|
||
2 0.7622213923 20.7410991579
|
||
3 1.3767395881 37.4629898885
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -103.664395179356973
|
||
@@ 3 2 -103.621468737051998
|
||
@@ 3 3 -103.006950541229372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2877 %
|
||
|
||
Double Excitation Contribution : 3.7123 %
|
||
|
||
||T1||/||T2|| : 5.0929
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.975272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 3 3 2 | 5 28 | 491 | 0.048942 |
|
||
| 3 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.043858 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | -0.044922 |
|
||
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.042911 |
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.044374 |
|
||
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.041418 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.064105 |
|
||
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.044270 |
|
||
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.059110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.196253
|
||
|
||
Printed all double excitations greater than 0.038535
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5640 %
|
||
|
||
Double Excitation Contribution : 4.4360 %
|
||
|
||
||T1||/||T2|| : 4.6414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | 0.972380 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.064070 |
|
||
| 4 1 2 1 | 1 4 1 2 | 7 9 | 151 | 0.043778 |
|
||
| 1 1 3 1 | 2 3 1 2 | 9 8 | 135 | -0.079014 |
|
||
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.077859 |
|
||
| 7 1 5 1 | 1 3 2 2 | 16 8 | 142 | 0.046748 |
|
||
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.044808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.195514
|
||
|
||
Printed all double excitations greater than 0.042124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.4630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.6169 %
|
||
|
||
Double Excitation Contribution : 21.3831 %
|
||
|
||
||T1||/||T2|| : 1.9174
|
||
|
||
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 | 8 | | 0.786594 |
|
||
| 7 5 | 2 2 | 17 | | -0.375282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.335532 |
|
||
| 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.132192 |
|
||
| 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.143196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.177332
|
||
|
||
Printed all double excitations greater than 0.092484
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.376740
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.719292 19.572927
|
||
2 0.762217 20.740969
|
||
3 1.376756 37.463439
|
||
|
||
Converged root to diff. -0.000017 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -103.006934035719937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2877 %
|
||
|
||
Double Excitation Contribution : 3.7123 %
|
||
|
||
||T1||/||T2|| : 5.0929
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.975272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 3 3 2 | 5 28 | 491 | 0.048941 |
|
||
| 3 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.043858 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | -0.044922 |
|
||
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.042911 |
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.044374 |
|
||
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.041418 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.064105 |
|
||
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.044270 |
|
||
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.059110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.196253
|
||
|
||
Printed all double excitations greater than 0.038535
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5640 %
|
||
|
||
Double Excitation Contribution : 4.4360 %
|
||
|
||
||T1||/||T2|| : 4.6414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | 0.972382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.064070 |
|
||
| 4 1 2 1 | 1 4 1 2 | 7 9 | 151 | 0.043778 |
|
||
| 1 1 3 1 | 2 3 1 2 | 9 8 | 135 | -0.079014 |
|
||
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.077859 |
|
||
| 7 1 5 1 | 1 3 2 2 | 16 8 | 142 | 0.046749 |
|
||
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.044808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.195514
|
||
|
||
Printed all double excitations greater than 0.042124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.4634 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.6169 %
|
||
|
||
Double Excitation Contribution : 21.3831 %
|
||
|
||
||T1||/||T2|| : 1.9174
|
||
|
||
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 | 8 | | 0.786594 |
|
||
| 7 5 | 2 2 | 17 | | -0.375282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.335532 |
|
||
| 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.132192 |
|
||
| 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.143196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.177332
|
||
|
||
Printed all double excitations greater than 0.092484
|
||
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= 0.762217
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.719068 19.566835
|
||
2 0.761905 20.732487
|
||
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= 0.761905
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.719068 19.566832
|
||
2 0.761905 20.732482
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -103.621785426273831
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3598 %
|
||
|
||
Double Excitation Contribution : 3.6402 %
|
||
|
||
||T1||/||T2|| : 5.1450
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.975685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 3 3 2 | 5 28 | 491 | 0.047968 |
|
||
| 3 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.043712 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | -0.044053 |
|
||
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.042349 |
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.043580 |
|
||
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.041186 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.063098 |
|
||
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.044053 |
|
||
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.058286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
Printed all single excitations greater than 0.196326
|
||
|
||
Printed all double excitations greater than 0.038158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6800 %
|
||
|
||
Double Excitation Contribution : 4.3200 %
|
||
|
||
||T1||/||T2|| : 4.7062
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | 0.973188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.062638 |
|
||
| 4 1 2 1 | 1 4 1 2 | 7 9 | 151 | 0.043589 |
|
||
| 1 1 3 1 | 2 3 1 2 | 9 8 | 135 | -0.077584 |
|
||
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.076540 |
|
||
| 7 1 5 1 | 1 3 2 2 | 16 8 | 142 | 0.045938 |
|
||
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.044326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.195632
|
||
|
||
Printed all double excitations greater than 0.041569
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.719068
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.719057 19.566531
|
||
|
||
Converged root to diff. 0.000011 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -103.664633319342258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3637 %
|
||
|
||
Double Excitation Contribution : 3.6363 %
|
||
|
||
||T1||/||T2|| : 5.1479
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.975705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 3 3 2 | 5 28 | 491 | 0.047920 |
|
||
| 3 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.043700 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | -0.044010 |
|
||
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.042318 |
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.043542 |
|
||
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.041172 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.063048 |
|
||
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.044041 |
|
||
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.058244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
Printed all single excitations greater than 0.196330
|
||
|
||
Printed all double excitations greater than 0.038138
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
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= 1.359678
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6195498459 16.8588088945
|
||
2 0.7432730630 20.2254888899
|
||
3 1.3561875640 36.9037408641
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -103.764140283398419
|
||
@@ 3 2 -103.640417066324588
|
||
@@ 3 3 -103.027502565340157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2860 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1217 % / 0.5923 %
|
||
|
||
||T1||/||T2|| : 11.7926
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | -0.230958 |
|
||
| 7 5 | 1 2 | 16 | | 0.958995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.019718 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.019122 |
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.019577 |
|
||
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.019304 |
|
||
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.017841 |
|
||
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.024284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.199285
|
||
|
||
|
||
Printed all double excitations greater than 0.016899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7499 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2762 % / 0.9739 %
|
||
|
||
||T1||/||T2|| : 8.8878
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | 0.964462 |
|
||
| 7 5 | 1 2 | 16 | | 0.219756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.031984 |
|
||
| 4 1 2 1 | 1 4 1 2 | 7 9 | (-) 151 | -0.022780 |
|
||
| 1 1 3 1 | 2 3 1 2 | 9 8 | (-) 135 | 0.037044 |
|
||
| 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.023058 |
|
||
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.026368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198746
|
||
|
||
|
||
Printed all double excitations greater than 0.022362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8375 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6039 % / 2.5586 %
|
||
|
||
||T1||/||T2|| : 5.5336
|
||
|
||
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 | 8 | | 0.661756 |
|
||
| 1 3 | 2 1 | 9 | | 0.254665 |
|
||
| 7 5 | 2 2 | 17 | | 0.659270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | (+) 476 | -0.056327 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.101102 |
|
||
| 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.043179 |
|
||
| 3 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.044236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.196812
|
||
|
||
|
||
Printed all double excitations greater than 0.035567
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.356188
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619546 16.858704
|
||
2 0.743267 20.225314
|
||
3 1.356186 36.903698
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -103.027504153980331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2860 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1217 % / 0.5923 %
|
||
|
||
||T1||/||T2|| : 11.7926
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | -0.230957 |
|
||
| 7 5 | 1 2 | 16 | | 0.958996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.019718 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.019122 |
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.019577 |
|
||
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.019304 |
|
||
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.017841 |
|
||
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.024284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.199285
|
||
|
||
|
||
Printed all double excitations greater than 0.016899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7499 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2762 % / 0.9739 %
|
||
|
||
||T1||/||T2|| : 8.8878
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | 0.964461 |
|
||
| 7 5 | 1 2 | 16 | | 0.219758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.031984 |
|
||
| 4 1 2 1 | 1 4 1 2 | 7 9 | (-) 151 | -0.022780 |
|
||
| 1 1 3 1 | 2 3 1 2 | 9 8 | (-) 135 | 0.037044 |
|
||
| 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.023058 |
|
||
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.026368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198746
|
||
|
||
|
||
Printed all double excitations greater than 0.022362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8375 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6039 % / 2.5586 %
|
||
|
||
||T1||/||T2|| : 5.5336
|
||
|
||
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 | 8 | | 0.661756 |
|
||
| 1 3 | 2 1 | 9 | | 0.254665 |
|
||
| 7 5 | 2 2 | 17 | | 0.659272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | (+) 476 | -0.056327 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.101102 |
|
||
| 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.043179 |
|
||
| 3 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.044236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.196812
|
||
|
||
|
||
Printed all double excitations greater than 0.035567
|
||
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= 0.743267
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619259 16.850882
|
||
2 0.743016 20.218502
|
||
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= 0.743016
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619258 16.850877
|
||
2 0.743016 20.218493
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -103.640674143716225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2986 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1193 % / 0.5822 %
|
||
|
||
||T1||/||T2|| : 11.8981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | -0.231349 |
|
||
| 7 5 | 1 2 | 16 | | 0.959019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.019371 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.018768 |
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.019275 |
|
||
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.019209 |
|
||
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.017760 |
|
||
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.023965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.199297
|
||
|
||
|
||
Printed all double excitations greater than 0.016750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7834 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2682 % / 0.9484 %
|
||
|
||
||T1||/||T2|| : 9.0110
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | 0.964434 |
|
||
| 7 5 | 1 2 | 16 | | 0.220602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.031249 |
|
||
| 4 1 2 1 | 1 4 1 2 | 7 9 | (-) 151 | -0.022664 |
|
||
| 1 1 3 1 | 2 3 1 2 | 9 8 | (-) 135 | 0.036294 |
|
||
| 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.022606 |
|
||
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.026093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.198780
|
||
|
||
|
||
Printed all double excitations greater than 0.022060
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.619258
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619214 16.849667
|
||
|
||
Converged root to diff. 0.000044 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -103.764476229168977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3004 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1189 % / 0.5807 %
|
||
|
||
||T1||/||T2|| : 11.9139
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | -0.231336 |
|
||
| 7 5 | 1 2 | 16 | | 0.959040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.019326 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.018724 |
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.019233 |
|
||
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.019194 |
|
||
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.017745 |
|
||
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.023920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.199299
|
||
|
||
|
||
Printed all double excitations greater than 0.016728
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1386
|
||
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= 1.370083
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2507365004 34.0342714576
|
||
2 1.2573741796 34.2148918970
|
||
3 1.2929444313 35.1828076836
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -103.132953628923133
|
||
@@ 4 2 -103.126315949704932
|
||
@@ 4 3 -103.090745697965247
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.0343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6154 %
|
||
|
||
Double Excitation Contribution : 4.3846 %
|
||
|
||
||T1||/||T2|| : 4.6698
|
||
|
||
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 | 6 | | 0.691396 |
|
||
| 3 2 | 1 1 | 4 | | 0.691396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.048438 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.051565 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.051565 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.048438 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | 0.046212 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.046212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.195566
|
||
|
||
Printed all double excitations greater than 0.041879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.2149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3800 %
|
||
|
||
Double Excitation Contribution : 4.6200 %
|
||
|
||
||T1||/||T2|| : 4.5437
|
||
|
||
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 | 6 | | -0.690576 |
|
||
| 3 2 | 1 1 | 4 | | 0.690576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.048667 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.051681 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.051681 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | -0.048667 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.053243 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.053243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.195325
|
||
|
||
Printed all double excitations greater than 0.042989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.1828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5297 %
|
||
|
||
Double Excitation Contribution : 99.4703 %
|
||
|
||
||T1||/||T2|| : 0.0730
|
||
|
||
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 | 6 | | -0.017677 |
|
||
| 3 2 | 1 1 | 4 | | -0.017677 |
|
||
| 4 1 | 1 3 | 3 | | -0.058926 |
|
||
| 8 5 | 1 2 | 9 | | 0.034527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.708440 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.617394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9425
|
||
|
||
Printed all single excitations greater than 0.014557
|
||
|
||
Printed all double excitations greater than 0.199470
|
||
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= 1.292944
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.250721 34.033845
|
||
2 1.257360 34.214508
|
||
3 1.294655 35.229342
|
||
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= 1.294655
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.250722 34.033875
|
||
2 1.257361 34.214537
|
||
3 1.294617 35.228328
|
||
|
||
Converged root to diff. 0.000037 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -103.089072851778027
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.0339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6378 %
|
||
|
||
Double Excitation Contribution : 4.3622 %
|
||
|
||
||T1||/||T2|| : 4.6823
|
||
|
||
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 | 6 | | 0.691477 |
|
||
| 3 2 | 1 1 | 4 | | 0.691477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.048291 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.051406 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.051406 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.048291 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | 0.045879 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.045879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.195589
|
||
|
||
Printed all double excitations greater than 0.041772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.2145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4045 %
|
||
|
||
Double Excitation Contribution : 4.5955 %
|
||
|
||
||T1||/||T2|| : 4.5564
|
||
|
||
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 | 6 | | -0.690665 |
|
||
| 3 2 | 1 1 | 4 | | 0.690665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.048523 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.051523 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.051523 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | -0.048523 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.052821 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.052821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.195350
|
||
|
||
Printed all double excitations greater than 0.042874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.2283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5306 %
|
||
|
||
Double Excitation Contribution : 99.4694 %
|
||
|
||
||T1||/||T2|| : 0.0730
|
||
|
||
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 | 6 | | -0.017276 |
|
||
| 3 2 | 1 1 | 4 | | -0.017276 |
|
||
| 4 1 | 1 3 | 3 | | -0.059175 |
|
||
| 8 5 | 1 2 | 9 | | 0.034634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.709040 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.616285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9423
|
||
|
||
Printed all single excitations greater than 0.014569
|
||
|
||
Printed all double excitations greater than 0.199469
|
||
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= 1.257361
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.250714 34.033661
|
||
2 1.257354 34.214330
|
||
|
||
Converged root to diff. 0.000008 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -103.126336608099308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.0337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6468 %
|
||
|
||
Double Excitation Contribution : 4.3532 %
|
||
|
||
||T1||/||T2|| : 4.6874
|
||
|
||
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 | 6 | | 0.691509 |
|
||
| 3 2 | 1 1 | 4 | | 0.691509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.048222 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.051330 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.051330 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.048222 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | 0.045746 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.045746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.195598
|
||
|
||
Printed all double excitations greater than 0.041729
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.2143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4152 %
|
||
|
||
Double Excitation Contribution : 4.5848 %
|
||
|
||
||T1||/||T2|| : 4.5619
|
||
|
||
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 | 6 | | -0.690704 |
|
||
| 3 2 | 1 1 | 4 | | 0.690704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.048456 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.051447 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.051447 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | -0.048456 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.052633 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.052633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.195361
|
||
|
||
Printed all double excitations greater than 0.042824
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.250714
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.250712 34.033608
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -103.132978028748767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.0336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6479 %
|
||
|
||
Double Excitation Contribution : 4.3521 %
|
||
|
||
||T1||/||T2|| : 4.6880
|
||
|
||
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 | 6 | | 0.691513 |
|
||
| 3 2 | 1 1 | 4 | | 0.691513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.048219 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.051323 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.051323 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.048219 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | 0.045733 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.045733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.195599
|
||
|
||
Printed all double excitations greater than 0.041723
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2763
|
||
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= 1.339794
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2349229993 33.6039642035
|
||
2 1.2590560862 34.2606589037
|
||
3 1.2635681605 34.3834386904
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -103.148767130020843
|
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@@ 4 2 -103.124634043107534
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@@ 4 3 -103.120121968829750
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|
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Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.6040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6658 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3014 % / 1.0328 %
|
||
|
||
||T1||/||T2|| : 8.5996
|
||
|
||
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 | 6 | | 0.702218 |
|
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| 3 2 | 1 1 | 4 | | 0.702218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.024865 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.026472 |
|
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| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.026472 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.024865 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.024249 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.024249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.198661
|
||
|
||
|
||
Printed all double excitations greater than 0.023101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.2607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2918 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3031 % / 1.4051 %
|
||
|
||
||T1||/||T2|| : 7.5856
|
||
|
||
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 | 6 | | -0.701037 |
|
||
| 3 2 | 1 1 | 4 | | 0.701037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.035039 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.026432 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.026432 |
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| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | -0.035808 |
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| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.035808 |
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||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
|
||
Printed all single excitations greater than 0.198284
|
||
|
||
|
||
Printed all double excitations greater than 0.026139
|
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|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
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Excitation Energy : 34.3834 eV
|
||
|
||
|
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CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0307 %
|
||
|
||
Double Excitation Contribution (+/-): 3.9270 % / 93.0423 %
|
||
|
||
||T1||/||T2|| : 0.1768
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
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| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.123099 |
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| 3 2 | 1 1 | 4 | | 0.123099 |
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+-----------------------------------------------------------------------------+
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| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.663663 |
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| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.580267 |
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+=============================================================================+
|
||
|
||
|
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Norm of Printed Amplitude Vector : 0.8986
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||
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||
|
||
Printed all single excitations greater than 0.034818
|
||
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|
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Printed all double excitations greater than 0.196946
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Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
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Start vector is a CC3 RE vector
|
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Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
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Start vector is a CC3 RE vector
|
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Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
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|
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CC3 excitation energies with Omega= 1.263568
|
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=====================================================
|
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(conversion factor used: 1 au = 27.2113957 eV)
|
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Excitation no. Hartree eV
|
||
-------------- ------- --
|
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|
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1 1.234900 33.603330
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2 1.259057 34.260678
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3 1.265204 34.427951
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||
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= 1.265204
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.234902 33.603398
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||
2 1.259059 34.260741
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||
3 1.265170 34.427020
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||
|
||
Converged root to diff. 0.000034 for root 3 in 3 iterations
|
||
|
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||
|
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Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
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@@@ 4 3 -103.118520401046069
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|
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Analysis of the Coupled Cluster Excitation Vector Number : 1
|
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-------------------------------------------------------------
|
||
|
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Excitation Energy : 33.6034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6725 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2998 % / 1.0277 %
|
||
|
||
||T1||/||T2|| : 8.6216
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||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
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+=============================================================================+
|
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| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.702242 |
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| 3 2 | 1 1 | 4 | | 0.702242 |
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+-----------------------------------------------------------------------------+
|
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| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.024798 |
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| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.026393 |
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| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.026393 |
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| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.024798 |
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||
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.024060 |
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| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.024060 |
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||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.198668
|
||
|
||
|
||
Printed all double excitations greater than 0.023043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.2607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3025 % / 1.3195 %
|
||
|
||
||T1||/||T2|| : 7.7878
|
||
|
||
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 | 6 | | -0.701344 |
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| 3 2 | 1 1 | 4 | | 0.701344 |
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+-----------------------------------------------------------------------------+
|
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| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.028025 |
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| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.026359 |
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| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.026359 |
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| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | -0.034111 |
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| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.034111 |
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+=============================================================================+
|
||
|
||
|
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Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
|
||
Printed all single excitations greater than 0.198371
|
||
|
||
|
||
Printed all double excitations greater than 0.025472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
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|
||
Excitation Energy : 34.4270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8105 %
|
||
|
||
Double Excitation Contribution (+/-): 3.9751 % / 94.2144 %
|
||
|
||
||T1||/||T2|| : 0.1358
|
||
|
||
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 | 6 | | -0.095143 |
|
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| 3 2 | 1 1 | 4 | | 0.095143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.668420 |
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| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.582299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8966
|
||
|
||
|
||
Printed all single excitations greater than 0.026911
|
||
|
||
|
||
Printed all double excitations greater than 0.198181
|
||
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= 1.259059
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.234893 33.603145
|
||
2 1.259050 34.260492
|
||
|
||
Converged root to diff. 0.000009 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -103.124640194938650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.6031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6725 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2998 % / 1.0277 %
|
||
|
||
||T1||/||T2|| : 8.6216
|
||
|
||
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 | 6 | | 0.702242 |
|
||
| 3 2 | 1 1 | 4 | | 0.702242 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.024798 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.026393 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.026393 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.024798 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.024060 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.024060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.198668
|
||
|
||
|
||
Printed all double excitations greater than 0.023043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.2605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3025 % / 1.3195 %
|
||
|
||
||T1||/||T2|| : 7.7878
|
||
|
||
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 | 6 | | -0.701344 |
|
||
| 3 2 | 1 1 | 4 | | 0.701344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.028025 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.026359 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.026359 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | -0.034111 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.034111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
|
||
Printed all single excitations greater than 0.198371
|
||
|
||
|
||
Printed all double excitations greater than 0.025472
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.234893
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.234890 33.603063
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -103.148800265656973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.6031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6744 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2992 % / 1.0263 %
|
||
|
||
||T1||/||T2|| : 8.6279
|
||
|
||
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 | 6 | | 0.702249 |
|
||
| 3 2 | 1 1 | 4 | | 0.702249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.024777 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.026367 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.026367 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.024777 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.024035 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.024035 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.198670
|
||
|
||
|
||
Printed all double excitations greater than 0.023027
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1907
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.010227
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7887863255 21.4639677620
|
||
2 0.9077228858 24.7003962017
|
||
3 1.0105646081 27.4988618202
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -103.594903803843636
|
||
@@ 5 2 -103.475967243512670
|
||
@@ 5 3 -103.373125521208493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6762 %
|
||
|
||
Double Excitation Contribution : 5.3238 %
|
||
|
||
||T1||/||T2|| : 4.2171
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | -0.305253 |
|
||
| 5 1 | 1 3 | 13 | | 0.918704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.119400 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.118125 |
|
||
| 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.050873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.194603
|
||
|
||
Printed all double excitations greater than 0.046147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2772 %
|
||
|
||
Double Excitation Contribution : 4.7228 %
|
||
|
||
||T1||/||T2|| : 4.4916
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | 0.926347 |
|
||
| 5 1 | 1 3 | 13 | | 0.290219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.045504 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.045504 |
|
||
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.103640 |
|
||
| 7 5 3 5 | 2 3 1 2 | 23 28 | 941 | -0.053941 |
|
||
| 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | -0.054647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.195220
|
||
|
||
Printed all double excitations greater than 0.043464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0923 %
|
||
|
||
Double Excitation Contribution : 4.9077 %
|
||
|
||
||T1||/||T2|| : 4.4018
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 31 | | 0.944265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 3 5 | 3 3 1 2 | 24 28 | 942 | -0.089107 |
|
||
| 2 6 5 5 | 2 2 2 2 | 20 17 | 1394 | 0.082447 |
|
||
| 3 7 5 5 | 2 2 2 2 | 20 17 | 1754 | 0.082447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9556
|
||
|
||
Printed all single excitations greater than 0.195031
|
||
|
||
Printed all double excitations greater than 0.044307
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.010565
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.788786 21.463971
|
||
2 0.907723 24.700398
|
||
3 1.010565 27.498863
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -103.373125484652633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6762 %
|
||
|
||
Double Excitation Contribution : 5.3238 %
|
||
|
||
||T1||/||T2|| : 4.2171
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | -0.305253 |
|
||
| 5 1 | 1 3 | 13 | | 0.918704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.119400 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.118125 |
|
||
| 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.050873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.194603
|
||
|
||
Printed all double excitations greater than 0.046147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2772 %
|
||
|
||
Double Excitation Contribution : 4.7228 %
|
||
|
||
||T1||/||T2|| : 4.4916
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | 0.926347 |
|
||
| 5 1 | 1 3 | 13 | | 0.290220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.045504 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.045504 |
|
||
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.103640 |
|
||
| 7 5 3 5 | 2 3 1 2 | 23 28 | 941 | -0.053941 |
|
||
| 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | -0.054647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.195220
|
||
|
||
Printed all double excitations greater than 0.043464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0923 %
|
||
|
||
Double Excitation Contribution : 4.9077 %
|
||
|
||
||T1||/||T2|| : 4.4018
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 31 | | 0.944265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 3 5 | 3 3 1 2 | 24 28 | 942 | -0.089107 |
|
||
| 2 6 5 5 | 2 2 2 2 | 20 17 | 1394 | 0.082447 |
|
||
| 3 7 5 5 | 2 2 2 2 | 20 17 | 1754 | 0.082447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9556
|
||
|
||
Printed all single excitations greater than 0.195031
|
||
|
||
Printed all double excitations greater than 0.044307
|
||
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= 0.907723
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.788786 21.463951
|
||
2 0.907739 24.700822
|
||
|
||
Converged root to diff. -0.000016 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -103.475951603456750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6978 %
|
||
|
||
Double Excitation Contribution : 5.3022 %
|
||
|
||
||T1||/||T2|| : 4.2261
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | -0.305273 |
|
||
| 5 1 | 1 3 | 13 | | 0.918814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.119105 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.117793 |
|
||
| 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.050859 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.194626
|
||
|
||
Printed all double excitations greater than 0.046053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2963 %
|
||
|
||
Double Excitation Contribution : 4.7037 %
|
||
|
||
||T1||/||T2|| : 4.5011
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | 0.926419 |
|
||
| 5 1 | 1 3 | 13 | | 0.290319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.045373 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.045373 |
|
||
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.103403 |
|
||
| 7 5 3 5 | 2 3 1 2 | 23 28 | 941 | -0.053809 |
|
||
| 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | -0.054554 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.195240
|
||
|
||
Printed all double excitations greater than 0.043376
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.788786
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.788785 21.463919
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -103.594905591537085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7213 %
|
||
|
||
Double Excitation Contribution : 5.2787 %
|
||
|
||
||T1||/||T2|| : 4.2361
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | -0.305210 |
|
||
| 5 1 | 1 3 | 13 | | 0.918960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.118783 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.117429 |
|
||
| 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.050841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.194650
|
||
|
||
Printed all double excitations greater than 0.045951
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3780
|
||
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= 0.965913
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7162383971 19.4898382101
|
||
2 0.8849558907 24.0808747519
|
||
3 0.9671345298 26.3170692735
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -103.667451732189875
|
||
@@ 5 2 -103.498734238569426
|
||
@@ 5 3 -103.416555599499574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4898 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3178 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1297 % / 0.5525 %
|
||
|
||
||T1||/||T2|| : 12.0660
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | -0.533932 |
|
||
| 5 1 | 1 3 | 13 | | 0.819608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.029177 |
|
||
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.017242 |
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.017037 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.017037 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.022742 |
|
||
| 1 1 5 1 | 1 2 1 3 | 25 12 | (-) 399 | -0.017609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.199317
|
||
|
||
|
||
Printed all double excitations greater than 0.016519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4004 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3253 % / 1.2742 %
|
||
|
||
||T1||/||T2|| : 7.8433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | 0.817744 |
|
||
| 5 1 | 1 3 | 13 | | 0.537740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.039863 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.028359 |
|
||
| 7 5 3 5 | 2 3 1 2 | 23 28 | (-) 941 | -0.026562 |
|
||
| 1 5 5 5 | 2 2 1 2 | 26 27 | (-) 910 | 0.035289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.198394
|
||
|
||
|
||
Printed all double excitations greater than 0.025295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9176 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1547 % / 0.9276 %
|
||
|
||
||T1||/||T2|| : 9.5597
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | -0.210402 |
|
||
| 1 5 | 2 2 | 31 | | 0.966592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 5 | 4 4 1 2 | 4 29 | (-) 956 | -0.021741 |
|
||
| 6 6 1 5 | 3 2 3 2 | 9 17 | (-) 1383 | 0.021509 |
|
||
| 2 6 5 5 | 2 2 2 2 | 20 17 | (-) 1394 | -0.028027 |
|
||
| 7 7 1 5 | 3 2 3 2 | 9 17 | (-) 1743 | 0.021509 |
|
||
| 3 7 5 5 | 2 2 2 2 | 20 17 | (-) 1754 | -0.028027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198915
|
||
|
||
|
||
Printed all double excitations greater than 0.020808
|
||
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= 0.967135
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.716240 19.489877
|
||
2 0.884958 24.080927
|
||
3 0.967136 26.317096
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -103.416554603627517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4899 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3178 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1297 % / 0.5525 %
|
||
|
||
||T1||/||T2|| : 12.0660
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | -0.533936 |
|
||
| 5 1 | 1 3 | 13 | | 0.819605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.029176 |
|
||
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.017242 |
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.017037 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.017037 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.022742 |
|
||
| 1 1 5 1 | 1 2 1 3 | 25 12 | (-) 399 | -0.017609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.199317
|
||
|
||
|
||
Printed all double excitations greater than 0.016519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4004 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3253 % / 1.2742 %
|
||
|
||
||T1||/||T2|| : 7.8433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | 0.817741 |
|
||
| 5 1 | 1 3 | 13 | | 0.537744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.039863 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.028359 |
|
||
| 7 5 3 5 | 2 3 1 2 | 23 28 | (-) 941 | -0.026562 |
|
||
| 1 5 5 5 | 2 2 1 2 | 26 27 | (-) 910 | 0.035289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.198394
|
||
|
||
|
||
Printed all double excitations greater than 0.025295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9176 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1547 % / 0.9277 %
|
||
|
||
||T1||/||T2|| : 9.5597
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | -0.210401 |
|
||
| 1 5 | 2 2 | 31 | | 0.966592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 5 | 4 4 1 2 | 4 29 | (-) 956 | -0.021741 |
|
||
| 6 6 1 5 | 3 2 3 2 | 9 17 | (-) 1383 | 0.021509 |
|
||
| 2 6 5 5 | 2 2 2 2 | 20 17 | (-) 1394 | -0.028027 |
|
||
| 7 7 1 5 | 3 2 3 2 | 9 17 | (-) 1743 | 0.021509 |
|
||
| 3 7 5 5 | 2 2 2 2 | 20 17 | (-) 1754 | -0.028027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198915
|
||
|
||
|
||
Printed all double excitations greater than 0.020808
|
||
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= 0.884958
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.716197 19.488716
|
||
2 0.884962 24.081029
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -103.498728560073531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3199 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1293 % / 0.5508 %
|
||
|
||
||T1||/||T2|| : 12.0845
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | -0.533895 |
|
||
| 5 1 | 1 3 | 13 | | 0.819651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.029096 |
|
||
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.017210 |
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.016998 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.016998 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.022677 |
|
||
| 1 1 5 1 | 1 2 1 3 | 25 12 | (-) 399 | -0.017597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.199319
|
||
|
||
|
||
Printed all double excitations greater than 0.016494
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4065 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3242 % / 1.2693 %
|
||
|
||
||T1||/||T2|| : 7.8583
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | 0.817755 |
|
||
| 5 1 | 1 3 | 13 | | 0.537779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.039745 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.028255 |
|
||
| 7 5 3 5 | 2 3 1 2 | 23 28 | (-) 941 | -0.026512 |
|
||
| 1 5 5 5 | 2 2 1 2 | 26 27 | (-) 910 | 0.035218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.198400
|
||
|
||
|
||
Printed all double excitations greater than 0.025247
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.716197
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.716123 19.486701
|
||
|
||
Converged root to diff. 0.000074 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -103.667567034742987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3244 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1284 % / 0.5471 %
|
||
|
||
||T1||/||T2|| : 12.1254
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | -0.533795 |
|
||
| 5 1 | 1 3 | 13 | | 0.819759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.028915 |
|
||
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.017137 |
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.016912 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.016912 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.022521 |
|
||
| 1 1 5 1 | 1 2 1 3 | 25 12 | (-) 399 | -0.017575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.199323
|
||
|
||
|
||
Printed all double excitations greater than 0.016439
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
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= 1.316620
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6667404960 18.1429318045
|
||
2 0.7649130329 20.8143424255
|
||
3 1.3158332249 35.8056434394
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -103.716949633332561
|
||
@@ 6 2 -103.618777096413083
|
||
@@ 6 3 -103.067856904400159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7658 %
|
||
|
||
Double Excitation Contribution : 4.2342 %
|
||
|
||
||T1||/||T2|| : 4.7558
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.953705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.049686 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056894 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.061208 |
|
||
| 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.087697 |
|
||
| 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.044355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.195720
|
||
|
||
Printed all double excitations greater than 0.041154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5006 %
|
||
|
||
Double Excitation Contribution : 3.4994 %
|
||
|
||
||T1||/||T2|| : 5.2513
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | 0.966670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.039601 |
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.042578 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.042234 |
|
||
| 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.039572 |
|
||
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.070405 |
|
||
| 6 5 1 5 | 1 5 2 2 | 4 30 | 1196 | 0.048562 |
|
||
| 6 5 1 5 | 2 5 2 2 | 5 30 | 1197 | 0.038103 |
|
||
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.050984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.196469
|
||
|
||
Printed all double excitations greater than 0.037414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.8056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1419 %
|
||
|
||
Double Excitation Contribution : 6.8581 %
|
||
|
||
||T1||/||T2|| : 3.6853
|
||
|
||
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 | 10 | | 0.946264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.074097 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.094296 |
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.099603 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.109598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.193020
|
||
|
||
Printed all double excitations greater than 0.052376
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.315833
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.666740 18.142909
|
||
2 0.764913 20.814335
|
||
3 1.315833 35.805636
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -103.067857167337237
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7658 %
|
||
|
||
Double Excitation Contribution : 4.2342 %
|
||
|
||
||T1||/||T2|| : 4.7558
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.953705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.049686 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056894 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.061208 |
|
||
| 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.087697 |
|
||
| 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.044355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.195720
|
||
|
||
Printed all double excitations greater than 0.041154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5006 %
|
||
|
||
Double Excitation Contribution : 3.4994 %
|
||
|
||
||T1||/||T2|| : 5.2513
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | 0.966670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.039601 |
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.042578 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.042234 |
|
||
| 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.039572 |
|
||
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.070405 |
|
||
| 6 5 1 5 | 1 5 2 2 | 4 30 | 1196 | 0.048562 |
|
||
| 6 5 1 5 | 2 5 2 2 | 5 30 | 1197 | 0.038103 |
|
||
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.050984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.196469
|
||
|
||
Printed all double excitations greater than 0.037414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.8056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1419 %
|
||
|
||
Double Excitation Contribution : 6.8581 %
|
||
|
||
||T1||/||T2|| : 3.6853
|
||
|
||
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 | 10 | | 0.946264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.074097 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.094296 |
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.099603 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.109598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.193020
|
||
|
||
Printed all double excitations greater than 0.052376
|
||
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= 0.764913
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.666441 18.134791
|
||
2 0.764827 20.811993
|
||
|
||
Converged root to diff. 0.000086 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -103.618863418168459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8664 %
|
||
|
||
Double Excitation Contribution : 4.1336 %
|
||
|
||
||T1||/||T2|| : 4.8158
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.954225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.049086 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056366 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.059739 |
|
||
| 5 1 2 1 | 4 1 1 3 | 13 11 | 825 | 0.040892 |
|
||
| 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.085893 |
|
||
| 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.043727 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
Printed all single excitations greater than 0.195823
|
||
|
||
Printed all double excitations greater than 0.040663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5604 %
|
||
|
||
Double Excitation Contribution : 3.4396 %
|
||
|
||
||T1||/||T2|| : 5.2984
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | 0.967020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.039438 |
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.042027 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.041652 |
|
||
| 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.039395 |
|
||
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.069533 |
|
||
| 6 5 1 5 | 1 5 2 2 | 4 30 | 1196 | 0.047940 |
|
||
| 6 5 1 5 | 2 5 2 2 | 5 30 | 1197 | 0.038052 |
|
||
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.050385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.196530
|
||
|
||
Printed all double excitations greater than 0.037092
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.666441
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.666401 18.133692
|
||
|
||
Converged root to diff. 0.000040 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -103.717289190006085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8807 %
|
||
|
||
Double Excitation Contribution : 4.1193 %
|
||
|
||
||T1||/||T2|| : 4.8245
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.954303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.048998 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056288 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.059544 |
|
||
| 5 1 2 1 | 4 1 1 3 | 13 11 | 825 | 0.040866 |
|
||
| 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.085646 |
|
||
| 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.043635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
Printed all single excitations greater than 0.195837
|
||
|
||
Printed all double excitations greater than 0.040592
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
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= 1.302795
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6183385805 16.8258486859
|
||
2 0.7560033404 20.5718973585
|
||
3 1.3024818045 35.4423328076
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -103.765351548811296
|
||
@@ 6 2 -103.627686788956652
|
||
@@ 6 3 -103.081208324855723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0262 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1953 % / 0.7785 %
|
||
|
||
||T1||/||T2|| : 10.0839
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | -0.210200 |
|
||
| 6 1 | 1 3 | 7 | | 0.958558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021467 |
|
||
| 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | -0.020749 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | -0.027070 |
|
||
| 2 1 5 1 | 1 5 1 2 | 17 10 | (-) 809 | 0.034640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199024
|
||
|
||
|
||
Printed all double excitations greater than 0.019737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0700 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1570 % / 0.7729 %
|
||
|
||
||T1||/||T2|| : 10.3214
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | 0.972552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.019733 |
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.021390 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.021509 |
|
||
| 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.019930 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023982 |
|
||
| 6 5 1 5 | 3 4 3 2 | 9 29 | (-) 1181 | 0.020633 |
|
||
| 6 5 1 5 | 1 5 2 2 | 4 30 | (-) 1196 | -0.020117 |
|
||
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.031309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.199068
|
||
|
||
|
||
Printed all double excitations greater than 0.019287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.4423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9181 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3581 % / 1.7238 %
|
||
|
||
||T1||/||T2|| : 6.8581
|
||
|
||
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 | 10 | | 0.962562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.071441 |
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | -0.037249 |
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.052051 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.041101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
|
||
Printed all single excitations greater than 0.197907
|
||
|
||
|
||
Printed all double excitations greater than 0.028858
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.302482
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.618338 16.825833
|
||
2 0.756003 20.571889
|
||
3 1.302481 35.442316
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -103.081208931912983
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0262 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1953 % / 0.7785 %
|
||
|
||
||T1||/||T2|| : 10.0839
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | -0.210199 |
|
||
| 6 1 | 1 3 | 7 | | 0.958559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021467 |
|
||
| 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | -0.020749 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | -0.027070 |
|
||
| 2 1 5 1 | 1 5 1 2 | 17 10 | (-) 809 | 0.034640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199024
|
||
|
||
|
||
Printed all double excitations greater than 0.019737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0700 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1570 % / 0.7729 %
|
||
|
||
||T1||/||T2|| : 10.3214
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | 0.972552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.019733 |
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.021390 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.021509 |
|
||
| 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.019930 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023982 |
|
||
| 6 5 1 5 | 3 4 3 2 | 9 29 | (-) 1181 | 0.020633 |
|
||
| 6 5 1 5 | 1 5 2 2 | 4 30 | (-) 1196 | -0.020117 |
|
||
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.031309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.199068
|
||
|
||
|
||
Printed all double excitations greater than 0.019287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.4423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9181 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3581 % / 1.7238 %
|
||
|
||
||T1||/||T2|| : 6.8581
|
||
|
||
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 | 10 | | 0.962562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.071441 |
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | -0.037249 |
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.052051 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.041101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
|
||
Printed all single excitations greater than 0.197907
|
||
|
||
|
||
Printed all double excitations greater than 0.028858
|
||
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= 0.756003
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.618022 16.817245
|
||
2 0.755897 20.569011
|
||
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= 0.755897
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.618022 16.817241
|
||
2 0.755897 20.569009
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -103.627792921823399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0492 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1902 % / 0.7606 %
|
||
|
||
||T1||/||T2|| : 10.2065
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | -0.209763 |
|
||
| 6 1 | 1 3 | 7 | | 0.958789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021271 |
|
||
| 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | -0.020365 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | -0.026444 |
|
||
| 2 1 5 1 | 1 5 1 2 | 17 10 | (-) 809 | 0.033944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.199047
|
||
|
||
|
||
Printed all double excitations greater than 0.019502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0863 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1540 % / 0.7597 %
|
||
|
||
||T1||/||T2|| : 10.4137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | 0.972538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.019655 |
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.021128 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.021222 |
|
||
| 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.019843 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023662 |
|
||
| 6 5 1 5 | 3 4 3 2 | 9 29 | (-) 1181 | 0.020385 |
|
||
| 6 5 1 5 | 1 5 2 2 | 4 30 | (-) 1196 | -0.019824 |
|
||
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.030951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.199084
|
||
|
||
|
||
Printed all double excitations greater than 0.019118
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.618022
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.617962 16.815603
|
||
|
||
Converged root to diff. 0.000060 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -103.765728074963576
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0538 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1892 % / 0.7570 %
|
||
|
||
||T1||/||T2|| : 10.2317
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | -0.209701 |
|
||
| 6 1 | 1 3 | 7 | | 0.958830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021233 |
|
||
| 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | -0.020284 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | -0.026322 |
|
||
| 2 1 5 1 | 1 5 1 2 | 17 10 | (-) 809 | 0.033807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.199052
|
||
|
||
|
||
Printed all double excitations greater than 0.019454
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
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= 1.316620
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6667404960 18.1429318045
|
||
2 0.7649130329 20.8143424257
|
||
3 1.3158332249 35.8056434385
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -103.716949633333087
|
||
@@ 7 2 -103.618777096405054
|
||
@@ 7 3 -103.067856904432304
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7658 %
|
||
|
||
Double Excitation Contribution : 4.2342 %
|
||
|
||
||T1||/||T2|| : 4.7558
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.953705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.049686 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056894 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.061208 |
|
||
| 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.087697 |
|
||
| 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.044355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.195720
|
||
|
||
Printed all double excitations greater than 0.041154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5006 %
|
||
|
||
Double Excitation Contribution : 3.4994 %
|
||
|
||
||T1||/||T2|| : 5.2513
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | 0.966670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.039572 |
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.042578 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.042234 |
|
||
| 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.039601 |
|
||
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.070405 |
|
||
| 7 5 1 5 | 1 5 2 2 | 4 30 | 1376 | 0.048562 |
|
||
| 7 5 1 5 | 2 5 2 2 | 5 30 | 1377 | 0.038103 |
|
||
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.050984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.196469
|
||
|
||
Printed all double excitations greater than 0.037414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.8056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1419 %
|
||
|
||
Double Excitation Contribution : 6.8581 %
|
||
|
||
||T1||/||T2|| : 3.6853
|
||
|
||
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 | 11 | | 0.946264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.074097 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.094296 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.099603 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.109598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.193020
|
||
|
||
Printed all double excitations greater than 0.052376
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.315833
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.666740 18.142909
|
||
2 0.764913 20.814335
|
||
3 1.315833 35.805636
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -103.067857167369425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7658 %
|
||
|
||
Double Excitation Contribution : 4.2342 %
|
||
|
||
||T1||/||T2|| : 4.7558
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.953705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.049686 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056894 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.061208 |
|
||
| 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.087697 |
|
||
| 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.044355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.195720
|
||
|
||
Printed all double excitations greater than 0.041154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5006 %
|
||
|
||
Double Excitation Contribution : 3.4994 %
|
||
|
||
||T1||/||T2|| : 5.2513
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | 0.966670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.039572 |
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.042578 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.042234 |
|
||
| 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.039601 |
|
||
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.070405 |
|
||
| 7 5 1 5 | 1 5 2 2 | 4 30 | 1376 | 0.048562 |
|
||
| 7 5 1 5 | 2 5 2 2 | 5 30 | 1377 | 0.038103 |
|
||
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.050984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.196469
|
||
|
||
Printed all double excitations greater than 0.037414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.8056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1419 %
|
||
|
||
Double Excitation Contribution : 6.8581 %
|
||
|
||
||T1||/||T2|| : 3.6853
|
||
|
||
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 | 11 | | 0.946264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.074097 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.094296 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.099603 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.109598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.193020
|
||
|
||
Printed all double excitations greater than 0.052376
|
||
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= 0.764913
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.666441 18.134791
|
||
2 0.764827 20.811993
|
||
|
||
Converged root to diff. 0.000086 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -103.618863418153211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8664 %
|
||
|
||
Double Excitation Contribution : 4.1336 %
|
||
|
||
||T1||/||T2|| : 4.8158
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.954225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.049086 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056366 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.059739 |
|
||
| 5 1 3 1 | 3 1 1 3 | 13 11 | 1005 | 0.040892 |
|
||
| 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.085893 |
|
||
| 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.043727 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
Printed all single excitations greater than 0.195823
|
||
|
||
Printed all double excitations greater than 0.040663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5604 %
|
||
|
||
Double Excitation Contribution : 3.4396 %
|
||
|
||
||T1||/||T2|| : 5.2984
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | 0.967020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.039395 |
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.042027 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.041652 |
|
||
| 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.039438 |
|
||
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.069533 |
|
||
| 7 5 1 5 | 1 5 2 2 | 4 30 | 1376 | 0.047940 |
|
||
| 7 5 1 5 | 2 5 2 2 | 5 30 | 1377 | 0.038052 |
|
||
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.050385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.196530
|
||
|
||
Printed all double excitations greater than 0.037092
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.666441
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.666401 18.133692
|
||
|
||
Converged root to diff. 0.000040 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -103.717289189997032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8807 %
|
||
|
||
Double Excitation Contribution : 4.1193 %
|
||
|
||
||T1||/||T2|| : 4.8245
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.954303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.048998 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056288 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.059544 |
|
||
| 5 1 3 1 | 3 1 1 3 | 13 11 | 1005 | 0.040866 |
|
||
| 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.085646 |
|
||
| 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.043635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
Printed all single excitations greater than 0.195837
|
||
|
||
Printed all double excitations greater than 0.040592
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
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= 1.302795
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6183385805 16.8258486858
|
||
2 0.7560033404 20.5718973588
|
||
3 1.3024818044 35.4423328071
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -103.765351548815389
|
||
@@ 7 2 -103.627686788946832
|
||
@@ 7 3 -103.081208324876030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0262 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1953 % / 0.7785 %
|
||
|
||
||T1||/||T2|| : 10.0839
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | -0.210200 |
|
||
| 7 1 | 1 3 | 7 | | 0.958558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021467 |
|
||
| 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | -0.020749 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | -0.027070 |
|
||
| 3 1 5 1 | 1 5 1 2 | 17 10 | (-) 989 | 0.034640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199024
|
||
|
||
|
||
Printed all double excitations greater than 0.019737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0700 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1570 % / 0.7729 %
|
||
|
||
||T1||/||T2|| : 10.3214
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | 0.972552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.019930 |
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.021390 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.021509 |
|
||
| 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.019733 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023982 |
|
||
| 7 5 1 5 | 3 4 3 2 | 9 29 | (-) 1361 | 0.020633 |
|
||
| 7 5 1 5 | 1 5 2 2 | 4 30 | (-) 1376 | -0.020117 |
|
||
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.031309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.199068
|
||
|
||
|
||
Printed all double excitations greater than 0.019287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.4423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9181 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3581 % / 1.7238 %
|
||
|
||
||T1||/||T2|| : 6.8581
|
||
|
||
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 | 11 | | 0.962562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.071441 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | -0.037249 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.052051 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.041101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
|
||
Printed all single excitations greater than 0.197907
|
||
|
||
|
||
Printed all double excitations greater than 0.028858
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.302482
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.618338 16.825833
|
||
2 0.756003 20.571889
|
||
3 1.302481 35.442316
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -103.081208931933560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0262 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1953 % / 0.7785 %
|
||
|
||
||T1||/||T2|| : 10.0839
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | -0.210199 |
|
||
| 7 1 | 1 3 | 7 | | 0.958559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021467 |
|
||
| 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | -0.020749 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | -0.027070 |
|
||
| 3 1 5 1 | 1 5 1 2 | 17 10 | (-) 989 | 0.034640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199024
|
||
|
||
|
||
Printed all double excitations greater than 0.019737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0700 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1570 % / 0.7729 %
|
||
|
||
||T1||/||T2|| : 10.3214
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | 0.972552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.019930 |
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.021390 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.021509 |
|
||
| 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.019733 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023982 |
|
||
| 7 5 1 5 | 3 4 3 2 | 9 29 | (-) 1361 | 0.020633 |
|
||
| 7 5 1 5 | 1 5 2 2 | 4 30 | (-) 1376 | -0.020117 |
|
||
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.031309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.199068
|
||
|
||
|
||
Printed all double excitations greater than 0.019287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.4423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9181 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3581 % / 1.7238 %
|
||
|
||
||T1||/||T2|| : 6.8581
|
||
|
||
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 | 11 | | 0.962562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.071441 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | -0.037249 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.052051 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.041101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
|
||
Printed all single excitations greater than 0.197907
|
||
|
||
|
||
Printed all double excitations greater than 0.028858
|
||
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= 0.756003
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.618022 16.817245
|
||
2 0.755897 20.569011
|
||
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= 0.755897
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.618022 16.817241
|
||
2 0.755897 20.569009
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -103.627792921807057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0492 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1902 % / 0.7606 %
|
||
|
||
||T1||/||T2|| : 10.2065
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | -0.209763 |
|
||
| 7 1 | 1 3 | 7 | | 0.958789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021271 |
|
||
| 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | -0.020365 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | -0.026444 |
|
||
| 3 1 5 1 | 1 5 1 2 | 17 10 | (-) 989 | 0.033944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.199047
|
||
|
||
|
||
Printed all double excitations greater than 0.019502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0863 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1540 % / 0.7597 %
|
||
|
||
||T1||/||T2|| : 10.4137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | 0.972538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.019843 |
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.021128 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.021222 |
|
||
| 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.019655 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023662 |
|
||
| 7 5 1 5 | 3 4 3 2 | 9 29 | (-) 1361 | 0.020385 |
|
||
| 7 5 1 5 | 1 5 2 2 | 4 30 | (-) 1376 | -0.019824 |
|
||
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.030951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.199084
|
||
|
||
|
||
Printed all double excitations greater than 0.019118
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.618022
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.617962 16.815603
|
||
|
||
Converged root to diff. 0.000060 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -103.765728074962794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0538 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1892 % / 0.7570 %
|
||
|
||
||T1||/||T2|| : 10.2317
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | -0.209701 |
|
||
| 7 1 | 1 3 | 7 | | 0.958830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021233 |
|
||
| 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | -0.020284 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | -0.026322 |
|
||
| 3 1 5 1 | 1 5 1 2 | 17 10 | (-) 989 | 0.033807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.199052
|
||
|
||
|
||
Printed all double excitations greater than 0.019454
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1378
|
||
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= 1.428420
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1589345288 31.5362127373
|
||
2 1.1638365374 31.6696031768
|
||
3 1.3520401245 36.7908832951
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -103.224755600517554
|
||
@@ 8 2 -103.219853591912852
|
||
@@ 8 3 -103.031650004814153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.5362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8874 %
|
||
|
||
Double Excitation Contribution : 5.1126 %
|
||
|
||
||T1||/||T2|| : 4.3081
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | 0.681541 |
|
||
| 7 2 | 1 1 | 4 | | 0.681541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.080884 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.080884 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.053391 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.045617 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.053391 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.045617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.194820
|
||
|
||
Printed all double excitations greater than 0.045222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.6696 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6442 %
|
||
|
||
Double Excitation Contribution : 3.3558 %
|
||
|
||
||T1||/||T2|| : 5.3665
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | 0.686393 |
|
||
| 7 2 | 1 1 | 4 | | -0.686393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.053273 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.044819 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.053273 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.044819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.196616
|
||
|
||
Printed all double excitations greater than 0.036638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.7909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0357 %
|
||
|
||
Double Excitation Contribution : 99.9643 %
|
||
|
||
||T1||/||T2|| : 0.0189
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | 0.013101 |
|
||
| 7 2 | 1 1 | 4 | | -0.013101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 4 2 1 3 | 13 6 | 419 | 0.424835 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.218065 |
|
||
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.491163 |
|
||
| 5 2 3 1 | 3 2 1 3 | 13 6 | 779 | -0.424835 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.218065 |
|
||
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.491163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.003777
|
||
|
||
Printed all double excitations greater than 0.199964
|
||
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= 1.352040
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.158924 31.535935
|
||
2 1.163787 31.668259
|
||
3 1.353764 36.837805
|
||
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= 1.353764
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.158925 31.535963
|
||
2 1.163789 31.668315
|
||
3 1.353728 36.836810
|
||
|
||
Converged root to diff. 0.000037 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -103.029962224145180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.5360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9195 %
|
||
|
||
Double Excitation Contribution : 5.0805 %
|
||
|
||
||T1||/||T2|| : 4.3224
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | 0.681659 |
|
||
| 7 2 | 1 1 | 4 | | 0.681659 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.080335 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.080335 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.053189 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.045445 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.053189 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.045445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.194853
|
||
|
||
Printed all double excitations greater than 0.045080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.6683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6587 %
|
||
|
||
Double Excitation Contribution : 3.3413 %
|
||
|
||
||T1||/||T2|| : 5.3785
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | 0.686447 |
|
||
| 7 2 | 1 1 | 4 | | -0.686447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.053065 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.044645 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.053065 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.044645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.196630
|
||
|
||
Printed all double excitations greater than 0.036559
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.8368 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0345 %
|
||
|
||
Double Excitation Contribution : 99.9655 %
|
||
|
||
||T1||/||T2|| : 0.0186
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | 0.012887 |
|
||
| 7 2 | 1 1 | 4 | | -0.012887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 4 2 1 3 | 13 6 | 419 | 0.424459 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.216823 |
|
||
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.491903 |
|
||
| 5 2 3 1 | 3 2 1 3 | 13 6 | 779 | -0.424459 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.216823 |
|
||
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.491903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.003716
|
||
|
||
Printed all double excitations greater than 0.199965
|
||
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= 1.163789
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.158901 31.535312
|
||
2 1.163678 31.665295
|
||
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= 1.163678
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.158901 31.535310
|
||
2 1.163678 31.665292
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -103.220012040648285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.5353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9908 %
|
||
|
||
Double Excitation Contribution : 5.0092 %
|
||
|
||
||T1||/||T2|| : 4.3547
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | 0.681921 |
|
||
| 7 2 | 1 1 | 4 | | 0.681921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.079117 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.079117 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.052739 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.045062 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.052739 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.045062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.194926
|
||
|
||
Printed all double excitations greater than 0.044763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.6653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6915 %
|
||
|
||
Double Excitation Contribution : 3.3085 %
|
||
|
||
||T1||/||T2|| : 5.4060
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | 0.686563 |
|
||
| 7 2 | 1 1 | 4 | | -0.686563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.052599 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.044251 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.052599 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.044251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.196664
|
||
|
||
Printed all double excitations greater than 0.036379
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.158901
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.158899 31.535239
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -103.224791371367999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.5352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9908 %
|
||
|
||
Double Excitation Contribution : 5.0092 %
|
||
|
||
||T1||/||T2|| : 4.3547
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | 0.681921 |
|
||
| 7 2 | 1 1 | 4 | | 0.681921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.079117 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.079117 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.052739 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.045062 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.052739 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.045062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.194926
|
||
|
||
Printed all double excitations greater than 0.044763
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2745
|
||
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= 1.357740
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1375052697 30.9530929350
|
||
2 1.1570637343 31.4853058283
|
||
3 1.2761367403 34.7254471459
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -103.246184859601996
|
||
@@ 8 2 -103.226626395058844
|
||
@@ 8 3 -103.107553388971112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.9531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0048 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2401 % / 0.7550 %
|
||
|
||
||T1||/||T2|| : 9.9743
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | 0.689347 |
|
||
| 7 2 | 1 1 | 4 | | 0.689347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.026199 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.021984 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.026199 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.021984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.199002
|
||
|
||
|
||
Printed all double excitations greater than 0.019951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.4853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2199 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3826 % / 1.3975 %
|
||
|
||
||T1||/||T2|| : 7.4280
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | -0.691369 |
|
||
| 7 2 | 1 1 | 4 | | 0.691369 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.046814 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.046814 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.026886 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.026886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.198212
|
||
|
||
|
||
Printed all double excitations greater than 0.026684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.7254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8164 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5389 % / 97.6447 %
|
||
|
||
||T1||/||T2|| : 0.1360
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 11 | | 0.108745 |
|
||
| 6 3 | 1 1 | 7 | | 0.027603 |
|
||
| 7 2 | 1 1 | 4 | | 0.027603 |
|
||
| 8 1 | 1 3 | 3 | | -0.068301 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.654285 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.654285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9350
|
||
|
||
|
||
Printed all single excitations greater than 0.026954
|
||
|
||
|
||
Printed all double excitations greater than 0.198175
|
||
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= 1.276137
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.137439 30.951297
|
||
2 1.157076 31.485641
|
||
3 1.278067 34.777978
|
||
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= 1.278067
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.137443 30.951395
|
||
2 1.157079 31.485727
|
||
3 1.278024 34.776789
|
||
|
||
Converged root to diff. 0.000044 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -103.105666618474388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.9514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0098 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2387 % / 0.7514 %
|
||
|
||
||T1||/||T2|| : 9.9996
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | 0.689370 |
|
||
| 7 2 | 1 1 | 4 | | 0.689370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.026101 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.021903 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.026101 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.021903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.199007
|
||
|
||
|
||
Printed all double excitations greater than 0.019901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.4857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2356 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3785 % / 1.3860 %
|
||
|
||
||T1||/||T2|| : 7.4616
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | -0.691424 |
|
||
| 7 2 | 1 1 | 4 | | 0.691424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.046413 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.046413 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.026781 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.026781 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.198228
|
||
|
||
|
||
Printed all double excitations greater than 0.026566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.7768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8224 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5379 % / 97.6398 %
|
||
|
||
||T1||/||T2|| : 0.1362
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 11 | | 0.109314 |
|
||
| 8 1 | 1 3 | 3 | | -0.068423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.653933 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.653933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9337
|
||
|
||
|
||
Printed all single excitations greater than 0.026999
|
||
|
||
|
||
Printed all double excitations greater than 0.198169
|
||
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= 1.157079
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.137356 30.949022
|
||
2 1.157094 31.486125
|
||
|
||
Converged root to diff. -0.000015 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -103.226596280920532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.9490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0165 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2367 % / 0.7467 %
|
||
|
||
||T1||/||T2|| : 10.0340
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | 0.689394 |
|
||
| 7 2 | 1 1 | 4 | | 0.689394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.025958 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.021780 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.025958 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.021780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.199014
|
||
|
||
|
||
Printed all double excitations greater than 0.019834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.4861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2570 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3721 % / 1.3709 %
|
||
|
||
||T1||/||T2|| : 7.5081
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | -0.691504 |
|
||
| 7 2 | 1 1 | 4 | | 0.691504 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.045891 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.045891 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.026637 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.026637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.198249
|
||
|
||
|
||
Printed all double excitations greater than 0.026405
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.137356
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.137342 30.948654
|
||
|
||
Converged root to diff. 0.000014 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -103.246347993099292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.9487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0175 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2365 % / 0.7461 %
|
||
|
||
||T1||/||T2|| : 10.0387
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | 0.689399 |
|
||
| 7 2 | 1 1 | 4 | | 0.689399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.025942 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.021769 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.025942 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.021769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.199015
|
||
|
||
|
||
Printed all double excitations greater than 0.019825
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -104.1632716507
|
||
Total MP2 energy: -104.3644131235
|
||
Total CC2 energy: -104.3651559215
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8368298 | 22.77130 | 183662.901 | 97.68 |
|
||
| ^1Ag | 2 | 0.9247965 | 25.16499 | 202969.363 | 97.17 |
|
||
| ^1Ag | 3 | 1.0201942 | 27.76090 | 223906.736 | 97.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7130039 | 19.40182 | 156486.275 | 99.68 |
|
||
| ^3Ag | 2 | 0.8832103 | 24.03337 | 193842.248 | 98.90 |
|
||
| ^3Ag | 3 | 0.9646120 | 26.24843 | 211707.853 | 99.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.7217293 | 19.63925 | 158401.275 | 97.85 |
|
||
| ^1B3u | 2 | 0.7692839 | 20.93328 | 168838.298 | 97.49 |
|
||
| ^1B3u | 3 | 1.3947821 | 37.95395 | 306119.294 | 97.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.6192312 | 16.85014 | 135905.535 | 99.55 |
|
||
| ^3B3u | 2 | 0.7489056 | 20.37876 | 164365.775 | 99.25 |
|
||
| ^3B3u | 3 | 1.3710064 | 37.30698 | 300901.126 | 99.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.7217293 | 19.63925 | 158401.275 | 97.85 |
|
||
| ^1B2u | 2 | 0.7692839 | 20.93328 | 168838.298 | 97.49 |
|
||
| ^1B2u | 3 | 1.3947821 | 37.95395 | 306119.294 | 97.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.6192312 | 16.85014 | 135905.535 | 99.55 |
|
||
| ^3B2u | 2 | 0.7489056 | 20.37876 | 164365.775 | 99.25 |
|
||
| ^3B2u | 3 | 1.3710064 | 37.30698 | 300901.126 | 99.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.2605588 | 34.30155 | 276660.668 | 97.77 |
|
||
| ^1B1g | 2 | 1.2689824 | 34.53077 | 278509.431 | 97.84 |
|
||
| ^1B1g | 3 | 1.6945291 | 46.11048 | 371906.137 | 98.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.2447370 | 33.87102 | 273188.184 | 99.32 |
|
||
| ^3B1g | 2 | 1.2708660 | 34.58202 | 278922.848 | 99.26 |
|
||
| ^3B1g | 3 | 1.6838583 | 45.82011 | 369564.169 | 99.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7953106 | 21.64150 | 174550.499 | 96.93 |
|
||
| ^1B1u | 2 | 0.9099945 | 24.76221 | 199720.716 | 97.30 |
|
||
| ^1B1u | 3 | 1.0171831 | 27.67896 | 223245.880 | 97.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.7164699 | 19.49614 | 157246.956 | 99.57 |
|
||
| ^3B1u | 2 | 0.8861064 | 24.11218 | 194477.872 | 98.91 |
|
||
| ^3B1u | 3 | 0.9711057 | 26.42513 | 213133.071 | 99.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6693868 | 18.21494 | 146913.418 | 97.46 |
|
||
| ^1B2g | 2 | 0.7687248 | 20.91807 | 168715.588 | 98.03 |
|
||
| ^1B2g | 3 | 1.3251477 | 36.05910 | 290836.308 | 96.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.6192640 | 16.85103 | 135912.726 | 99.37 |
|
||
| ^3B2g | 2 | 0.7590280 | 20.65420 | 166587.392 | 99.44 |
|
||
| ^3B2g | 3 | 1.3094781 | 35.63271 | 287397.222 | 98.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6693868 | 18.21494 | 146913.418 | 97.46 |
|
||
| ^1B3g | 2 | 0.7687248 | 20.91807 | 168715.588 | 98.03 |
|
||
| ^1B3g | 3 | 1.3251477 | 36.05910 | 290836.308 | 96.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.6192640 | 16.85103 | 135912.726 | 99.37 |
|
||
| ^3B3g | 2 | 0.7590280 | 20.65420 | 166587.392 | 99.44 |
|
||
| ^3B3g | 3 | 1.3094781 | 35.63271 | 287397.222 | 98.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.1660576 | 31.73004 | 255920.069 | 97.62 |
|
||
| ^1Au | 2 | 1.1663321 | 31.73751 | 255980.313 | 97.90 |
|
||
| ^1Au | 3 | 1.7299794 | 47.07513 | 379686.583 | 98.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 1.1386591 | 30.98449 | 249906.785 | 99.34 |
|
||
| ^3Au | 2 | 1.1659287 | 31.72653 | 255891.773 | 99.19 |
|
||
| ^3Au | 3 | 1.6980730 | 46.20692 | 372683.934 | 99.53 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -103.5283261645
|
||
2 ^1Ag -103.4403594497
|
||
3 ^1Ag -103.3449617577
|
||
1 ^3Ag -103.6521519837
|
||
2 ^3Ag -103.4819456454
|
||
3 ^3Ag -103.4005439592
|
||
1 ^1B3u -103.6434266026
|
||
2 ^1B3u -103.5958720251
|
||
3 ^1B3u -102.9703737777
|
||
1 ^3B3u -103.7459247345
|
||
2 ^3B3u -103.6162503404
|
||
3 ^3B3u -102.9941495003
|
||
1 ^1B2u -103.6434266024
|
||
2 ^1B2u -103.5958720250
|
||
3 ^1B2u -102.9703737782
|
||
1 ^3B2u -103.7459247343
|
||
2 ^3B2u -103.6162503401
|
||
3 ^3B2u -102.9941495005
|
||
1 ^1B1g -103.1045971532
|
||
2 ^1B1g -103.0961735691
|
||
3 ^1B1g -102.6706268615
|
||
1 ^3B1g -103.1204189558
|
||
2 ^3B1g -103.0942899057
|
||
3 ^3B1g -102.6812976564
|
||
1 ^1B1u -103.5698453211
|
||
2 ^1B1u -103.4551613724
|
||
3 ^1B1u -103.3479728388
|
||
1 ^3B1u -103.6486860680
|
||
2 ^3B1u -103.4790495289
|
||
3 ^3B1u -103.3940501895
|
||
1 ^1B2g -103.6957691313
|
||
2 ^1B2g -103.5964311332
|
||
3 ^1B2g -103.0400081859
|
||
1 ^3B2g -103.7458919704
|
||
2 ^3B2g -103.6061279086
|
||
3 ^3B2g -103.0556778147
|
||
1 ^1B3g -103.6957691310
|
||
2 ^1B3g -103.5964311331
|
||
3 ^1B3g -103.0400081865
|
||
1 ^3B3g -103.7458919702
|
||
2 ^3B3g -103.6061279084
|
||
3 ^3B3g -103.0556778152
|
||
1 ^1Au -103.1990982781
|
||
2 ^1Au -103.1988237880
|
||
3 ^1Au -102.6351765408
|
||
1 ^3Au -103.2264968152
|
||
2 ^3Au -103.1992272067
|
||
3 ^3Au -102.6670829577
|
||
|
||
|
||
Total SCF energy: -104.1632716507
|
||
Total RSTAR energy: -104.3651559215
|
||
Total CCSD energy: -104.3802620420
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8318273 | 22.63517 | 182564.992 | 96.55 |
|
||
| ^1Ag | 2 | 0.9181424 | 24.98393 | 201508.973 | 95.97 |
|
||
| ^1Ag | 3 | 1.0115470 | 27.52559 | 222008.896 | 96.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7119006 | 19.37180 | 156244.123 | 99.54 |
|
||
| ^3Ag | 2 | 0.8805838 | 23.96190 | 193265.801 | 98.63 |
|
||
| ^3Ag | 3 | 0.9567521 | 26.03455 | 209982.810 | 98.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.7178780 | 19.53445 | 157556.011 | 96.74 |
|
||
| ^1B3u | 2 | 0.7604951 | 20.69412 | 166909.378 | 96.21 |
|
||
| ^1B3u | 3 | 1.3814834 | 37.59207 | 303200.552 | 93.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.6175532 | 16.80448 | 135537.260 | 99.36 |
|
||
| ^3B3u | 2 | 0.7415055 | 20.17739 | 162741.648 | 98.94 |
|
||
| ^3B3u | 3 | 1.3596776 | 36.99871 | 298414.746 | 98.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.7178780 | 19.53445 | 157556.011 | 96.74 |
|
||
| ^1B2u | 2 | 0.7604951 | 20.69412 | 166909.378 | 96.21 |
|
||
| ^1B2u | 3 | 1.3814834 | 37.59207 | 303200.552 | 93.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.6175532 | 16.80448 | 135537.260 | 99.36 |
|
||
| ^3B2u | 2 | 0.7415055 | 20.17739 | 162741.648 | 98.94 |
|
||
| ^3B2u | 3 | 1.3596776 | 36.99871 | 298414.746 | 98.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.2502463 | 34.02093 | 274397.339 | 96.42 |
|
||
| ^1B1g | 2 | 1.2567894 | 34.19898 | 275833.391 | 96.26 |
|
||
| ^1B1g | 3 | 1.3700826 | 37.28184 | 300698.376 | 0.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.2340714 | 33.58079 | 270847.353 | 98.92 |
|
||
| ^3B1g | 2 | 1.2587449 | 34.25219 | 276262.570 | 98.80 |
|
||
| ^3B1g | 3 | 1.3397935 | 36.45764 | 294050.683 | 0.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7885518 | 21.45758 | 173067.105 | 95.36 |
|
||
| ^1B1u | 2 | 0.9073485 | 24.69021 | 199139.971 | 95.95 |
|
||
| ^1B1u | 3 | 1.0102268 | 27.48967 | 221719.146 | 95.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.7145136 | 19.44290 | 156817.610 | 99.41 |
|
||
| ^3B1u | 2 | 0.8840502 | 24.05623 | 194026.592 | 98.66 |
|
||
| ^3B1u | 3 | 0.9659134 | 26.28384 | 211993.495 | 99.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6648869 | 18.09249 | 145925.795 | 96.39 |
|
||
| ^1B2g | 2 | 0.7637970 | 20.78397 | 167634.069 | 96.92 |
|
||
| ^1B2g | 3 | 1.3166203 | 35.82706 | 288964.753 | 94.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.6162586 | 16.76925 | 135253.133 | 99.17 |
|
||
| ^3B2g | 2 | 0.7548110 | 20.53945 | 165661.867 | 99.18 |
|
||
| ^3B2g | 3 | 1.3027953 | 35.45086 | 285930.520 | 98.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6648869 | 18.09249 | 145925.795 | 96.39 |
|
||
| ^1B3g | 2 | 0.7637970 | 20.78397 | 167634.069 | 96.92 |
|
||
| ^1B3g | 3 | 1.3166203 | 35.82706 | 288964.753 | 94.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.6162586 | 16.76925 | 135253.133 | 99.17 |
|
||
| ^3B3g | 2 | 0.7548110 | 20.53945 | 165661.867 | 99.18 |
|
||
| ^3B3g | 3 | 1.3027953 | 35.45086 | 285930.520 | 98.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.1585053 | 31.52453 | 254262.527 | 96.02 |
|
||
| ^1Au | 2 | 1.1623152 | 31.62821 | 255098.708 | 97.21 |
|
||
| ^1Au | 3 | 1.4284198 | 38.86928 | 313501.914 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 1.1353106 | 30.89337 | 249171.873 | 99.18 |
|
||
| ^3Au | 2 | 1.1573198 | 31.49228 | 254002.345 | 98.69 |
|
||
| ^3Au | 3 | 1.3577401 | 36.94599 | 297989.512 | 2.48 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -103.5484347239
|
||
2 ^1Ag -103.4621195950
|
||
3 ^1Ag -103.3687150719
|
||
1 ^3Ag -103.6683614277
|
||
2 ^3Ag -103.4996782506
|
||
3 ^3Ag -103.4235099537
|
||
1 ^1B3u -103.6623840260
|
||
2 ^1B3u -103.6197669504
|
||
3 ^1B3u -102.9987786664
|
||
1 ^3B3u -103.7627088409
|
||
2 ^3B3u -103.6387565275
|
||
3 ^3B3u -103.0205844011
|
||
1 ^1B2u -103.6623840260
|
||
2 ^1B2u -103.6197669503
|
||
3 ^1B2u -102.9987786663
|
||
1 ^3B2u -103.7627088409
|
||
2 ^3B2u -103.6387565274
|
||
3 ^3B2u -103.0205844010
|
||
1 ^1B1g -103.1300157604
|
||
2 ^1B1g -103.1234726260
|
||
3 ^1B1g -103.0101794161
|
||
1 ^3B1g -103.1461906884
|
||
2 ^3B1g -103.1215171438
|
||
3 ^3B1g -103.0404685386
|
||
1 ^1B1u -103.5917102817
|
||
2 ^1B1u -103.4729135641
|
||
3 ^1B1u -103.3700352694
|
||
1 ^3B1u -103.6657484294
|
||
2 ^3B1u -103.4962118310
|
||
3 ^3B1u -103.4143485970
|
||
1 ^1B2g -103.7153751917
|
||
2 ^1B2g -103.6164650162
|
||
3 ^1B2g -103.0636417381
|
||
1 ^3B2g -103.7640034191
|
||
2 ^3B2g -103.6254510310
|
||
3 ^3B2g -103.0774667210
|
||
1 ^1B3g -103.7153751916
|
||
2 ^1B3g -103.6164650161
|
||
3 ^1B3g -103.0636417380
|
||
1 ^3B3g -103.7640034191
|
||
2 ^3B3g -103.6254510309
|
||
3 ^3B3g -103.0774667209
|
||
1 ^1Au -103.2217567148
|
||
2 ^1Au -103.2179467939
|
||
3 ^1Au -102.9518422044
|
||
1 ^3Au -103.2449514412
|
||
2 ^3Au -103.2229421927
|
||
3 ^3Au -103.0225219119
|
||
|
||
|
||
Total SCF energy: -104.1632716507
|
||
Total RSTAR energy: -104.3802620420
|
||
Total CC3 energy: -104.3836901293
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8327392 | 22.65999 | 182765.120 | 96.11 |
|
||
| ^1Ag | 2 | 0.9183695 | 24.99010 | 201558.797 | 95.30 |
|
||
| ^1Ag | 3 | 1.0119211 | 27.53577 | 222091.004 | 95.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7136828 | 19.42030 | 156635.265 | 99.49 |
|
||
| ^3Ag | 2 | 0.8815475 | 23.98813 | 193477.318 | 98.37 |
|
||
| ^3Ag | 3 | 0.9579566 | 26.06732 | 210247.160 | 98.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.7190568 | 19.56653 | 157814.727 | 96.36 |
|
||
| ^1B3u | 2 | 0.7619047 | 20.73248 | 167218.752 | 95.68 |
|
||
| ^1B3u | 3 | 1.3767561 | 37.46344 | 302163.033 | 78.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.6192139 | 16.84967 | 135901.741 | 99.30 |
|
||
| ^3B3u | 2 | 0.7430160 | 20.21849 | 163073.158 | 98.78 |
|
||
| ^3B3u | 3 | 1.3561860 | 36.90370 | 297648.414 | 96.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.7190568 | 19.56653 | 157814.727 | 96.36 |
|
||
| ^1B2u | 2 | 0.7619047 | 20.73248 | 167218.752 | 95.68 |
|
||
| ^1B2u | 3 | 1.3767561 | 37.46344 | 302163.033 | 78.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.6192139 | 16.84967 | 135901.741 | 99.30 |
|
||
| ^3B2u | 2 | 0.7430160 | 20.21849 | 163073.158 | 98.78 |
|
||
| ^3B2u | 3 | 1.3561860 | 36.90370 | 297648.414 | 96.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.2507121 | 34.03361 | 274499.575 | 95.65 |
|
||
| ^1B1g | 2 | 1.2573535 | 34.21433 | 275957.198 | 95.42 |
|
||
| ^1B1g | 3 | 1.2946173 | 35.22833 | 284135.647 | 0.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.2348899 | 33.60306 | 271026.995 | 98.67 |
|
||
| ^3B1g | 2 | 1.2590499 | 34.26049 | 276329.518 | 98.38 |
|
||
| ^3B1g | 3 | 1.2651697 | 34.42702 | 277672.657 | 1.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7887845 | 21.46392 | 173118.194 | 94.72 |
|
||
| ^1B1u | 2 | 0.9077385 | 24.70082 | 199225.577 | 95.30 |
|
||
| ^1B1u | 3 | 1.0105646 | 27.49886 | 221793.301 | 95.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.7161231 | 19.48670 | 157170.851 | 99.32 |
|
||
| ^3B1u | 2 | 0.8849616 | 24.08103 | 194226.612 | 98.41 |
|
||
| ^3B1u | 3 | 0.9671355 | 26.31710 | 212261.711 | 98.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6664009 | 18.13369 | 146258.099 | 95.88 |
|
||
| ^1B2g | 2 | 0.7648267 | 20.81199 | 167860.059 | 96.56 |
|
||
| ^1B2g | 3 | 1.3158330 | 35.80564 | 288791.952 | 93.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.6179621 | 16.81560 | 135626.993 | 99.05 |
|
||
| ^3B2g | 2 | 0.7558972 | 20.56901 | 165900.259 | 99.09 |
|
||
| ^3B2g | 3 | 1.3024812 | 35.44232 | 285861.578 | 97.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6664009 | 18.13369 | 146258.099 | 95.88 |
|
||
| ^1B3g | 2 | 0.7648267 | 20.81199 | 167860.059 | 96.56 |
|
||
| ^1B3g | 3 | 1.3158330 | 35.80564 | 288791.952 | 93.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.6179621 | 16.81560 | 135626.993 | 99.05 |
|
||
| ^3B3g | 2 | 0.7558972 | 20.56901 | 165900.259 | 99.09 |
|
||
| ^3B3g | 3 | 1.3024812 | 35.44232 | 285861.578 | 97.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.1588988 | 31.53524 | 254348.875 | 94.99 |
|
||
| ^1Au | 2 | 1.1636781 | 31.66529 | 255397.817 | 96.69 |
|
||
| ^1Au | 3 | 1.3537279 | 36.83681 | 297108.930 | 0.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 1.1373421 | 30.94865 | 249617.744 | 99.02 |
|
||
| ^3Au | 2 | 1.1570938 | 31.48613 | 253952.743 | 98.26 |
|
||
| ^3Au | 3 | 1.2780235 | 34.77679 | 280493.736 | 1.82 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -103.5509509644
|
||
2 ^1Ag -103.4653206691
|
||
3 ^1Ag -103.3717690488
|
||
1 ^3Ag -103.6700073431
|
||
2 ^3Ag -103.5021425946
|
||
3 ^3Ag -103.4257335726
|
||
1 ^1B3u -103.6646333193
|
||
2 ^1B3u -103.6217854263
|
||
3 ^1B3u -103.0069340357
|
||
1 ^3B3u -103.7644762292
|
||
2 ^3B3u -103.6406741437
|
||
3 ^3B3u -103.0275041540
|
||
1 ^1B2u -103.6646333193
|
||
2 ^1B2u -103.6217854263
|
||
3 ^1B2u -103.0069340357
|
||
1 ^3B2u -103.7644762292
|
||
2 ^3B2u -103.6406741437
|
||
3 ^3B2u -103.0275041540
|
||
1 ^1B1g -103.1329780287
|
||
2 ^1B1g -103.1263366081
|
||
3 ^1B1g -103.0890728518
|
||
1 ^3B1g -103.1488002657
|
||
2 ^3B1g -103.1246401949
|
||
3 ^3B1g -103.1185204010
|
||
1 ^1B1u -103.5949055915
|
||
2 ^1B1u -103.4759516035
|
||
3 ^1B1u -103.3731254847
|
||
1 ^3B1u -103.6675670347
|
||
2 ^3B1u -103.4987285601
|
||
3 ^3B1u -103.4165546036
|
||
1 ^1B2g -103.7172891900
|
||
2 ^1B2g -103.6188634182
|
||
3 ^1B2g -103.0678571673
|
||
1 ^3B2g -103.7657280750
|
||
2 ^3B2g -103.6277929218
|
||
3 ^3B2g -103.0812089319
|
||
1 ^1B3g -103.7172891900
|
||
2 ^1B3g -103.6188634182
|
||
3 ^1B3g -103.0678571674
|
||
1 ^3B3g -103.7657280750
|
||
2 ^3B3g -103.6277929218
|
||
3 ^3B3g -103.0812089319
|
||
1 ^1Au -103.2247913714
|
||
2 ^1Au -103.2200120406
|
||
3 ^1Au -103.0299622241
|
||
1 ^3Au -103.2463479931
|
||
2 ^3Au -103.2265962809
|
||
3 ^3Au -103.1056666185
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1312.632 262.748
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:30:09 2019
|
||
Host name : nazare077.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 21 minutes 53 seconds
|
||
Total wall time used in DALTON: 4 minutes 23 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:30:09 2019
|
||
Host name : nazare077.cluster
|