15985 lines
648 KiB
Plaintext
15985 lines
648 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 08:26:04 2019
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Host name : nazare086.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
|
||
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 2.600
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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 1.30000000 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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||
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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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| 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 1.3000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3000000000
|
||
|
||
|
||
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: 1.375861 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.375861
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 13.253859 0.000000 1.000000 0.000000
|
||
IC 13.253859 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 38130.71 MHz ( 1.271903 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 18.846153846154 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: 0.06 seconds
|
||
Total wall time used in HERMIT: 0.03 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
|
||
-15.676106 -1.258018 -0.521574
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.603900
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.603900
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.676958 -0.844796 -0.300148
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.413500
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.413500
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:26:04 2019
|
||
Host name : nazare086.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 | 3 1 1 0 2 0 0 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 -108.619738059 1.88D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.015197
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.778376679 2.46D-01 -1.59D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.009765
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.782686560 6.25D-02 -4.31D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011971
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.783025767 1.26D-02 -3.39D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011411
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.783040965 1.80D-03 -1.52D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011484
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.783041287 1.84D-04 -3.22D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011468
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.783041291 2.68D-05 -3.50D-09 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011469
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.783041291 1.84D-06 -7.97D-11 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011468
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.783041291 1.94D-07 -1.99D-13 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.783041290925 1.94D-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 -15.76229870 -1.29158899 -0.59285462 0.84785218 0.92464054
|
||
1.85349357 2.39034041 3.74810461
|
||
|
||
2 B3u -0.51375247 0.91804219 1.70894212
|
||
|
||
3 B2u -0.51375247 0.91804219 1.70894212
|
||
|
||
4 B1g 1.85349357
|
||
|
||
5 B1u -15.76123149 -0.85577384 0.40972539 0.87338727 1.36417378
|
||
2.14383415 3.05367750 4.07477951
|
||
|
||
6 B2g 0.05305766 1.00955317 2.67923652
|
||
|
||
7 B3g 0.05305766 1.00955317 2.67923652
|
||
|
||
8 Au 2.14383415
|
||
|
||
E(LUMO) : 0.05305766 au (symmetry 7)
|
||
- E(HOMO) : -0.51375247 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.56681013 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.032 0.008
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.783041290925
|
||
@ Nuclear repulsion: 18.846153846154
|
||
@ Electronic energy: -127.629195137079
|
||
|
||
@ Final gradient norm: 0.000000194400
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:26:04 2019
|
||
Host name : nazare086.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 0.7071 0.0019 -0.0064 0.4193 0.0605 -0.0000 0.1831
|
||
2 N :s 0.0010 0.6667 0.2067 1.7703 0.1517 -0.0000 0.7243
|
||
3 N :s 0.0010 -0.1260 0.1528 -2.2236 0.0139 0.0000 -0.7203
|
||
4 N :pz -0.0017 -0.2183 0.6733 0.1531 -0.8752 -0.0000 -0.5812
|
||
5 N :pz 0.0012 0.0575 -0.0649 -0.1164 1.2212 0.0000 0.6255
|
||
6 N :dxx -0.0005 -0.0043 0.0023 0.0995 -0.0239 -0.3429 0.2470
|
||
7 N :dyy -0.0005 -0.0043 0.0023 0.0995 -0.0239 0.3429 0.2470
|
||
8 N :dzz -0.0005 0.0166 -0.0210 0.1563 0.0908 0.0000 -0.3334
|
||
|
||
Orbital 8
|
||
1 N :s 0.2025
|
||
2 N :s 2.1560
|
||
3 N :s -0.3014
|
||
4 N :pz -0.0535
|
||
5 N :pz -0.0231
|
||
6 N :dxx -0.5572
|
||
7 N :dyy -0.5572
|
||
8 N :dzz -0.4813
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6083 -1.0441 0.1960
|
||
2 N :px 0.0264 1.1103 -0.0732
|
||
3 N :dxz -0.0382 0.0656 0.6253
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6083 -1.0441 0.1960
|
||
2 N :py 0.0264 1.1103 -0.0732
|
||
3 N :dyz -0.0382 0.0656 0.6253
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.6858
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7072 0.0093 0.0115 -0.0797 0.6297 -0.0000 -0.2340
|
||
2 N :s 0.0005 0.7241 -0.3968 -0.3170 2.4591 -0.0000 -0.6430
|
||
3 N :s -0.0004 0.0170 -1.1233 -0.2237 -5.4758 0.0000 2.9037
|
||
4 N :pz -0.0016 0.2348 0.5522 -1.0151 -0.3004 0.0000 -0.5956
|
||
5 N :pz 0.0016 -0.0355 1.0446 1.6030 2.1121 -0.0000 -1.2556
|
||
6 N :dxx -0.0005 0.0006 -0.0044 -0.0114 0.1251 -0.3653 -0.3344
|
||
7 N :dyy -0.0005 0.0006 -0.0044 -0.0114 0.1251 0.3653 -0.3344
|
||
8 N :dzz -0.0000 -0.0077 0.0039 -0.1284 0.1074 -0.0000 0.6393
|
||
|
||
Orbital 8
|
||
1 N :s 0.0728
|
||
2 N :s 1.7142
|
||
3 N :s 1.3234
|
||
4 N :pz 0.3175
|
||
5 N :pz -0.7453
|
||
6 N :dxx -0.5968
|
||
7 N :dyy -0.5968
|
||
8 N :dzz -0.6990
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6594 -1.0521 0.0020
|
||
2 N :px 0.2103 1.4997 -0.3267
|
||
3 N :dxz 0.0116 0.0016 0.8784
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6594 -1.0521 0.0020
|
||
2 N :py 0.2103 1.4997 -0.3267
|
||
3 N :dyz 0.0116 0.0016 0.8784
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.7306
|
||
|
||
Total CPU time used in SIRIUS : 0.08 seconds
|
||
Total wall time used in SIRIUS : 0.02 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:26:04 2019
|
||
Host name : nazare086.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
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 : -109.2050312572042117
|
||
Iter. 1: Coupled cluster CC2 energy : -109.2041376137153037
|
||
Iter. 2: Coupled cluster CC2 energy : -109.2195943779251763
|
||
Iter. 3: Coupled cluster CC2 energy : -109.2228713738306567
|
||
Iter. 4: Coupled cluster CC2 energy : -109.2229196627550607
|
||
Iter. 5: Coupled cluster CC2 energy : -109.2229411088394926
|
||
Iter. 6: Coupled cluster CC2 energy : -109.2229423170109044
|
||
Iter. 7: Coupled cluster CC2 energy : -109.2229423927206682
|
||
Iter. 8: Coupled cluster CC2 energy : -109.2229424740165484
|
||
Iter. 9: Coupled cluster CC2 energy : -109.2229424368783555
|
||
Iter. 10: Coupled cluster CC2 energy : -109.2229424393148349
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.222942439315
|
||
Final 2-norm of the CC vector function: 2.34406038D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.7830412909
|
||
|
||
Total MP2 energy: -109.2050312572
|
||
|
||
Total CC2 energy: -109.2229424393
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7752684292 21.0961270927
|
||
2 0.9585741098 26.0841283945
|
||
3 0.9810893004 26.6967978974
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.447674010117595
|
||
@@ 1 2 -108.264368329550521
|
||
@@ 1 3 -108.241853138917463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8880 %
|
||
|
||
Double Excitation Contribution : 10.1120 %
|
||
|
||
||T1||/||T2|| : 2.9815
|
||
|
||
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 | | -0.936896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 3 | 13 13 | 974 | -0.078580 |
|
||
| 6 5 2 1 | 1 1 1 2 | 19 7 | 1061 | -0.078658 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.159645 |
|
||
| 7 5 3 1 | 1 1 1 2 | 22 7 | 1121 | -0.078658 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.159644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.189619
|
||
|
||
Printed all double excitations greater than 0.063599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 66.5283 %
|
||
|
||
Double Excitation Contribution : 33.4717 %
|
||
|
||
||T1||/||T2|| : 1.4098
|
||
|
||
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 | | -0.361349 |
|
||
| 1 1 | 2 3 | 12 | | 0.252633 |
|
||
| 2 2 | 1 1 | 16 | | -0.472609 |
|
||
| 3 3 | 1 1 | 18 | | -0.472603 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.237373 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.407010 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.237369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
Printed all single excitations greater than 0.163130
|
||
|
||
Printed all double excitations greater than 0.115709
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 74.1365 %
|
||
|
||
Double Excitation Contribution : 25.8635 %
|
||
|
||
||T1||/||T2|| : 1.6931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.605739 |
|
||
| 3 3 | 1 1 | 18 | | 0.605742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.321549 |
|
||
| 6 6 2 2 | 2 1 1 1 | 20 19 | 1092 | 0.115304 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.321551 |
|
||
| 7 7 3 3 | 2 1 1 1 | 23 22 | 1158 | -0.115305 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.172205
|
||
|
||
Printed all double excitations greater than 0.101712
|
||
|
||
--------------------------
|
||
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.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7202243679 19.5983019928
|
||
2 0.9353577024 25.4523778129
|
||
3 0.9790539061 26.6414120021
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.502718071395677
|
||
@@ 1 2 -108.287584736945448
|
||
@@ 1 3 -108.243888533181348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9687 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9933 % / 2.0380 %
|
||
|
||
||T1||/||T2|| : 5.6559
|
||
|
||
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 | | -0.966671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1061 | -0.039151 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.057062 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.073149 |
|
||
| 7 5 3 1 | 1 1 1 2 | 22 7 | (-) 1121 | -0.039151 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.057062 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.073149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.196945
|
||
|
||
|
||
Printed all double excitations greater than 0.034821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4524 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0414 %
|
||
|
||
Double Excitation Contribution (+/-): 3.0121 % / 0.9465 %
|
||
|
||
||T1||/||T2|| : 4.9256
|
||
|
||
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 | | 0.647497 |
|
||
| 1 1 | 2 3 | 12 | | -0.243116 |
|
||
| 2 2 | 1 1 | 16 | | -0.469939 |
|
||
| 3 3 | 1 1 | 18 | | -0.469939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.149346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
|
||
Printed all single excitations greater than 0.196001
|
||
|
||
|
||
Printed all double excitations greater than 0.039792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5087 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4278 % / 10.0635 %
|
||
|
||
||T1||/||T2|| : 2.9209
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.666422 |
|
||
| 3 3 | 1 1 | 18 | | 0.666422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | -0.295240 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.189218
|
||
|
||
|
||
Printed all double excitations greater than 0.064781
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.961
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4837675633 13.1639850328
|
||
2 0.9892516463 26.9189066284
|
||
3 1.0431968189 28.3868294464
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.739174876033275
|
||
@@ 2 2 -108.233690792994281
|
||
@@ 2 3 -108.179745620388587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.6775 %
|
||
|
||
Double Excitation Contribution : 13.3225 %
|
||
|
||
||T1||/||T2|| : 2.5507
|
||
|
||
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 | | 0.923051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.111886 |
|
||
| 6 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.081930 |
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.215604 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.175283 |
|
||
| 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.083459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.186202
|
||
|
||
Printed all double excitations greater than 0.073000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9189 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.6529 %
|
||
|
||
Double Excitation Contribution : 13.3471 %
|
||
|
||
||T1||/||T2|| : 2.5480
|
||
|
||
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 | | -0.911571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.190473 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.169314 |
|
||
| 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.114973 |
|
||
| 2 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.098188 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | -0.087442 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | -0.085481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.186175
|
||
|
||
Printed all double excitations greater than 0.073067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6043 %
|
||
|
||
Double Excitation Contribution : 5.3957 %
|
||
|
||
||T1||/||T2|| : 4.1873
|
||
|
||
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 | | -0.962530 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | -0.056089 |
|
||
| 5 5 2 1 | 4 6 1 3 | 13 18 | 1073 | -0.052717 |
|
||
| 2 5 5 1 | 1 6 2 3 | 19 18 | 1079 | -0.099077 |
|
||
| 6 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.092690 |
|
||
| 5 6 2 2 | 4 2 1 1 | 13 20 | 1113 | 0.056088 |
|
||
| 8 6 3 2 | 1 2 1 1 | 16 20 | 1116 | 0.047917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.194530
|
||
|
||
Printed all double excitations greater than 0.046457
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3951475583 10.7525120284
|
||
2 0.9652066587 26.2646092309
|
||
3 1.0115200253 27.5248600448
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.827794881018491
|
||
@@ 2 2 -108.257735780650805
|
||
@@ 2 3 -108.211422414004474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7525 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2684 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6972 % / 2.0344 %
|
||
|
||
||T1||/||T2|| : 5.9673
|
||
|
||
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 | | 0.979383 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 1 2 2 | 4 7 | (-) 844 | -0.040089 |
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.059982 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.059559 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.078089 |
|
||
| 2 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.039024 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.197250
|
||
|
||
|
||
Printed all double excitations greater than 0.033055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4579 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5576 % / 3.9846 %
|
||
|
||
||T1||/||T2|| : 4.1284
|
||
|
||
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 | | -0.330384 |
|
||
| 2 1 | 1 3 | 5 | | 0.900207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.122810 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.094101 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.098224 |
|
||
| 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | 0.050422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.194379
|
||
|
||
|
||
Printed all double excitations greater than 0.047084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1622 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5035 % / 1.3343 %
|
||
|
||
||T1||/||T2|| : 7.3084
|
||
|
||
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 | | -0.935773 |
|
||
| 2 1 | 1 3 | 5 | | -0.288088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.048847 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.030609 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.030377 |
|
||
| 2 5 5 1 | 1 6 2 3 | 19 18 | (-) 1079 | 0.028951 |
|
||
| 6 6 1 2 | 2 1 1 1 | 2 19 | (+) 1082 | -0.028951 |
|
||
| 6 6 1 2 | 2 1 1 1 | 2 19 | (-) 1082 | 0.031385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198154
|
||
|
||
|
||
Printed all double excitations greater than 0.027113
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.961
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4837683163 13.1640055248
|
||
2 0.9892516741 26.9189073836
|
||
3 1.0431969686 28.3868335200
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.739174122966176
|
||
@@ 3 2 -108.233690765241604
|
||
@@ 3 3 -108.179745470688317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.6776 %
|
||
|
||
Double Excitation Contribution : 13.3224 %
|
||
|
||
||T1||/||T2|| : 2.5507
|
||
|
||
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 | | 0.923051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.081922 |
|
||
| 7 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.111882 |
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.175285 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.215604 |
|
||
| 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.083463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.186202
|
||
|
||
Printed all double excitations greater than 0.073000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9189 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.6529 %
|
||
|
||
Double Excitation Contribution : 13.3471 %
|
||
|
||
||T1||/||T2|| : 2.5480
|
||
|
||
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 | | 0.911571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.169315 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.190473 |
|
||
| 3 5 5 1 | 1 1 1 3 | 17 13 | 977 | -0.098187 |
|
||
| 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | -0.114972 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.085480 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.087441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.186175
|
||
|
||
Printed all double excitations greater than 0.073067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6046 %
|
||
|
||
Double Excitation Contribution : 5.3954 %
|
||
|
||
||T1||/||T2|| : 4.1874
|
||
|
||
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 | | 0.962531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | 0.056080 |
|
||
| 7 6 1 2 | 1 2 3 1 | 7 20 | 1107 | 0.052720 |
|
||
| 5 6 3 2 | 3 2 1 1 | 13 20 | 1113 | 0.092689 |
|
||
| 5 6 3 2 | 6 2 1 1 | 16 20 | 1116 | 0.099076 |
|
||
| 7 7 1 3 | 1 1 3 1 | 7 22 | 1147 | -0.047917 |
|
||
| 8 7 2 3 | 1 1 1 1 | 10 22 | 1150 | -0.056088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.194530
|
||
|
||
Printed all double excitations greater than 0.046456
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3951474699 10.7525096235
|
||
2 0.9652065636 26.2646066447
|
||
3 1.0115200637 27.5248610892
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.827794969396265
|
||
@@ 3 2 -108.257735875692731
|
||
@@ 3 3 -108.211422375621865
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7525 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2684 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6972 % / 2.0344 %
|
||
|
||
||T1||/||T2|| : 5.9673
|
||
|
||
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 | | 0.979383 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 1 1 2 | 1 7 | (-) 841 | -0.040089 |
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.078089 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.059982 |
|
||
| 3 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.039024 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.059559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.197250
|
||
|
||
|
||
Printed all double excitations greater than 0.033055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4579 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5576 % / 3.9846 %
|
||
|
||
||T1||/||T2|| : 4.1284
|
||
|
||
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 | | -0.330384 |
|
||
| 3 1 | 1 3 | 5 | | 0.900207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.098222 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.122810 |
|
||
| 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | 0.050422 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.094103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.194379
|
||
|
||
|
||
Printed all double excitations greater than 0.047084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1620 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5033 % / 1.3346 %
|
||
|
||
||T1||/||T2|| : 7.3081
|
||
|
||
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 | | 0.935765 |
|
||
| 3 1 | 1 3 | 5 | | 0.288114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.030400 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.048855 |
|
||
| 5 6 3 2 | 3 2 1 1 | 13 20 | (-) 1113 | -0.031389 |
|
||
| 5 6 3 2 | 6 2 1 1 | 16 20 | (-) 1116 | -0.028955 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.030586 |
|
||
| 4 5 5 2 | 1 3 1 1 | 10 12 | (+) 1531 | -0.028956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198154
|
||
|
||
|
||
Printed all double excitations greater than 0.027114
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9810894089 26.6968008493
|
||
2 0.9888303854 26.9074435363
|
||
3 1.1336202410 30.8473759273
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.241853030436104
|
||
@@ 4 2 -108.234112053890456
|
||
@@ 4 3 -108.089322198267880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.3186 %
|
||
|
||
Double Excitation Contribution : 38.6814 %
|
||
|
||
||T1||/||T2|| : 1.2591
|
||
|
||
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 | | -0.550888 |
|
||
| 3 2 | 1 1 | 4 | | -0.550896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.313381 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.271493 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.313377 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.271489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.156612
|
||
|
||
Printed all double excitations greater than 0.124389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 62.7064 %
|
||
|
||
Double Excitation Contribution : 37.2936 %
|
||
|
||
||T1||/||T2|| : 1.2967
|
||
|
||
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 | | 0.557313 |
|
||
| 3 2 | 1 1 | 4 | | -0.557299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.288353 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.288354 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.288362 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.288361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.158375
|
||
|
||
Printed all double excitations greater than 0.122137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8474 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0001
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.682930 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.729169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9990
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9790537450 26.6414076167
|
||
2 0.9877527029 26.8781183043
|
||
3 1.1336201373 30.8473731051
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.243888694341052
|
||
@@ 4 2 -108.235189736367374
|
||
@@ 4 3 -108.089322301984140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5087 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4278 % / 10.0635 %
|
||
|
||
||T1||/||T2|| : 2.9209
|
||
|
||
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 | | 0.666427 |
|
||
| 3 2 | 1 1 | 4 | | 0.666417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.159968 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.135270 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.159971 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.135272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.189218
|
||
|
||
|
||
Printed all double excitations greater than 0.064780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.5614 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4374 % / 13.0012 %
|
||
|
||
||T1||/||T2|| : 2.5380
|
||
|
||
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 | | -0.654759 |
|
||
| 3 2 | 1 1 | 4 | | 0.654805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.194112 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.142212 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.194100 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.142202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.186077
|
||
|
||
|
||
Printed all double excitations greater than 0.073317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8474 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0005
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.624613 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.780075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9993
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2913238979 7.9273265144
|
||
2 0.4401834509 11.9780010041
|
||
3 0.6747817753 18.3617461468
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.931618541446909
|
||
@@ 5 2 -108.782758988459349
|
||
@@ 5 3 -108.548160663967877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7446 %
|
||
|
||
Double Excitation Contribution : 2.2554 %
|
||
|
||
||T1||/||T2|| : 6.5831
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | 0.696175 |
|
||
| 7 3 | 1 1 | 22 | | -0.696175 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.033730 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.036055 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.036055 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.033730 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.040355 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.040355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
Printed all single excitations greater than 0.197732
|
||
|
||
Printed all double excitations greater than 0.030036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2039 %
|
||
|
||
Double Excitation Contribution : 2.7961 %
|
||
|
||
||T1||/||T2|| : 5.8961
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | -0.506900 |
|
||
| 6 2 | 1 1 | 19 | | 0.582995 |
|
||
| 7 3 | 1 1 | 22 | | 0.582995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.035222 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.051035 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.051035 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.037543 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.037543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.197184
|
||
|
||
Printed all double excitations greater than 0.033443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3762 %
|
||
|
||
Double Excitation Contribution : 5.6238 %
|
||
|
||
||T1||/||T2|| : 4.0965
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.857734 |
|
||
| 6 2 | 1 1 | 19 | | 0.276959 |
|
||
| 7 3 | 1 1 | 22 | | 0.276959 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.062578 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.074686 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.104609 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.104609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.194295
|
||
|
||
Printed all double excitations greater than 0.047429
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1745143173 4.7487761390
|
||
2 0.2217634636 6.0344908120
|
||
3 0.5209487788 14.1757373728
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.048428121986220
|
||
@@ 5 2 -109.001178975704789
|
||
@@ 5 3 -108.701993660546762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5124 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1701 % / 0.3175 %
|
||
|
||
||T1||/||T2|| : 14.2857
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | 0.698312 |
|
||
| 7 3 | 1 1 | 22 | | 0.698312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.014473 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.014473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.199512
|
||
|
||
|
||
Printed all double excitations greater than 0.013966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4854 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1281 % / 0.3865 %
|
||
|
||
||T1||/||T2|| : 13.9045
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | -0.700448 |
|
||
| 7 3 | 1 1 | 22 | | 0.700448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.014749 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.014749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.199485
|
||
|
||
|
||
Printed all double excitations greater than 0.014347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1757 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6312 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4516 % / 0.9173 %
|
||
|
||
||T1||/||T2|| : 8.4885
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.973930 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.046554 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.046554 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.037362 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.037362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.198626
|
||
|
||
|
||
Printed all double excitations greater than 0.023399
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2558977266 6.9633313558
|
||
2 0.6076707532 16.5355623390
|
||
3 0.8415434030 22.8995608685
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.967044712759474
|
||
@@ 6 2 -108.615271686097202
|
||
@@ 6 3 -108.381399036311890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6957 %
|
||
|
||
Double Excitation Contribution : 5.3043 %
|
||
|
||
||T1||/||T2|| : 4.2252
|
||
|
||
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 | | 0.967488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.074218 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.127262 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.105068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.194623
|
||
|
||
Printed all double excitations greater than 0.046062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7982 %
|
||
|
||
Double Excitation Contribution : 2.2018 %
|
||
|
||
||T1||/||T2|| : 6.6646
|
||
|
||
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 | | 0.970634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.032214 |
|
||
| 1 1 5 2 | 4 4 1 1 | 28 10 | 334 | 0.036145 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.042575 |
|
||
| 5 4 1 3 | 2 1 3 1 | 14 12 | 388 | 0.030233 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.030171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.197786
|
||
|
||
Printed all double excitations greater than 0.029677
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.0079 %
|
||
|
||
Double Excitation Contribution : 14.9921 %
|
||
|
||
||T1||/||T2|| : 2.3812
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.898254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.269873 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.177011 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.097639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.184399
|
||
|
||
Printed all double excitations greater than 0.077439
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2146710068 5.8414952436
|
||
2 0.5528312231 15.0433028160
|
||
3 0.8142254344 22.1562011296
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.008271432557905
|
||
@@ 6 2 -108.670111216177901
|
||
@@ 6 3 -108.408717004891841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5942 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4442 % / 0.9615 %
|
||
|
||
||T1||/||T2|| : 8.3747
|
||
|
||
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 | | 0.986073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026658 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.040061 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.051554 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.040042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198589
|
||
|
||
|
||
Printed all double excitations greater than 0.023713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4302 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1262 % / 0.4437 %
|
||
|
||
||T1||/||T2|| : 13.2094
|
||
|
||
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 | | 0.966421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.018371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.199429
|
||
|
||
|
||
Printed all double excitations greater than 0.015098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6542 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3533 % / 1.9925 %
|
||
|
||
||T1||/||T2|| : 6.4521
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.960359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.031395 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.033495 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.085299 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.035036 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.047274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.197640
|
||
|
||
|
||
Printed all double excitations greater than 0.030632
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2558977266 6.9633313558
|
||
2 0.6076707532 16.5355623390
|
||
3 0.8415434030 22.8995608685
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.967044712759474
|
||
@@ 7 2 -108.615271686097202
|
||
@@ 7 3 -108.381399036311905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6957 %
|
||
|
||
Double Excitation Contribution : 5.3043 %
|
||
|
||
||T1||/||T2|| : 4.2252
|
||
|
||
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 | | 0.967488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.074218 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.127262 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.105068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.194623
|
||
|
||
Printed all double excitations greater than 0.046062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7982 %
|
||
|
||
Double Excitation Contribution : 2.2018 %
|
||
|
||
||T1||/||T2|| : 6.6646
|
||
|
||
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 | | 0.970634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.032214 |
|
||
| 5 1 1 3 | 3 5 3 1 | 15 12 | 389 | 0.036145 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.042575 |
|
||
| 1 1 5 3 | 5 3 1 1 | 29 10 | 335 | 0.030233 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.030171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.197786
|
||
|
||
Printed all double excitations greater than 0.029677
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.0079 %
|
||
|
||
Double Excitation Contribution : 14.9921 %
|
||
|
||
||T1||/||T2|| : 2.3812
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.898254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.269873 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.177011 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.097639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.184399
|
||
|
||
Printed all double excitations greater than 0.077439
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2146710068 5.8414952436
|
||
2 0.5528312231 15.0433028160
|
||
3 0.8142254344 22.1562011296
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.008271432557905
|
||
@@ 7 2 -108.670111216177901
|
||
@@ 7 3 -108.408717004891841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5942 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4442 % / 0.9615 %
|
||
|
||
||T1||/||T2|| : 8.3747
|
||
|
||
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 | | 0.986073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026658 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.040061 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.040042 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.051554 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198589
|
||
|
||
|
||
Printed all double excitations greater than 0.023713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4302 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1262 % / 0.4437 %
|
||
|
||
||T1||/||T2|| : 13.2094
|
||
|
||
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 | | 0.966421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.018371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.199429
|
||
|
||
|
||
Printed all double excitations greater than 0.015098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6542 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3533 % / 1.9925 %
|
||
|
||
||T1||/||T2|| : 6.4521
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.960359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.031395 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.033495 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.035036 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.085299 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.047274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.197640
|
||
|
||
|
||
Printed all double excitations greater than 0.030632
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2647467180 7.2041246619
|
||
2 0.2913235243 7.9273163502
|
||
3 1.1488541693 31.2619122015
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.958195721312393
|
||
@@ 8 2 -108.931618914974422
|
||
@@ 8 3 -108.074088270035205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2332 %
|
||
|
||
Double Excitation Contribution : 1.7668 %
|
||
|
||
||T1||/||T2|| : 7.4565
|
||
|
||
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 | | -0.697268 |
|
||
| 7 2 | 1 1 | 4 | | 0.697271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.030379 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.029063 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.029058 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.030384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
Printed all single excitations greater than 0.198225
|
||
|
||
Printed all double excitations greater than 0.026584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7446 %
|
||
|
||
Double Excitation Contribution : 2.2554 %
|
||
|
||
||T1||/||T2|| : 6.5832
|
||
|
||
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 | | 0.696158 |
|
||
| 7 2 | 1 1 | 4 | | 0.696192 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.032423 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.032418 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.040355 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.040350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.197732
|
||
|
||
Printed all double excitations greater than 0.030036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2619 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6607 %
|
||
|
||
Double Excitation Contribution : 8.3393 %
|
||
|
||
||T1||/||T2|| : 3.3153
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 8 | | 0.673728 |
|
||
| 7 2 | 2 1 | 5 | | 0.673730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.095342 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.111977 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.111978 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.095341 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.065597 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.065598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.191479
|
||
|
||
Printed all double excitations greater than 0.057756
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2217570628 6.0343166382
|
||
2 0.2599837413 7.0745174742
|
||
3 1.1398562095 31.0170652607
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.001185376475675
|
||
@@ 8 2 -108.962958697965576
|
||
@@ 8 3 -108.083086229819074
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4852 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1282 % / 0.3866 %
|
||
|
||
||T1||/||T2|| : 13.9013
|
||
|
||
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 | | 0.700445 |
|
||
| 7 2 | 1 1 | 4 | | 0.700450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.015634 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.015633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.199485
|
||
|
||
|
||
Printed all double excitations greater than 0.014350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3023 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1554 % / 0.5423 %
|
||
|
||
||T1||/||T2|| : 11.9301
|
||
|
||
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 | | 0.700976 |
|
||
| 7 2 | 1 1 | 4 | | -0.700974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.017546 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.017544 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.020016 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.020016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.199301
|
||
|
||
|
||
Printed all double excitations greater than 0.016706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9092 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3696 % / 1.7212 %
|
||
|
||
||T1||/||T2|| : 6.8431
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 8 | | 0.694856 |
|
||
| 7 2 | 2 1 | 5 | | 0.694880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | -0.042111 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | -0.050530 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.050530 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | -0.042110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.197898
|
||
|
||
|
||
Printed all double excitations greater than 0.028919
|
||
|
||
|
||
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 : -109.2229424393148349
|
||
Iter. 1: Coupled cluster CCSD energy : -109.1269075139613847
|
||
Iter. 2: Coupled cluster CCSD energy : -109.1586061042994089
|
||
Iter. 3: Coupled cluster CCSD energy : -109.1637599812384849
|
||
Iter. 4: Coupled cluster CCSD energy : -109.1676939722423754
|
||
Iter. 5: Coupled cluster CCSD energy : -109.1683819996043212
|
||
Iter. 6: Coupled cluster CCSD energy : -109.1685015265316565
|
||
Iter. 7: Coupled cluster CCSD energy : -109.1685385054378941
|
||
Iter. 8: Coupled cluster CCSD energy : -109.1685414806803607
|
||
Iter. 9: Coupled cluster CCSD energy : -109.1685401533343338
|
||
Iter. 10: Coupled cluster CCSD energy : -109.1685402997987069
|
||
Iter. 11: Coupled cluster CCSD energy : -109.1685399243617525
|
||
Iter. 12: Coupled cluster CCSD energy : -109.1685400681421072
|
||
Iter. 13: Coupled cluster CCSD energy : -109.1685400273439370
|
||
Iter. 14: Coupled cluster CCSD energy : -109.1685400377446342
|
||
Iter. 15: Coupled cluster CCSD energy : -109.1685400390316687
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.168540039032
|
||
Final 2-norm of the CC vector function: 2.40516522D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.7830412909
|
||
|
||
Total RSTAR energy: -109.2229424393
|
||
|
||
Total CCSD energy: -109.1685400390
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.4136564698 11.2561651293
|
||
2 0.4806519708 13.0792054500
|
||
3 0.5590986797 15.2138489856
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.754883569281546
|
||
@@ 1 2 -108.687888068185160
|
||
@@ 1 3 -108.609441359295701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5614 %
|
||
|
||
Double Excitation Contribution : 99.4386 %
|
||
|
||
||T1||/||T2|| : 0.0751
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.045137 |
|
||
| 3 3 | 1 1 | 18 | | 0.045138 |
|
||
| 5 5 | 1 2 | 26 | | -0.030378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.388460 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.388460 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.778982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.014985
|
||
|
||
Printed all double excitations greater than 0.199438
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.284432 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.568870 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.284431 |
|
||
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.284433 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.568872 |
|
||
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.284433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1239 %
|
||
|
||
Double Excitation Contribution : 99.8761 %
|
||
|
||
||T1||/||T2|| : 0.0352
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.023450 |
|
||
| 2 2 | 2 1 | 17 | | 0.007914 |
|
||
| 3 3 | 1 1 | 18 | | 0.023450 |
|
||
| 3 3 | 2 1 | 19 | | -0.007914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.691525 |
|
||
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.691524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.007039
|
||
|
||
Printed all double excitations greater than 0.199876
|
||
|
||
--------------------------
|
||
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 0.4125872657 11.2270706075
|
||
2 0.6103275273 16.6078568385
|
||
3 0.6146785789 16.7262549759
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.755952773315556
|
||
@@ 1 2 -108.558212511758541
|
||
@@ 1 3 -108.553861460136574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1262 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0471 % / 99.8268 %
|
||
|
||
||T1||/||T2|| : 0.0355
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.024393 |
|
||
| 3 3 | 1 1 | 18 | | 0.024393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.007104
|
||
|
||
|
||
Printed all double excitations greater than 0.199874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.6058 %
|
||
|
||
Double Excitation Contribution (+/-): 7.2444 % / 86.1498 %
|
||
|
||
||T1||/||T2|| : 0.2660
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.173484 |
|
||
| 2 2 | 2 1 | 17 | | -0.053614 |
|
||
| 3 3 | 1 1 | 18 | | -0.173484 |
|
||
| 3 3 | 2 1 | 19 | | 0.053614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.893586 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9298
|
||
|
||
|
||
Printed all single excitations greater than 0.051404
|
||
|
||
|
||
Printed all double excitations greater than 0.193281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.6850 %
|
||
|
||
Double Excitation Contribution (+/-): 83.2219 % / 10.0931 %
|
||
|
||
||T1||/||T2|| : 0.2677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.146842 |
|
||
| 3 3 | 1 1 | 18 | | 0.146842 |
|
||
| 5 5 | 1 2 | 26 | | 0.137407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.195424 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.195424 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.871061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9472
|
||
|
||
|
||
Printed all single excitations greater than 0.051711
|
||
|
||
|
||
Printed all double excitations greater than 0.193199
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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
|
||
2 6.48800821D-01 8.79621652D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 6.48800821D-01-8.79621652D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.44033131
|
||
2 0.64880082
|
||
3 0.64880082
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00879622
|
||
3 -0.00879622
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4350299345 11.8377666909
|
||
2 0.5703359415 15.5196304320
|
||
3 0.6089737000 16.5710173251
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.733510104518274
|
||
@@ 2 2 -108.598204097564064
|
||
@@ 2 3 -108.559566339009336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.9764 %
|
||
|
||
Double Excitation Contribution : 45.0236 %
|
||
|
||
||T1||/||T2|| : 1.1050
|
||
|
||
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 | | 0.734355 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.510153 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.184111 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.332441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.148292
|
||
|
||
Printed all double excitations greater than 0.134199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.6927 %
|
||
|
||
Double Excitation Contribution : 65.3073 %
|
||
|
||
||T1||/||T2|| : 0.7288
|
||
|
||
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 | | 0.584659 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.297774 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.365876 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.598040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.117801
|
||
|
||
Printed all double excitations greater than 0.161626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.2111 %
|
||
|
||
Double Excitation Contribution : 90.7889 %
|
||
|
||
||T1||/||T2|| : 0.3185
|
||
|
||
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 | | 0.296278 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.493224 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.212581 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.754990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.060700
|
||
|
||
Printed all double excitations greater than 0.190566
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3827361222 10.4147796734
|
||
2 0.4672216545 12.7137479517
|
||
3 0.5292007746 14.4002856009
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.785803916787984
|
||
@@ 2 2 -108.701318384537217
|
||
@@ 2 3 -108.639339264466017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8217 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1162 % / 4.0621 %
|
||
|
||
||T1||/||T2|| : 4.7889
|
||
|
||
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 | | 0.971354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 1 2 2 | 4 7 | (-) 844 | -0.044347 |
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.051852 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.128039 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.092914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.195777
|
||
|
||
|
||
Printed all double excitations greater than 0.040882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5798 %
|
||
|
||
Double Excitation Contribution (+/-): 13.7480 % / 84.6723 %
|
||
|
||
||T1||/||T2|| : 0.1267
|
||
|
||
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 | | -0.097665 |
|
||
| 2 1 | 2 3 | 6 | | 0.028601 |
|
||
| 6 5 | 1 2 | 16 | | -0.061485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.611726 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.362488 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.654387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.025138
|
||
|
||
|
||
Printed all double excitations greater than 0.198414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.5021 %
|
||
|
||
Double Excitation Contribution (+/-): 37.9261 % / 48.5717 %
|
||
|
||
||T1||/||T2|| : 0.3951
|
||
|
||
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 | | 0.363491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.604941 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.525085 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.426827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.073491
|
||
|
||
|
||
Printed all double excitations greater than 0.186008
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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
|
||
2 6.48799735D-01 8.79699164D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 6.48799735D-01-8.79699164D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.44033111
|
||
2 0.64879974
|
||
3 0.64879974
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00879699
|
||
3 -0.00879699
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4350299345 11.8377666904
|
||
2 0.5703359429 15.5196304704
|
||
3 0.6089736992 16.5710173037
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.733510104535398
|
||
@@ 3 2 -108.598204096152998
|
||
@@ 3 3 -108.559566339796035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.9764 %
|
||
|
||
Double Excitation Contribution : 45.0236 %
|
||
|
||
||T1||/||T2|| : 1.1050
|
||
|
||
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 | | 0.734355 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.184110 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.510154 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.332441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.148292
|
||
|
||
Printed all double excitations greater than 0.134199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.6927 %
|
||
|
||
Double Excitation Contribution : 65.3073 %
|
||
|
||
||T1||/||T2|| : 0.7288
|
||
|
||
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 | | 0.584659 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.297794 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.598021 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.365896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.117801
|
||
|
||
Printed all double excitations greater than 0.161626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.2111 %
|
||
|
||
Double Excitation Contribution : 90.7889 %
|
||
|
||
||T1||/||T2|| : 0.3185
|
||
|
||
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 | | -0.296278 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.212539 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.493182 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.755032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.060700
|
||
|
||
Printed all double excitations greater than 0.190566
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3827361264 10.4147797864
|
||
2 0.4672216473 12.7137477567
|
||
3 0.5292008134 14.4002866575
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.785803912637263
|
||
@@ 3 2 -108.701318391702415
|
||
@@ 3 3 -108.639339225638068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8217 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1162 % / 4.0621 %
|
||
|
||
||T1||/||T2|| : 4.7889
|
||
|
||
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 | | 0.971354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 1 1 2 | 1 7 | (-) 841 | -0.044347 |
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.128038 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.051853 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.092915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.195777
|
||
|
||
|
||
Printed all double excitations greater than 0.040882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5798 %
|
||
|
||
Double Excitation Contribution (+/-): 13.7480 % / 84.6721 %
|
||
|
||
||T1||/||T2|| : 0.1267
|
||
|
||
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 | | -0.097666 |
|
||
| 3 1 | 2 3 | 6 | | 0.028600 |
|
||
| 7 5 | 1 2 | 16 | | -0.061490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.611856 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.362488 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.654256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.025138
|
||
|
||
|
||
Printed all double excitations greater than 0.198414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.5023 %
|
||
|
||
Double Excitation Contribution (+/-): 37.9261 % / 48.5716 %
|
||
|
||
||T1||/||T2|| : 0.3951
|
||
|
||
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 | | 0.363493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.524658 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.604940 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.427253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.073491
|
||
|
||
|
||
Printed all double excitations greater than 0.186008
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4806518795 13.0792029642
|
||
2 0.5590987043 15.2138496551
|
||
3 0.5724614702 15.5774690104
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.687888159534154
|
||
@@ 4 2 -108.609441334692889
|
||
@@ 4 3 -108.596078568852704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.494349 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.494349 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.494349 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.494349 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0629 %
|
||
|
||
Double Excitation Contribution : 99.9371 %
|
||
|
||
||T1||/||T2|| : 0.0251
|
||
|
||
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 | | -0.016716 |
|
||
| 2 3 | 2 1 | 7 | | 0.005643 |
|
||
| 3 2 | 1 1 | 4 | | -0.016716 |
|
||
| 3 2 | 2 1 | 5 | | 0.005643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.520991 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.464992 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.520991 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.464991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
Printed all single excitations greater than 0.005018
|
||
|
||
Printed all double excitations greater than 0.199937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4588 %
|
||
|
||
Double Excitation Contribution : 97.5412 %
|
||
|
||
||T1||/||T2|| : 0.1588
|
||
|
||
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 | | 0.105180 |
|
||
| 2 3 | 2 1 | 7 | | -0.034534 |
|
||
| 3 2 | 1 1 | 4 | | 0.105180 |
|
||
| 3 2 | 2 1 | 5 | | -0.034534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.267851 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.436716 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.478616 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.436716 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.478617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.031361
|
||
|
||
Printed all double excitations greater than 0.197526
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4125872561 11.2270703466
|
||
2 0.4719961887 12.8436696355
|
||
3 0.5796649074 15.7734845074
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.755952782904615
|
||
@@ 4 2 -108.696543850361365
|
||
@@ 4 3 -108.588875131664167
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1262 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0471 % / 99.8267 %
|
||
|
||
||T1||/||T2|| : 0.0355
|
||
|
||
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 | | 0.024393 |
|
||
| 3 2 | 1 1 | 4 | | 0.024395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.495937 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.488315 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.495937 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.488315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.007104
|
||
|
||
|
||
Printed all double excitations greater than 0.199874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4521 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1151 % / 99.4328 %
|
||
|
||
||T1||/||T2|| : 0.0674
|
||
|
||
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 | | -0.045924 |
|
||
| 3 2 | 1 1 | 4 | | 0.045922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.501297 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.480288 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.501296 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.480287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.013448
|
||
|
||
|
||
Printed all double excitations greater than 0.199547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2372 %
|
||
|
||
Double Excitation Contribution (+/-): 2.2522 % / 95.5105 %
|
||
|
||
||T1||/||T2|| : 0.1513
|
||
|
||
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 | | -0.099637 |
|
||
| 2 3 | 2 1 | 7 | | 0.035477 |
|
||
| 3 2 | 1 1 | 4 | | 0.099637 |
|
||
| 3 2 | 2 1 | 5 | | -0.035479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.788108 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.260738 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.252116 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.260746 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.252123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
|
||
Printed all single excitations greater than 0.029915
|
||
|
||
|
||
Printed all double excitations greater than 0.197750
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2550352098 6.9398610810
|
||
2 0.4303915839 11.7115507505
|
||
3 0.7002695767 19.0553045016
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.913504829229709
|
||
@@ 5 2 -108.738148455120381
|
||
@@ 5 3 -108.468270462350276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2329 %
|
||
|
||
Double Excitation Contribution : 3.7671 %
|
||
|
||
||T1||/||T2|| : 5.0543
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | 0.690200 |
|
||
| 7 3 | 1 1 | 22 | | -0.690200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.060407 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.040312 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.040312 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.060407 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.057321 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.050369 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.057321 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.050369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.196197
|
||
|
||
Printed all double excitations greater than 0.038818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5080 %
|
||
|
||
Double Excitation Contribution : 3.4920 %
|
||
|
||
||T1||/||T2|| : 5.2571
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | -0.548006 |
|
||
| 6 2 | 1 1 | 19 | | 0.558014 |
|
||
| 7 3 | 1 1 | 22 | | 0.558014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.040735 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.045688 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.045688 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.054016 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.054016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.196477
|
||
|
||
Printed all double excitations greater than 0.037374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7431 %
|
||
|
||
Double Excitation Contribution : 7.2569 %
|
||
|
||
||T1||/||T2|| : 3.5749
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.806213 |
|
||
| 6 2 | 1 1 | 19 | | 0.314065 |
|
||
| 7 3 | 1 1 | 22 | | 0.314065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.058146 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.067684 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.093956 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.093956 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.074994 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.074178 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.074994 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.074178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9461
|
||
|
||
Printed all single excitations greater than 0.192606
|
||
|
||
Printed all double excitations greater than 0.053877
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1214173692 3.3039346843
|
||
2 0.1834034346 4.9906613235
|
||
3 0.5026415957 13.6775735805
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.047122669786731
|
||
@@ 5 2 -108.985136604461147
|
||
@@ 5 3 -108.665898443332594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5034 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1417 % / 0.3549 %
|
||
|
||
||T1||/||T2|| : 14.1545
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | 0.697963 |
|
||
| 7 3 | 1 1 | 22 | | 0.697963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014623 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.014623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.199503
|
||
|
||
|
||
Printed all double excitations greater than 0.014095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4390 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0775 % / 0.4835 %
|
||
|
||
||T1||/||T2|| : 13.3140
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | -0.700105 |
|
||
| 7 3 | 1 1 | 22 | | 0.700105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.018022 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.018022 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.015299 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.199438
|
||
|
||
|
||
Printed all double excitations greater than 0.014980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6776 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5336 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2046 % / 1.2619 %
|
||
|
||
||T1||/||T2|| : 8.1971
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.968501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.042231 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.042231 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.035486 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.035486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
|
||
Printed all single excitations greater than 0.198528
|
||
|
||
|
||
Printed all double excitations greater than 0.024219
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2440686911 6.6414469281
|
||
2 0.5675421713 15.4436080786
|
||
3 0.7058921588 19.2083027435
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.924471347897210
|
||
@@ 6 2 -108.600997867731948
|
||
@@ 6 3 -108.462647880246280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3055 %
|
||
|
||
Double Excitation Contribution : 5.6945 %
|
||
|
||
||T1||/||T2|| : 4.0695
|
||
|
||
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 | | 0.965351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.066354 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.144007 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.085078 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.056889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.194222
|
||
|
||
Printed all double excitations greater than 0.047726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1544 %
|
||
|
||
Double Excitation Contribution : 4.8456 %
|
||
|
||
||T1||/||T2|| : 4.4314
|
||
|
||
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 | | 0.950607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.111548 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.066436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.195094
|
||
|
||
Printed all double excitations greater than 0.044025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 46.2266 %
|
||
|
||
Double Excitation Contribution : 53.7734 %
|
||
|
||
||T1||/||T2|| : 0.9272
|
||
|
||
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 | | -0.154728 |
|
||
| 6 1 | 1 2 | 4 | | 0.640652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.541049 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.187258 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.401247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
Printed all single excitations greater than 0.135980
|
||
|
||
Printed all double excitations greater than 0.146661
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1971916175 5.3658568671
|
||
2 0.5134336712 13.9712408928
|
||
3 0.6904370118 18.7877468019
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.971348421520872
|
||
@@ 6 2 -108.655106367853875
|
||
@@ 6 3 -108.478103027194436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7972 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2012 % / 1.0016 %
|
||
|
||
||T1||/||T2|| : 9.0631
|
||
|
||
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 | | 0.986750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.023499 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.033267 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.050923 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.024430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.198794
|
||
|
||
|
||
Printed all double excitations greater than 0.021934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0362 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1030 % / 0.8608 %
|
||
|
||
||T1||/||T2|| : 10.1371
|
||
|
||
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 | | 0.963498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.039263 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.020738 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.033020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.199034
|
||
|
||
|
||
Printed all double excitations greater than 0.019634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7877 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.1670 %
|
||
|
||
Double Excitation Contribution (+/-): 6.6816 % / 50.1513 %
|
||
|
||
||T1||/||T2|| : 0.8715
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.639134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.396047 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.249063 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.546567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
|
||
Printed all single excitations greater than 0.131403
|
||
|
||
|
||
Printed all double excitations greater than 0.150775
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2440686911 6.6414469281
|
||
2 0.5675421713 15.4436080786
|
||
3 0.7058921588 19.2083027435
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.924471347897210
|
||
@@ 7 2 -108.600997867731948
|
||
@@ 7 3 -108.462647880246280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3055 %
|
||
|
||
Double Excitation Contribution : 5.6945 %
|
||
|
||
||T1||/||T2|| : 4.0695
|
||
|
||
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 | | 0.965351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.066354 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.144007 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.085078 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.056889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.194222
|
||
|
||
Printed all double excitations greater than 0.047726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1544 %
|
||
|
||
Double Excitation Contribution : 4.8456 %
|
||
|
||
||T1||/||T2|| : 4.4314
|
||
|
||
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 | | 0.950607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.111548 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.066436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.195094
|
||
|
||
Printed all double excitations greater than 0.044025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 46.2266 %
|
||
|
||
Double Excitation Contribution : 53.7734 %
|
||
|
||
||T1||/||T2|| : 0.9272
|
||
|
||
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 | | -0.154728 |
|
||
| 7 1 | 1 2 | 4 | | 0.640652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.541049 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.187258 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.401247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
Printed all single excitations greater than 0.135980
|
||
|
||
Printed all double excitations greater than 0.146661
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1971916175 5.3658568671
|
||
2 0.5134336712 13.9712408928
|
||
3 0.6904370118 18.7877468019
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.971348421520887
|
||
@@ 7 2 -108.655106367853875
|
||
@@ 7 3 -108.478103027194436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7972 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2012 % / 1.0016 %
|
||
|
||
||T1||/||T2|| : 9.0631
|
||
|
||
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 | | 0.986750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.023499 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.033267 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.024430 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.050923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.198794
|
||
|
||
|
||
Printed all double excitations greater than 0.021934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0362 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1030 % / 0.8608 %
|
||
|
||
||T1||/||T2|| : 10.1371
|
||
|
||
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 | | 0.963498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.039263 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.020738 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.033020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.199034
|
||
|
||
|
||
Printed all double excitations greater than 0.019634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7877 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.1670 %
|
||
|
||
Double Excitation Contribution (+/-): 6.6816 % / 50.1513 %
|
||
|
||
||T1||/||T2|| : 0.8715
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.639134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.396047 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.249063 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.546567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
|
||
Printed all single excitations greater than 0.131403
|
||
|
||
|
||
Printed all double excitations greater than 0.150775
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2345824465 6.3833130814
|
||
2 0.2550353695 6.9398654267
|
||
3 0.9390542637 25.5529663631
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.933957592504711
|
||
@@ 8 2 -108.913504669529516
|
||
@@ 8 3 -108.229485775348607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6103 %
|
||
|
||
Double Excitation Contribution : 2.3897 %
|
||
|
||
||T1||/||T2|| : 6.3911
|
||
|
||
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 | | -0.694699 |
|
||
| 7 2 | 1 1 | 4 | | 0.694699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.031952 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.031953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.197596
|
||
|
||
Printed all double excitations greater than 0.030917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2328 %
|
||
|
||
Double Excitation Contribution : 3.7672 %
|
||
|
||
||T1||/||T2|| : 5.0542
|
||
|
||
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 | | 0.690202 |
|
||
| 7 2 | 1 1 | 4 | | 0.690199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.057318 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.050391 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.057318 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.050390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.196197
|
||
|
||
Printed all double excitations greater than 0.038818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0822 %
|
||
|
||
Double Excitation Contribution : 99.9178 %
|
||
|
||
||T1||/||T2|| : 0.0287
|
||
|
||
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 | | -0.014668 |
|
||
| 6 3 | 2 1 | 8 | | 0.013797 |
|
||
| 7 2 | 1 1 | 4 | | 0.014668 |
|
||
| 7 2 | 2 1 | 5 | | -0.013794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.682223 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.682220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.005735
|
||
|
||
Printed all double excitations greater than 0.199918
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1834035228 4.9906637233
|
||
2 0.2197734239 5.9803390776
|
||
3 0.7515812449 20.4515660202
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.985136516270288
|
||
@@ 8 2 -108.948766615105924
|
||
@@ 8 3 -108.416958794125208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4390 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0775 % / 0.4835 %
|
||
|
||
||T1||/||T2|| : 13.3140
|
||
|
||
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 | | 0.700103 |
|
||
| 7 2 | 1 1 | 4 | | 0.700106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015294 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
|
||
Printed all single excitations greater than 0.199438
|
||
|
||
|
||
Printed all double excitations greater than 0.014980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0412 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0956 % / 0.8632 %
|
||
|
||
||T1||/||T2|| : 10.1636
|
||
|
||
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 | | 0.699692 |
|
||
| 7 2 | 1 1 | 4 | | -0.699692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.028653 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.025025 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.028653 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.025025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.199039
|
||
|
||
|
||
Printed all double excitations greater than 0.019584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4285 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3413 % / 98.2302 %
|
||
|
||
||T1||/||T2|| : 0.1204
|
||
|
||
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 | | 0.050223 |
|
||
| 8 1 | 1 3 | 3 | | -0.107510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.690371 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.690377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.023904
|
||
|
||
|
||
Printed all double excitations greater than 0.198566
|
||
|
||
|
||
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 : -109.1685400390316687
|
||
Iter. 1: Coupled cluster CC3 energy : -109.2001304299240019
|
||
Iter. 2: Coupled cluster CC3 energy : -109.1930527779060043
|
||
Iter. 3: Coupled cluster CC3 energy : -109.1942105135295549
|
||
Iter. 4: Coupled cluster CC3 energy : -109.1944557067312331
|
||
Iter. 5: Coupled cluster CC3 energy : -109.1945729657170006
|
||
Iter. 6: Coupled cluster CC3 energy : -109.1946233765140732
|
||
Iter. 7: Coupled cluster CC3 energy : -109.1946395444478810
|
||
Iter. 8: Coupled cluster CC3 energy : -109.1946405631612720
|
||
Iter. 9: Coupled cluster CC3 energy : -109.1946407504641314
|
||
Iter. 10: Coupled cluster CC3 energy : -109.1946407228664953
|
||
Iter. 11: Coupled cluster CC3 energy : -109.1946408007235618
|
||
Iter. 12: Coupled cluster CC3 energy : -109.1946408106234259
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.194640810623
|
||
Final 2-norm of the CC vector function: 1.53821493D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.7830412909
|
||
|
||
Total RSTAR energy: -109.1685400390
|
||
|
||
Total CC3 energy: -109.1946408106
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.559099
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3495087151 9.5106159317
|
||
2 0.4257590896 11.5854941684
|
||
3 0.4863238186 13.2335442773
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.845132095507907
|
||
@@ 1 2 -108.768881721009237
|
||
@@ 1 3 -108.708316992063956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4059 %
|
||
|
||
Double Excitation Contribution : 99.5941 %
|
||
|
||
||T1||/||T2|| : 0.0638
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.039852 |
|
||
| 2 2 | 2 1 | 17 | | -0.013532 |
|
||
| 3 3 | 1 1 | 18 | | 0.039852 |
|
||
| 3 3 | 2 1 | 19 | | -0.013532 |
|
||
| 5 5 | 1 2 | 26 | | -0.017882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.385734 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.385734 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.781163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9548
|
||
|
||
Printed all single excitations greater than 0.012743
|
||
|
||
Printed all double excitations greater than 0.199594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.284429 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.568860 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.284429 |
|
||
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.284431 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.568861 |
|
||
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.284431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0800 %
|
||
|
||
Double Excitation Contribution : 99.9200 %
|
||
|
||
||T1||/||T2|| : 0.0283
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 3 | 13 | | -0.015115 |
|
||
| 2 2 | 1 1 | 16 | | 0.015480 |
|
||
| 2 2 | 2 1 | 17 | | -0.006600 |
|
||
| 3 3 | 1 1 | 18 | | -0.015480 |
|
||
| 3 3 | 2 1 | 19 | | 0.006600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.271573 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.271573 |
|
||
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.610279 |
|
||
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.610279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9451
|
||
|
||
Printed all single excitations greater than 0.005657
|
||
|
||
Printed all double excitations greater than 0.199920
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.486324
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.351328 9.560128
|
||
2 0.427372 11.629385
|
||
3 0.488917 13.304096
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.488917
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.351267 9.558463
|
||
2 0.427316 11.627858
|
||
3 0.488829 13.301721
|
||
|
||
Converged root to diff. 0.000087 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.705811534733442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4103 %
|
||
|
||
Double Excitation Contribution : 99.5897 %
|
||
|
||
||T1||/||T2|| : 0.0642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.040024 |
|
||
| 2 2 | 2 1 | 17 | | -0.013573 |
|
||
| 3 3 | 1 1 | 18 | | 0.040024 |
|
||
| 3 3 | 2 1 | 19 | | -0.013573 |
|
||
| 5 5 | 1 2 | 26 | | -0.018284 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.385786 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.385786 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.781071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9548
|
||
|
||
Printed all single excitations greater than 0.012811
|
||
|
||
Printed all double excitations greater than 0.199589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.284431 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.568855 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.284431 |
|
||
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.284430 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.568849 |
|
||
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.284430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0736 %
|
||
|
||
Double Excitation Contribution : 99.9264 %
|
||
|
||
||T1||/||T2|| : 0.0271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 3 | 13 | | -0.014408 |
|
||
| 2 2 | 1 1 | 16 | | 0.014887 |
|
||
| 2 2 | 2 1 | 17 | | -0.006283 |
|
||
| 3 3 | 1 1 | 18 | | -0.014887 |
|
||
| 3 3 | 2 1 | 19 | | 0.006283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.257987 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.257987 |
|
||
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.617672 |
|
||
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.617672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9470
|
||
|
||
Printed all single excitations greater than 0.005424
|
||
|
||
Printed all double excitations greater than 0.199926
|
||
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= 0.427316
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.352743 9.598627
|
||
2 0.428627 11.663538
|
||
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= 0.428627
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.352713 9.597816
|
||
2 0.428600 11.662793
|
||
|
||
Converged root to diff. 0.000027 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.766041031989161
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4136 %
|
||
|
||
Double Excitation Contribution : 99.5864 %
|
||
|
||
||T1||/||T2|| : 0.0644
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.040155 |
|
||
| 2 2 | 2 1 | 17 | | -0.013605 |
|
||
| 3 3 | 1 1 | 18 | | 0.040155 |
|
||
| 3 3 | 2 1 | 19 | | -0.013605 |
|
||
| 5 5 | 1 2 | 26 | | -0.018577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.385816 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.385816 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.781007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9548
|
||
|
||
Printed all single excitations greater than 0.012862
|
||
|
||
Printed all double excitations greater than 0.199586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.284429 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.568852 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.284429 |
|
||
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.284428 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.568847 |
|
||
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.284428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.352713
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.354460 9.645353
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.354460
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.354422 9.644320
|
||
|
||
Converged root to diff. 0.000038 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.840218565573224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4176 %
|
||
|
||
Double Excitation Contribution : 99.5824 %
|
||
|
||
||T1||/||T2|| : 0.0648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.040314 |
|
||
| 2 2 | 2 1 | 17 | | -0.013644 |
|
||
| 3 3 | 1 1 | 18 | | 0.040314 |
|
||
| 3 3 | 2 1 | 19 | | -0.013644 |
|
||
| 5 5 | 1 2 | 26 | | -0.018932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.385869 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.385869 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.780916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9548
|
||
|
||
Printed all single excitations greater than 0.012924
|
||
|
||
Printed all double excitations greater than 0.199582
|
||
|
||
--------------------------
|
||
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= 0.614679
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3507563475 9.5445657354
|
||
2 0.5331284601 14.5071633603
|
||
3 0.5339868917 14.5305224742
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.843884463141563
|
||
@@ 1 2 -108.661512350551376
|
||
@@ 1 3 -108.660653918885174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1136 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0463 % / 99.8401 %
|
||
|
||
||T1||/||T2|| : 0.0337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.023197 |
|
||
| 3 3 | 1 1 | 18 | | 0.023197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.006741
|
||
|
||
|
||
Printed all double excitations greater than 0.199886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6062 %
|
||
|
||
Double Excitation Contribution (+/-): 86.5318 % / 10.8620 %
|
||
|
||
||T1||/||T2|| : 0.1636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.078120 |
|
||
| 2 2 | 2 1 | 17 | | -0.032700 |
|
||
| 3 3 | 1 1 | 18 | | 0.078120 |
|
||
| 3 3 | 2 1 | 19 | | -0.032700 |
|
||
| 5 5 | 1 2 | 26 | | 0.104714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.204454 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.204454 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.885734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9452
|
||
|
||
|
||
Printed all single excitations greater than 0.032287
|
||
|
||
|
||
Printed all double excitations greater than 0.197377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.9178 %
|
||
|
||
Double Excitation Contribution (+/-): 7.7705 % / 89.3117 %
|
||
|
||
||T1||/||T2|| : 0.1734
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.112313 |
|
||
| 2 2 | 2 1 | 17 | | -0.044044 |
|
||
| 3 3 | 1 1 | 18 | | -0.112313 |
|
||
| 3 3 | 2 1 | 19 | | 0.044044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.909660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9255
|
||
|
||
|
||
Printed all single excitations greater than 0.034163
|
||
|
||
|
||
Printed all double excitations greater than 0.197061
|
||
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= 0.533987
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.352774 9.599459
|
||
2 0.535920 14.583138
|
||
3 0.536584 14.601206
|
||
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= 0.536584
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.352710 9.597730
|
||
2 0.535833 14.580770
|
||
3 0.536504 14.599011
|
||
|
||
Converged root to diff. 0.000081 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.658136996455383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1140 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0463 % / 99.8397 %
|
||
|
||
||T1||/||T2|| : 0.0338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.023239 |
|
||
| 3 3 | 1 1 | 18 | | 0.023239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.006752
|
||
|
||
|
||
Printed all double excitations greater than 0.199886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5808 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6907 %
|
||
|
||
Double Excitation Contribution (+/-): 86.4637 % / 10.8455 %
|
||
|
||
||T1||/||T2|| : 0.1663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.080307 |
|
||
| 2 2 | 2 1 | 17 | | -0.032957 |
|
||
| 3 3 | 1 1 | 18 | | 0.080307 |
|
||
| 3 3 | 2 1 | 19 | | -0.032957 |
|
||
| 5 5 | 1 2 | 26 | | 0.105228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.204285 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.204285 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.885430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9453
|
||
|
||
|
||
Printed all single excitations greater than 0.032807
|
||
|
||
|
||
Printed all double excitations greater than 0.197291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0163 %
|
||
|
||
Double Excitation Contribution (+/-): 7.7531 % / 89.2306 %
|
||
|
||
||T1||/||T2|| : 0.1764
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.114379 |
|
||
| 2 2 | 2 1 | 17 | | -0.044311 |
|
||
| 3 3 | 1 1 | 18 | | -0.114379 |
|
||
| 3 3 | 2 1 | 19 | | 0.044311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.909276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9257
|
||
|
||
|
||
Printed all single excitations greater than 0.034735
|
||
|
||
|
||
Printed all double excitations greater than 0.196961
|
||
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= 0.535833
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.352728 9.598230
|
||
2 0.535857 14.581408
|
||
|
||
Converged root to diff. -0.000023 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.658783893805932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1140 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0463 % / 99.8397 %
|
||
|
||
||T1||/||T2|| : 0.0338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.023239 |
|
||
| 3 3 | 1 1 | 18 | | 0.023239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.006752
|
||
|
||
|
||
Printed all double excitations greater than 0.199886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6907 %
|
||
|
||
Double Excitation Contribution (+/-): 86.4637 % / 10.8455 %
|
||
|
||
||T1||/||T2|| : 0.1663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.080307 |
|
||
| 2 2 | 2 1 | 17 | | -0.032957 |
|
||
| 3 3 | 1 1 | 18 | | 0.080307 |
|
||
| 3 3 | 2 1 | 19 | | -0.032957 |
|
||
| 5 5 | 1 2 | 26 | | 0.105228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.204285 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.204285 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.885430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9453
|
||
|
||
|
||
Printed all single excitations greater than 0.032807
|
||
|
||
|
||
Printed all double excitations greater than 0.197291
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.352728
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.356944 9.712946
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.356944
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.356852 9.710441
|
||
|
||
Converged root to diff. 0.000092 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.837788671760364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1149 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0463 % / 99.8388 %
|
||
|
||
||T1||/||T2|| : 0.0339
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.023332 |
|
||
| 3 3 | 1 1 | 18 | | 0.023332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.006779
|
||
|
||
|
||
Printed all double excitations greater than 0.199885
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.608974
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3824961806 10.4082505283
|
||
2 0.4673374721 12.7168995084
|
||
3 0.5062766367 13.7764880771
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.812144630052941
|
||
@@ 2 2 -108.727303338546875
|
||
@@ 2 3 -108.688364173948500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.9929 %
|
||
|
||
Double Excitation Contribution : 73.0071 %
|
||
|
||
||T1||/||T2|| : 0.6081
|
||
|
||
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 | | 0.512699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.637323 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.216419 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.483203 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.103909
|
||
|
||
Printed all double excitations greater than 0.170888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0305 %
|
||
|
||
Double Excitation Contribution : 99.9695 %
|
||
|
||
||T1||/||T2|| : 0.0175
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 9 | | 0.012359 |
|
||
| 4 3 | 1 1 | 12 | | 0.012359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493637 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493632 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.493634 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.493635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.003496
|
||
|
||
Printed all double excitations greater than 0.199969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.0701 %
|
||
|
||
Double Excitation Contribution : 76.9299 %
|
||
|
||
||T1||/||T2|| : 0.5476
|
||
|
||
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 | | 0.475834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.207259 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.702413 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.426693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.096063
|
||
|
||
Printed all double excitations greater than 0.175419
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.506277
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.385544 10.491182
|
||
2 0.471037 12.817569
|
||
3 0.509346 13.860017
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.509346
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.385460 10.488904
|
||
2 0.470930 12.814668
|
||
3 0.509252 13.857453
|
||
|
||
Converged root to diff. 0.000094 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.685388773209127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.9974 %
|
||
|
||
Double Excitation Contribution : 72.0026 %
|
||
|
||
||T1||/||T2|| : 0.6236
|
||
|
||
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 | | 0.522284 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.633462 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.215338 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.478436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.105825
|
||
|
||
Printed all double excitations greater than 0.169709
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0309 %
|
||
|
||
Double Excitation Contribution : 99.9691 %
|
||
|
||
||T1||/||T2|| : 0.0176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 9 | | 0.012423 |
|
||
| 4 3 | 1 1 | 12 | | 0.012423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493566 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493566 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.493566 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.493566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.003514
|
||
|
||
Printed all double excitations greater than 0.199969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.9758 %
|
||
|
||
Double Excitation Contribution : 75.0242 %
|
||
|
||
||T1||/||T2|| : 0.5770
|
||
|
||
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 | | 0.495305 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.183974 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.687484 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.437502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.099952
|
||
|
||
Printed all double excitations greater than 0.173233
|
||
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= 0.470930
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.386525 10.517884
|
||
2 0.472243 12.850391
|
||
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= 0.472243
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.386490 10.516932
|
||
2 0.472199 12.849184
|
||
|
||
Converged root to diff. 0.000044 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.722441963113639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.3573 %
|
||
|
||
Double Excitation Contribution : 71.6427 %
|
||
|
||
||T1||/||T2|| : 0.6291
|
||
|
||
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 | | 0.525676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.632044 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.214944 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.476737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.106503
|
||
|
||
Printed all double excitations greater than 0.169284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0310 %
|
||
|
||
Double Excitation Contribution : 99.9690 %
|
||
|
||
||T1||/||T2|| : 0.0176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 9 | | 0.012445 |
|
||
| 4 3 | 1 1 | 12 | | 0.012445 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493544 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493544 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.493544 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.493544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
Printed all single excitations greater than 0.003520
|
||
|
||
Printed all double excitations greater than 0.199969
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.386490
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.388744 10.578251
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.388744
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.388689 10.576752
|
||
|
||
Converged root to diff. 0.000055 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.805952305191610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.1307 %
|
||
|
||
Double Excitation Contribution : 70.8693 %
|
||
|
||
||T1||/||T2|| : 0.6411
|
||
|
||
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 | | 0.532891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.629057 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.214124 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.472986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.107946
|
||
|
||
Printed all double excitations greater than 0.168368
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.529201
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3667779359 9.9805353336
|
||
2 0.3842468467 10.4558885780
|
||
3 0.4442840586 12.0895842171
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.827862874719941
|
||
@@ 2 2 -108.810393963885645
|
||
@@ 2 3 -108.750356752015946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.2822 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1671 % / 18.5506 %
|
||
|
||
||T1||/||T2|| : 2.0839
|
||
|
||
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 | | 0.894446 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.220213 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.333625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.180313
|
||
|
||
|
||
Printed all double excitations greater than 0.086528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.9792 %
|
||
|
||
Double Excitation Contribution (+/-): 18.4154 % / 66.6054 %
|
||
|
||
||T1||/||T2|| : 0.4197
|
||
|
||
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 | | -0.374266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.596830 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.421277 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.216722 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.479348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.077406
|
||
|
||
|
||
Printed all double excitations greater than 0.184413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 51.8570 %
|
||
|
||
Double Excitation Contribution (+/-): 22.8242 % / 25.3188 %
|
||
|
||
||T1||/||T2|| : 1.0379
|
||
|
||
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 | | 0.714229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.470910 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.314032 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.356142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.144024
|
||
|
||
|
||
Printed all double excitations greater than 0.138770
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.444284
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.368229 10.020022
|
||
2 0.387138 10.534559
|
||
3 0.446982 12.162992
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.446982
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.368194 10.019077
|
||
2 0.387052 10.532214
|
||
3 0.446898 12.160721
|
||
|
||
Converged root to diff. 0.000083 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.747742515381262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.8609 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1511 % / 16.9880 %
|
||
|
||
||T1||/||T2|| : 2.1988
|
||
|
||
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 | | 0.903143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.217855 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.315047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.182056
|
||
|
||
|
||
Printed all double excitations greater than 0.082799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.0183 %
|
||
|
||
Double Excitation Contribution (+/-): 18.1247 % / 68.8569 %
|
||
|
||
||T1||/||T2|| : 0.3869
|
||
|
||
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 | | -0.077133 |
|
||
| 6 5 | 1 2 | 16 | | -0.347079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.602541 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.417850 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.202302 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.500552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.072162
|
||
|
||
|
||
Printed all double excitations greater than 0.186528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 49.6134 %
|
||
|
||
Double Excitation Contribution (+/-): 23.7525 % / 26.6341 %
|
||
|
||
||T1||/||T2|| : 0.9923
|
||
|
||
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 | | 0.698605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.480382 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.328183 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.363029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.140874
|
||
|
||
|
||
Printed all double excitations greater than 0.141967
|
||
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= 0.387052
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369114 10.044109
|
||
2 0.388986 10.584853
|
||
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= 0.388986
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369104 10.043820
|
||
2 0.388930 10.583316
|
||
|
||
Converged root to diff. 0.000056 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.805711095712027
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.8173 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1441 % / 16.0385 %
|
||
|
||
||T1||/||T2|| : 2.2758
|
||
|
||
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 | | 0.908370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.215885 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.303260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.183104
|
||
|
||
|
||
Printed all double excitations greater than 0.080455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.8660 %
|
||
|
||
Double Excitation Contribution (+/-): 17.9063 % / 70.2277 %
|
||
|
||
||T1||/||T2|| : 0.3669
|
||
|
||
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 | | -0.078244 |
|
||
| 6 5 | 1 2 | 16 | | -0.330048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.605684 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.415264 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.193118 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.513350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.068894
|
||
|
||
|
||
Printed all double excitations greater than 0.187759
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.369104
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369378 10.051286
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.369378
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369377 10.051253
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.825264038812350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.1081 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1417 % / 15.7502 %
|
||
|
||
||T1||/||T2|| : 2.3005
|
||
|
||
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 | | 0.909954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.215403 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.299512 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.183421
|
||
|
||
|
||
Printed all double excitations greater than 0.079729
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.608974
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3824961373 10.4082493507
|
||
2 0.5062765242 13.7764850172
|
||
3 0.5355877514 14.5740840814
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.812144673329954
|
||
@@ 3 2 -108.688364286398283
|
||
@@ 3 3 -108.659053059227944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.9929 %
|
||
|
||
Double Excitation Contribution : 73.0071 %
|
||
|
||
||T1||/||T2|| : 0.6081
|
||
|
||
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 | | 0.512699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.216417 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.637324 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.483202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.103909
|
||
|
||
Printed all double excitations greater than 0.170888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.0704 %
|
||
|
||
Double Excitation Contribution : 76.9296 %
|
||
|
||
||T1||/||T2|| : 0.5476
|
||
|
||
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 | | 0.475837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.207263 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.426699 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.702407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.096063
|
||
|
||
Printed all double excitations greater than 0.175419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5741 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.1459 %
|
||
|
||
Double Excitation Contribution : 56.8541 %
|
||
|
||
||T1||/||T2|| : 0.8711
|
||
|
||
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 | | -0.651560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.297152 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.359189 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.155613 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.500308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
Printed all single excitations greater than 0.131371
|
||
|
||
Printed all double excitations greater than 0.150803
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.535588
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.384705 10.468352
|
||
2 0.470011 12.789660
|
||
3 0.508498 13.836942
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.508498
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.385481 10.489484
|
||
2 0.470960 12.815475
|
||
3 0.509283 13.858290
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.509283
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.385457 10.488830
|
||
2 0.470933 12.814733
|
||
3 0.509264 13.857784
|
||
|
||
Converged root to diff. 0.000019 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.685376593293725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4888 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.9993 %
|
||
|
||
Double Excitation Contribution : 72.0007 %
|
||
|
||
||T1||/||T2|| : 0.6236
|
||
|
||
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 | | 0.522302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.215313 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.633434 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.478462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.105829
|
||
|
||
Printed all double excitations greater than 0.169706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0309 %
|
||
|
||
Double Excitation Contribution : 99.9691 %
|
||
|
||
||T1||/||T2|| : 0.0176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 10 | | 0.012422 |
|
||
| 4 2 | 1 1 | 7 | | -0.012422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493568 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493568 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493568 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.493567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.003514
|
||
|
||
Printed all double excitations greater than 0.199969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.9566 %
|
||
|
||
Double Excitation Contribution : 75.0434 %
|
||
|
||
||T1||/||T2|| : 0.5767
|
||
|
||
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 | | 0.495114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.183959 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.437477 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.687639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.099913
|
||
|
||
Printed all double excitations greater than 0.173255
|
||
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= 0.470933
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.386525 10.517888
|
||
2 0.472243 12.850387
|
||
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= 0.472243
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.386490 10.516936
|
||
2 0.472199 12.849183
|
||
|
||
Converged root to diff. 0.000044 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.722442023269437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.3574 %
|
||
|
||
Double Excitation Contribution : 71.6426 %
|
||
|
||
||T1||/||T2|| : 0.6291
|
||
|
||
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 | | 0.525677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.214945 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.632044 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.476736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.106503
|
||
|
||
Printed all double excitations greater than 0.169284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0310 %
|
||
|
||
Double Excitation Contribution : 99.9690 %
|
||
|
||
||T1||/||T2|| : 0.0176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 10 | | 0.012444 |
|
||
| 4 2 | 1 1 | 7 | | -0.012444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493544 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493544 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493544 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.493544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
Printed all single excitations greater than 0.003520
|
||
|
||
Printed all double excitations greater than 0.199969
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.386490
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.388744 10.578251
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.388744
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.388689 10.576752
|
||
|
||
Converged root to diff. 0.000055 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.805952304787553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.1307 %
|
||
|
||
Double Excitation Contribution : 70.8693 %
|
||
|
||
||T1||/||T2|| : 0.6411
|
||
|
||
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 | | 0.532891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.214124 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.629057 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.472986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.107946
|
||
|
||
Printed all double excitations greater than 0.168368
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.529201
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3667778176 9.9805321154
|
||
2 0.3842468585 10.4558888992
|
||
3 0.4442839825 12.0895821466
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.827862992987491
|
||
@@ 3 2 -108.810393952083714
|
||
@@ 3 3 -108.750356828107655
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.2821 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1671 % / 18.5507 %
|
||
|
||
||T1||/||T2|| : 2.0839
|
||
|
||
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 | | 0.894446 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.220194 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.333644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.180313
|
||
|
||
|
||
Printed all double excitations greater than 0.086528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.9789 %
|
||
|
||
Double Excitation Contribution (+/-): 18.4154 % / 66.6057 %
|
||
|
||
||T1||/||T2|| : 0.4197
|
||
|
||
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 | | -0.374262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.216641 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.596910 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.421277 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.479272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.077405
|
||
|
||
|
||
Printed all double excitations greater than 0.184414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 51.8569 %
|
||
|
||
Double Excitation Contribution (+/-): 22.8241 % / 25.3190 %
|
||
|
||
||T1||/||T2|| : 1.0379
|
||
|
||
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 | | 0.714228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.313648 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.470909 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.356529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.144023
|
||
|
||
|
||
Printed all double excitations greater than 0.138770
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.444284
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.368229 10.020027
|
||
2 0.387138 10.534557
|
||
3 0.446982 12.162995
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.446982
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.368194 10.019080
|
||
2 0.387052 10.532210
|
||
3 0.446898 12.160724
|
||
|
||
Converged root to diff. 0.000083 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.747742422815747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.8608 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1511 % / 16.9881 %
|
||
|
||
||T1||/||T2|| : 2.1988
|
||
|
||
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 | | 0.903143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.217855 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.315047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.182056
|
||
|
||
|
||
Printed all double excitations greater than 0.082799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.0170 %
|
||
|
||
Double Excitation Contribution (+/-): 18.1248 % / 68.8582 %
|
||
|
||
||T1||/||T2|| : 0.3868
|
||
|
||
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 | | -0.077134 |
|
||
| 7 5 | 1 2 | 16 | | -0.347060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.202252 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.602592 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.417851 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.500516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.072158
|
||
|
||
|
||
Printed all double excitations greater than 0.186529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 49.6137 %
|
||
|
||
Double Excitation Contribution (+/-): 23.7525 % / 26.6338 %
|
||
|
||
||T1||/||T2|| : 0.9923
|
||
|
||
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 | | 0.698607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.327715 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.480382 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.363494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.140874
|
||
|
||
|
||
Printed all double excitations greater than 0.141967
|
||
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= 0.387052
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369114 10.044110
|
||
2 0.388986 10.584853
|
||
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= 0.388986
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369104 10.043821
|
||
2 0.388930 10.583316
|
||
|
||
Converged root to diff. 0.000057 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.805711096878284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.8173 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1441 % / 16.0386 %
|
||
|
||
||T1||/||T2|| : 2.2758
|
||
|
||
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 | | 0.908370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.215889 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.303256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.183104
|
||
|
||
|
||
Printed all double excitations greater than 0.080455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.8661 %
|
||
|
||
Double Excitation Contribution (+/-): 17.9063 % / 70.2276 %
|
||
|
||
||T1||/||T2|| : 0.3669
|
||
|
||
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 | | -0.078243 |
|
||
| 7 5 | 1 2 | 16 | | -0.330050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.193112 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.605690 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.415264 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.513343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.068894
|
||
|
||
|
||
Printed all double excitations greater than 0.187759
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.369104
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369378 10.051286
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.369378
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369377 10.051254
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.825264015253893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.1081 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1417 % / 15.7502 %
|
||
|
||
||T1||/||T2|| : 2.3005
|
||
|
||
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 | | 0.909954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.215403 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.299513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.183421
|
||
|
||
|
||
Printed all double excitations greater than 0.079729
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.572461
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4254550285 11.5772202459
|
||
2 0.4858266773 13.2200163757
|
||
3 0.5058411017 13.7646365667
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.769185782076221
|
||
@@ 4 2 -108.708814133312842
|
||
@@ 4 3 -108.688799708953894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.494351 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.494351 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.494351 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.494351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0415 %
|
||
|
||
Double Excitation Contribution : 99.9585 %
|
||
|
||
||T1||/||T2|| : 0.0204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.011141 |
|
||
| 2 3 | 2 1 | 7 | | -0.004758 |
|
||
| 3 2 | 1 1 | 4 | | 0.011141 |
|
||
| 3 2 | 2 1 | 5 | | -0.004758 |
|
||
| 4 1 | 1 3 | 3 | | 0.010898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.391869 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.310285 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.559874 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.310285 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.559874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.004074
|
||
|
||
Printed all double excitations greater than 0.199959
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6660 %
|
||
|
||
Double Excitation Contribution : 99.3340 %
|
||
|
||
||T1||/||T2|| : 0.0819
|
||
|
||
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 | | 0.052746 |
|
||
| 2 3 | 2 1 | 7 | | -0.020042 |
|
||
| 3 2 | 1 1 | 4 | | 0.052746 |
|
||
| 3 2 | 2 1 | 5 | | -0.020042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.580545 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.547878 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.547878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.016322
|
||
|
||
Printed all double excitations greater than 0.199333
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.505841
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.426946 11.617797
|
||
2 0.488240 13.285686
|
||
3 0.507743 13.816384
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.507743
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.426904 11.616659
|
||
2 0.488174 13.283880
|
||
3 0.507689 13.814930
|
||
|
||
Converged root to diff. 0.000053 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.686951473593282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.494348 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.494348 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.494348 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.494348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0386 %
|
||
|
||
Double Excitation Contribution : 99.9614 %
|
||
|
||
||T1||/||T2|| : 0.0196
|
||
|
||
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 | | 0.010783 |
|
||
| 2 3 | 2 1 | 7 | | -0.004560 |
|
||
| 3 2 | 1 1 | 4 | | 0.010783 |
|
||
| 3 2 | 2 1 | 5 | | -0.004560 |
|
||
| 4 1 | 1 3 | 3 | | 0.010436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.374028 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.318233 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.561528 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.318233 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.561528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.003929
|
||
|
||
Printed all double excitations greater than 0.199961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7108 %
|
||
|
||
Double Excitation Contribution : 99.2892 %
|
||
|
||
||T1||/||T2|| : 0.0846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.054617 |
|
||
| 2 3 | 2 1 | 7 | | -0.020629 |
|
||
| 3 2 | 1 1 | 4 | | 0.054617 |
|
||
| 3 2 | 2 1 | 5 | | -0.020629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.577884 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.547860 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.547860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.016862
|
||
|
||
Printed all double excitations greater than 0.199288
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.488174
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.427331 11.628275
|
||
2 0.488853 13.302361
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.488853
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.427316 11.627873
|
||
2 0.488830 13.301736
|
||
|
||
Converged root to diff. 0.000023 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.705811005476264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.494348 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.494348 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.494348 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.494348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0377 %
|
||
|
||
Double Excitation Contribution : 99.9623 %
|
||
|
||
||T1||/||T2|| : 0.0194
|
||
|
||
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 | | 0.010659 |
|
||
| 2 3 | 2 1 | 7 | | -0.004497 |
|
||
| 3 2 | 1 1 | 4 | | 0.010659 |
|
||
| 3 2 | 2 1 | 5 | | -0.004497 |
|
||
| 4 1 | 1 3 | 3 | | 0.010309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.369088 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.320562 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.561845 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.320562 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.561845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.003883
|
||
|
||
Printed all double excitations greater than 0.199962
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.427316
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.428627 11.663524
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.428627
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.428599 11.662776
|
||
|
||
Converged root to diff. 0.000027 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.766041647712981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.494345 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.494345 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.494345 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.494345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.579665
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3516448901 9.5687442106
|
||
2 0.4035333976 10.9807023225
|
||
3 0.4870534194 13.2533977257
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.842995920501465
|
||
@@ 4 2 -108.791107413065887
|
||
@@ 4 3 -108.707587391236970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1138 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0463 % / 99.8399 %
|
||
|
||
||T1||/||T2|| : 0.0338
|
||
|
||
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 | | 0.023221 |
|
||
| 3 2 | 1 1 | 4 | | 0.023221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.492437 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.491946 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.492437 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.491946 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.006747
|
||
|
||
|
||
Printed all double excitations greater than 0.199886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3174 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1429 % / 99.5396 %
|
||
|
||
||T1||/||T2|| : 0.0564
|
||
|
||
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 | | -0.038572 |
|
||
| 3 2 | 1 1 | 4 | | 0.038572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.474474 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.499097 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.474474 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.499097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.011268
|
||
|
||
|
||
Printed all double excitations greater than 0.199682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2756 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7246 % / 98.9999 %
|
||
|
||
||T1||/||T2|| : 0.0526
|
||
|
||
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 | | -0.033920 |
|
||
| 2 3 | 2 1 | 7 | | 0.015074 |
|
||
| 3 2 | 1 1 | 4 | | 0.033920 |
|
||
| 3 2 | 2 1 | 5 | | -0.015074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.920112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9216
|
||
|
||
|
||
Printed all single excitations greater than 0.010499
|
||
|
||
|
||
Printed all double excitations greater than 0.199724
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.487053
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.353899 9.630085
|
||
2 0.406352 11.057405
|
||
3 0.490878 13.357457
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.490878
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.353808 9.627616
|
||
2 0.406240 11.054355
|
||
3 0.490726 13.353331
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.490726
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.353812 9.627714
|
||
2 0.406245 11.054476
|
||
3 0.490732 13.353495
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.703908869741724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6277 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1140 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0463 % / 99.8397 %
|
||
|
||
||T1||/||T2|| : 0.0338
|
||
|
||
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 | | 0.023243 |
|
||
| 3 2 | 1 1 | 4 | | 0.023243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.492492 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.491880 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.492492 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.491880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.006753
|
||
|
||
|
||
Printed all double excitations greater than 0.199886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3224 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1407 % / 99.5369 %
|
||
|
||
||T1||/||T2|| : 0.0569
|
||
|
||
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 | | -0.038864 |
|
||
| 3 2 | 1 1 | 4 | | 0.038864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.476149 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.498331 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.476149 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.498331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.011357
|
||
|
||
|
||
Printed all double excitations greater than 0.199677
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2908 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7506 % / 98.9585 %
|
||
|
||
||T1||/||T2|| : 0.0540
|
||
|
||
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 | | -0.034906 |
|
||
| 2 3 | 2 1 | 7 | | 0.015350 |
|
||
| 3 2 | 1 1 | 4 | | 0.034906 |
|
||
| 3 2 | 2 1 | 5 | | -0.015350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.919393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9210
|
||
|
||
|
||
Printed all single excitations greater than 0.010785
|
||
|
||
|
||
Printed all double excitations greater than 0.199709
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.406245
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.355761 9.680746
|
||
2 0.408643 11.119741
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.408643
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.355707 9.679275
|
||
2 0.408578 11.117968
|
||
|
||
Converged root to diff. 0.000065 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.786062985921333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1144 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0463 % / 99.8393 %
|
||
|
||
||T1||/||T2|| : 0.0338
|
||
|
||
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 | | 0.023280 |
|
||
| 3 2 | 1 1 | 4 | | 0.023280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.492575 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.491787 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.492575 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.491787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.006764
|
||
|
||
|
||
Printed all double excitations greater than 0.199886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3270 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1388 % / 99.5342 %
|
||
|
||
||T1||/||T2|| : 0.0573
|
||
|
||
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 | | -0.039131 |
|
||
| 3 2 | 1 1 | 4 | | 0.039131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.477586 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.497600 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.477586 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.497600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.011438
|
||
|
||
|
||
Printed all double excitations greater than 0.199673
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.355707
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.356879 9.711174
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.356879
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.356853 9.710477
|
||
|
||
Converged root to diff. 0.000026 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.837787336458177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1147 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0463 % / 99.8390 %
|
||
|
||
||T1||/||T2|| : 0.0339
|
||
|
||
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 | | 0.023312 |
|
||
| 3 2 | 1 1 | 4 | | 0.023312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.492652 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.491703 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.492652 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.491703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.006773
|
||
|
||
|
||
Printed all double excitations greater than 0.199885
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.700270
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2313383067 6.2950355452
|
||
2 0.3552052085 9.6656254031
|
||
3 0.6533822471 17.7794353608
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.963302503955390
|
||
@@ 5 2 -108.839435602077685
|
||
@@ 5 3 -108.541258563559850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3312 %
|
||
|
||
Double Excitation Contribution : 3.6688 %
|
||
|
||
||T1||/||T2|| : 5.1241
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | 0.691723 |
|
||
| 7 3 | 1 1 | 22 | | -0.691723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.039184 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.040603 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.040603 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.039184 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.064948 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.060953 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.064948 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.060953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.196297
|
||
|
||
Printed all double excitations greater than 0.038308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8969 %
|
||
|
||
Double Excitation Contribution : 3.1031 %
|
||
|
||
||T1||/||T2|| : 5.5880
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | -0.376777 |
|
||
| 6 2 | 1 1 | 19 | | 0.628624 |
|
||
| 7 3 | 1 1 | 22 | | 0.628624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.041816 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.041816 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.062002 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.062002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.196872
|
||
|
||
Printed all double excitations greater than 0.035231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8987 %
|
||
|
||
Double Excitation Contribution : 9.1013 %
|
||
|
||
||T1||/||T2|| : 3.1603
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.872882 |
|
||
| 6 2 | 1 1 | 19 | | 0.224076 |
|
||
| 7 3 | 1 1 | 22 | | 0.224076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.064669 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.082584 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.106125 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.106125 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.089962 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.084724 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.089962 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.084724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
Printed all single excitations greater than 0.190682
|
||
|
||
Printed all double excitations greater than 0.060337
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.653382
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.232572 6.328600
|
||
2 0.358929 9.766957
|
||
3 0.654625 17.813254
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.654625
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.232541 6.327773
|
||
2 0.358841 9.764572
|
||
3 0.654595 17.812436
|
||
|
||
Converged root to diff. 0.000030 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.540045818722803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3300 %
|
||
|
||
Double Excitation Contribution : 3.6700 %
|
||
|
||
||T1||/||T2|| : 5.1233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | 0.691696 |
|
||
| 7 3 | 1 1 | 22 | | -0.691696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.039730 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.040593 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.040593 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.039730 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.064792 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.060687 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.064792 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.060687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.196296
|
||
|
||
Printed all double excitations greater than 0.038315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8773 %
|
||
|
||
Double Excitation Contribution : 3.1227 %
|
||
|
||
||T1||/||T2|| : 5.5699
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | -0.383114 |
|
||
| 6 2 | 1 1 | 19 | | 0.626543 |
|
||
| 7 3 | 1 1 | 22 | | 0.626543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.042059 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.042059 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.061923 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.061923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.196853
|
||
|
||
Printed all double excitations greater than 0.035342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9414 %
|
||
|
||
Double Excitation Contribution : 9.0586 %
|
||
|
||
||T1||/||T2|| : 3.1685
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.871202 |
|
||
| 6 2 | 1 1 | 19 | | 0.227063 |
|
||
| 7 3 | 1 1 | 22 | | 0.227063 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.064580 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.082291 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.105882 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.105882 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.089521 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.084601 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.089521 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.084601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
Printed all single excitations greater than 0.190726
|
||
|
||
Printed all double excitations greater than 0.060195
|
||
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= 0.358841
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238810 6.498353
|
||
2 0.376220 10.237473
|
||
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= 0.376220
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238502 6.489980
|
||
2 0.375419 10.215664
|
||
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= 0.375419
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238516 6.490360
|
||
2 0.375456 10.216679
|
||
|
||
Converged root to diff. -0.000037 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.819184741719468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3285 %
|
||
|
||
Double Excitation Contribution : 3.6715 %
|
||
|
||
||T1||/||T2|| : 5.1222
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | 0.691573 |
|
||
| 7 3 | 1 1 | 22 | | -0.691573 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.042293 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.040562 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.040562 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.042293 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.064028 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.059225 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.064028 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.059225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
Printed all single excitations greater than 0.196294
|
||
|
||
Printed all double excitations greater than 0.038323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7859 %
|
||
|
||
Double Excitation Contribution : 3.2141 %
|
||
|
||
||T1||/||T2|| : 5.4875
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | -0.413594 |
|
||
| 6 2 | 1 1 | 19 | | 0.616046 |
|
||
| 7 3 | 1 1 | 22 | | 0.616046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.043235 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.043235 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.061361 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.061361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.196760
|
||
|
||
Printed all double excitations greater than 0.035856
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.238516
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.240808 6.552730
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.240808
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.240774 6.551790
|
||
|
||
Converged root to diff. 0.000035 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.953866933951062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5518 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3287 %
|
||
|
||
Double Excitation Contribution : 3.6713 %
|
||
|
||
||T1||/||T2|| : 5.1223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | 0.691529 |
|
||
| 7 3 | 1 1 | 22 | | -0.691529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.043234 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.040533 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.040533 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.043234 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.063702 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.058662 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.063702 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.058662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
Printed all single excitations greater than 0.196294
|
||
|
||
Printed all double excitations greater than 0.038321
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.502642
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1210649957 3.2943461130
|
||
2 0.1740962286 4.7373993665
|
||
3 0.4960617844 13.4985278071
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.073575814901204
|
||
@@ 5 2 -109.020544582002714
|
||
@@ 5 3 -108.698579026228444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4733 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1325 % / 0.3942 %
|
||
|
||
||T1||/||T2|| : 13.7430
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | 0.698947 |
|
||
| 7 3 | 1 1 | 22 | | 0.698947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016667 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.199473
|
||
|
||
|
||
Printed all double excitations greater than 0.014514
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4505 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0843 % / 0.4652 %
|
||
|
||
||T1||/||T2|| : 13.4531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | -0.701103 |
|
||
| 7 3 | 1 1 | 22 | | 0.701103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.015047 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.015047 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016967 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.199450
|
||
|
||
|
||
Printed all double excitations greater than 0.014826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0592 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2245 % / 1.7163 %
|
||
|
||
||T1||/||T2|| : 7.1080
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.967668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.047028 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.047028 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.050756 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.050756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.198050
|
||
|
||
|
||
Printed all double excitations greater than 0.027863
|
||
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= 0.496062
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121104 3.295404
|
||
2 0.174191 4.739976
|
||
3 0.496085 13.499162
|
||
|
||
Converged root to diff. -0.000023 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.698555702870920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4733 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1325 % / 0.3942 %
|
||
|
||
||T1||/||T2|| : 13.7430
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | 0.698946 |
|
||
| 7 3 | 1 1 | 22 | | 0.698946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016667 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.199473
|
||
|
||
|
||
Printed all double excitations greater than 0.014514
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4505 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0843 % / 0.4652 %
|
||
|
||
||T1||/||T2|| : 13.4531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | -0.701103 |
|
||
| 7 3 | 1 1 | 22 | | 0.701103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.015047 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.015047 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016967 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.199450
|
||
|
||
|
||
Printed all double excitations greater than 0.014826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0592 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2245 % / 1.7163 %
|
||
|
||
||T1||/||T2|| : 7.1080
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.967668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.047028 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.047028 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.050756 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.050756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.198050
|
||
|
||
|
||
Printed all double excitations greater than 0.027863
|
||
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= 0.174191
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122864 3.343305
|
||
2 0.178145 4.847565
|
||
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= 0.178145
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122847 3.342843
|
||
2 0.178102 4.846402
|
||
|
||
Converged root to diff. 0.000043 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.016538808126953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4769 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1320 % / 0.3911 %
|
||
|
||
||T1||/||T2|| : 13.7897
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | 0.698834 |
|
||
| 7 3 | 1 1 | 22 | | 0.698834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016467 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.199476
|
||
|
||
|
||
Printed all double excitations greater than 0.014466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4495 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0832 % / 0.4673 %
|
||
|
||
||T1||/||T2|| : 13.4407
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | -0.700999 |
|
||
| 7 3 | 1 1 | 22 | | 0.700999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014976 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014976 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016826 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199449
|
||
|
||
|
||
Printed all double excitations greater than 0.014839
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.122847
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.123103 3.349793
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.123103
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.123102 3.349764
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.071539233646476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4774 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1319 % / 0.3907 %
|
||
|
||
||T1||/||T2|| : 13.7970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | 0.698821 |
|
||
| 7 3 | 1 1 | 22 | | 0.698821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016445 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.199477
|
||
|
||
|
||
Printed all double excitations greater than 0.014458
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.705892
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2337635603 6.3610300526
|
||
2 0.5470759145 14.8866929014
|
||
3 0.6386892766 17.3796192969
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.960877250361534
|
||
@@ 6 2 -108.647564896125871
|
||
@@ 6 3 -108.555951534003412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2972 %
|
||
|
||
Double Excitation Contribution : 6.7028 %
|
||
|
||
||T1||/||T2|| : 3.7308
|
||
|
||
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 | | 0.960914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.076814 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.158104 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.094350 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.065772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.193181
|
||
|
||
Printed all double excitations greater than 0.051780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2617 %
|
||
|
||
Double Excitation Contribution : 7.7383 %
|
||
|
||
||T1||/||T2|| : 3.4529
|
||
|
||
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 | | 0.934016 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.181370 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.078603 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.068630 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
Printed all single excitations greater than 0.192106
|
||
|
||
Printed all double excitations greater than 0.055636
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.3719 %
|
||
|
||
Double Excitation Contribution : 66.6281 %
|
||
|
||
||T1||/||T2|| : 0.7077
|
||
|
||
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 | | -0.227778 |
|
||
| 6 1 | 1 2 | 4 | | 0.506324 |
|
||
| 6 1 | 1 3 | 7 | | -0.123474 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.598970 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.218399 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.462403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.115537
|
||
|
||
Printed all double excitations greater than 0.163252
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.638689
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.234544 6.382280
|
||
2 0.548311 14.920315
|
||
3 0.641357 17.452213
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.641357
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.234515 6.381482
|
||
2 0.548266 14.919067
|
||
3 0.641256 17.449477
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.641256
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.234516 6.381512
|
||
2 0.548267 14.919115
|
||
3 0.641261 17.449589
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.553380196444095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3190 %
|
||
|
||
Double Excitation Contribution : 6.6810 %
|
||
|
||
||T1||/||T2|| : 3.7374
|
||
|
||
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 | | 0.961018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.076500 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.157903 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.094216 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.065630 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.193204
|
||
|
||
Printed all double excitations greater than 0.051695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4182 %
|
||
|
||
Double Excitation Contribution : 7.5818 %
|
||
|
||
||T1||/||T2|| : 3.4914
|
||
|
||
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 | | 0.934957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.178200 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.078488 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.067005 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.192269
|
||
|
||
Printed all double excitations greater than 0.055070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.6423 %
|
||
|
||
Double Excitation Contribution : 66.3577 %
|
||
|
||
||T1||/||T2|| : 0.7120
|
||
|
||
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 | | -0.223786 |
|
||
| 6 1 | 1 2 | 4 | | 0.510504 |
|
||
| 6 1 | 1 3 | 7 | | -0.124453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.597520 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.216850 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.461906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.116004
|
||
|
||
Printed all double excitations greater than 0.162920
|
||
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= 0.548267
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.235506 6.408434
|
||
2 0.549820 14.961351
|
||
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= 0.549820
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.235491 6.408024
|
||
2 0.549795 14.960690
|
||
|
||
Converged root to diff. 0.000024 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.644845553270073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3495 %
|
||
|
||
Double Excitation Contribution : 6.6505 %
|
||
|
||
||T1||/||T2|| : 3.7465
|
||
|
||
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 | | 0.961163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.076088 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.157600 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.094010 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.065436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.193235
|
||
|
||
Printed all double excitations greater than 0.051577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6132 %
|
||
|
||
Double Excitation Contribution : 7.3868 %
|
||
|
||
||T1||/||T2|| : 3.5409
|
||
|
||
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 | | 0.936139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.174178 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.078263 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.064910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
Printed all single excitations greater than 0.192471
|
||
|
||
Printed all double excitations greater than 0.054357
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.235491
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238232 6.482628
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.238232
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238213 6.482095
|
||
|
||
Converged root to diff. 0.000020 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.956428202275134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4470 %
|
||
|
||
Double Excitation Contribution : 6.5530 %
|
||
|
||
||T1||/||T2|| : 3.7763
|
||
|
||
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 | | 0.961629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.074928 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.156545 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.093257 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.064841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.193336
|
||
|
||
Printed all double excitations greater than 0.051198
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.690437
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1883126098 5.1242467764
|
||
2 0.4983021009 13.5594899191
|
||
3 0.6024901705 16.3945915128
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.006328200839960
|
||
@@ 6 2 -108.696338709763893
|
||
@@ 6 3 -108.592150640100783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6432 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2367 % / 1.1201 %
|
||
|
||
||T1||/||T2|| : 8.5267
|
||
|
||
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 | | 0.987088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.024617 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.031277 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.056805 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.026250 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.026449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.198639
|
||
|
||
|
||
Printed all double excitations greater than 0.023296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6715 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1095 % / 1.2190 %
|
||
|
||
||T1||/||T2|| : 8.6182
|
||
|
||
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 | | 0.965858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.059947 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.025462 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.043625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.198667
|
||
|
||
|
||
Printed all double excitations greater than 0.023052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.6230 %
|
||
|
||
Double Excitation Contribution (+/-): 14.6666 % / 71.7104 %
|
||
|
||
||T1||/||T2|| : 0.3971
|
||
|
||
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 | | -0.090975 |
|
||
| 6 1 | 1 2 | 4 | | 0.339094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.548114 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.371616 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.606989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
|
||
Printed all single excitations greater than 0.073819
|
||
|
||
|
||
Printed all double excitations greater than 0.185878
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.602490
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.189321 5.151686
|
||
2 0.499616 13.595250
|
||
3 0.606350 16.499632
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.606350
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.189284 5.150673
|
||
2 0.499566 13.593889
|
||
3 0.606191 16.495295
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.606191
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.189285 5.150715
|
||
2 0.499568 13.593945
|
||
3 0.606197 16.495469
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.588443463486428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6472 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2354 % / 1.1175 %
|
||
|
||
||T1||/||T2|| : 8.5393
|
||
|
||
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 | | 0.987070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.024509 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.031487 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.056718 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.026204 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.026177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.198643
|
||
|
||
|
||
Printed all double excitations greater than 0.023262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5939 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6963 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1091 % / 1.1947 %
|
||
|
||
||T1||/||T2|| : 8.7007
|
||
|
||
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 | | 0.965815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.058681 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.025218 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.043138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.198692
|
||
|
||
|
||
Printed all double excitations greater than 0.022836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.1884 %
|
||
|
||
Double Excitation Contribution (+/-): 14.3585 % / 71.4530 %
|
||
|
||
||T1||/||T2|| : 0.4066
|
||
|
||
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 | | -0.091200 |
|
||
| 6 1 | 1 2 | 4 | | 0.348590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.544312 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.367646 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.608896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
|
||
Printed all single excitations greater than 0.075335
|
||
|
||
|
||
Printed all double excitations greater than 0.185269
|
||
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= 0.499568
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190369 5.180206
|
||
2 0.500994 13.632748
|
||
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= 0.500994
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190357 5.179881
|
||
2 0.500978 13.632310
|
||
|
||
Converged root to diff. 0.000016 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.693662625109241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6518 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2340 % / 1.1143 %
|
||
|
||
||T1||/||T2|| : 8.5540
|
||
|
||
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 | | 0.987053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.024376 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.031696 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.056601 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.026173 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.025905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.198647
|
||
|
||
|
||
Printed all double excitations greater than 0.023223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7226 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1087 % / 1.1688 %
|
||
|
||
||T1||/||T2|| : 8.7910
|
||
|
||
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 | | 0.965780 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.057347 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.024964 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.042518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.198718
|
||
|
||
|
||
Printed all double excitations greater than 0.022605
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.190357
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192908 5.249291
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.192908
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192893 5.248878
|
||
|
||
Converged root to diff. 0.000015 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.001748094464915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6666 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2300 % / 1.1034 %
|
||
|
||
||T1||/||T2|| : 8.6022
|
||
|
||
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 | | 0.987028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.024054 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.032103 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.056183 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.025999 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.025118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198662
|
||
|
||
|
||
Printed all double excitations greater than 0.023094
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.705892
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2337635603 6.3610300526
|
||
2 0.5470759145 14.8866929014
|
||
3 0.6386892766 17.3796192969
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.960877250361534
|
||
@@ 7 2 -108.647564896125857
|
||
@@ 7 3 -108.555951534003412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2972 %
|
||
|
||
Double Excitation Contribution : 6.7028 %
|
||
|
||
||T1||/||T2|| : 3.7308
|
||
|
||
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 | | 0.960914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.076814 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.158104 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.094350 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.065772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.193181
|
||
|
||
Printed all double excitations greater than 0.051780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2617 %
|
||
|
||
Double Excitation Contribution : 7.7383 %
|
||
|
||
||T1||/||T2|| : 3.4529
|
||
|
||
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 | | 0.934016 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.181370 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.068630 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.078603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
Printed all single excitations greater than 0.192106
|
||
|
||
Printed all double excitations greater than 0.055636
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.3719 %
|
||
|
||
Double Excitation Contribution : 66.6281 %
|
||
|
||
||T1||/||T2|| : 0.7077
|
||
|
||
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 | | -0.227778 |
|
||
| 7 1 | 1 2 | 4 | | 0.506324 |
|
||
| 7 1 | 1 3 | 7 | | -0.123474 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.598970 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.218399 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.462403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.115537
|
||
|
||
Printed all double excitations greater than 0.163252
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.638689
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.234544 6.382280
|
||
2 0.548311 14.920315
|
||
3 0.641357 17.452213
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.641357
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.234515 6.381482
|
||
2 0.548266 14.919067
|
||
3 0.641256 17.449477
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.641256
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.234516 6.381512
|
||
2 0.548267 14.919115
|
||
3 0.641261 17.449589
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.553380196444095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3190 %
|
||
|
||
Double Excitation Contribution : 6.6810 %
|
||
|
||
||T1||/||T2|| : 3.7374
|
||
|
||
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 | | 0.961018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.076500 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.157903 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.094216 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.065630 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.193204
|
||
|
||
Printed all double excitations greater than 0.051695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4182 %
|
||
|
||
Double Excitation Contribution : 7.5818 %
|
||
|
||
||T1||/||T2|| : 3.4914
|
||
|
||
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 | | 0.934957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.178200 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.067005 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.078488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.192269
|
||
|
||
Printed all double excitations greater than 0.055070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.6423 %
|
||
|
||
Double Excitation Contribution : 66.3577 %
|
||
|
||
||T1||/||T2|| : 0.7120
|
||
|
||
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 | | -0.223786 |
|
||
| 7 1 | 1 2 | 4 | | 0.510504 |
|
||
| 7 1 | 1 3 | 7 | | -0.124453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.597520 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.216850 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.461906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.116004
|
||
|
||
Printed all double excitations greater than 0.162920
|
||
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= 0.548267
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.235506 6.408434
|
||
2 0.549820 14.961351
|
||
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= 0.549820
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.235491 6.408024
|
||
2 0.549795 14.960690
|
||
|
||
Converged root to diff. 0.000024 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.644845553270073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3495 %
|
||
|
||
Double Excitation Contribution : 6.6505 %
|
||
|
||
||T1||/||T2|| : 3.7465
|
||
|
||
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 | | 0.961163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.076088 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.157600 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.094010 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.065436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.193235
|
||
|
||
Printed all double excitations greater than 0.051577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6132 %
|
||
|
||
Double Excitation Contribution : 7.3868 %
|
||
|
||
||T1||/||T2|| : 3.5409
|
||
|
||
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 | | 0.936139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.174178 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.064910 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.078263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
Printed all single excitations greater than 0.192471
|
||
|
||
Printed all double excitations greater than 0.054357
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.235491
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238232 6.482628
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.238232
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238213 6.482095
|
||
|
||
Converged root to diff. 0.000020 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.956428202275134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4470 %
|
||
|
||
Double Excitation Contribution : 6.5530 %
|
||
|
||
||T1||/||T2|| : 3.7763
|
||
|
||
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 | | 0.961629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.074928 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.156545 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.093257 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.064841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.193336
|
||
|
||
Printed all double excitations greater than 0.051198
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.690437
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1883126098 5.1242467764
|
||
2 0.4983021009 13.5594899191
|
||
3 0.6024901705 16.3945915128
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.006328200839960
|
||
@@ 7 2 -108.696338709763879
|
||
@@ 7 3 -108.592150640100783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6432 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2367 % / 1.1201 %
|
||
|
||
||T1||/||T2|| : 8.5267
|
||
|
||
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 | | 0.987088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.024617 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.031277 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.026250 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.056805 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.026449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.198639
|
||
|
||
|
||
Printed all double excitations greater than 0.023296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6715 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1095 % / 1.2190 %
|
||
|
||
||T1||/||T2|| : 8.6182
|
||
|
||
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 | | 0.965858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.059947 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.025462 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.043625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.198667
|
||
|
||
|
||
Printed all double excitations greater than 0.023052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.6230 %
|
||
|
||
Double Excitation Contribution (+/-): 14.6666 % / 71.7104 %
|
||
|
||
||T1||/||T2|| : 0.3971
|
||
|
||
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 | | -0.090975 |
|
||
| 7 1 | 1 2 | 4 | | 0.339094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.548114 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.371616 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.606989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
|
||
Printed all single excitations greater than 0.073819
|
||
|
||
|
||
Printed all double excitations greater than 0.185878
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.602490
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.189321 5.151686
|
||
2 0.499616 13.595250
|
||
3 0.606350 16.499632
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.606350
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.189284 5.150673
|
||
2 0.499566 13.593889
|
||
3 0.606191 16.495295
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.606191
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.189285 5.150715
|
||
2 0.499568 13.593945
|
||
3 0.606197 16.495469
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.588443463486428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6472 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2354 % / 1.1175 %
|
||
|
||
||T1||/||T2|| : 8.5393
|
||
|
||
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 | | 0.987070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.024509 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.031487 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.026204 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.056718 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.026177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.198643
|
||
|
||
|
||
Printed all double excitations greater than 0.023262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5939 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6963 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1091 % / 1.1947 %
|
||
|
||
||T1||/||T2|| : 8.7007
|
||
|
||
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 | | 0.965815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.058681 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.025218 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.043138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.198692
|
||
|
||
|
||
Printed all double excitations greater than 0.022836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.1884 %
|
||
|
||
Double Excitation Contribution (+/-): 14.3585 % / 71.4530 %
|
||
|
||
||T1||/||T2|| : 0.4066
|
||
|
||
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 | | -0.091200 |
|
||
| 7 1 | 1 2 | 4 | | 0.348590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.544312 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.367646 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.608896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
|
||
Printed all single excitations greater than 0.075335
|
||
|
||
|
||
Printed all double excitations greater than 0.185269
|
||
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= 0.499568
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190369 5.180206
|
||
2 0.500994 13.632748
|
||
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= 0.500994
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190357 5.179881
|
||
2 0.500978 13.632310
|
||
|
||
Converged root to diff. 0.000016 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.693662625109241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6518 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2340 % / 1.1143 %
|
||
|
||
||T1||/||T2|| : 8.5540
|
||
|
||
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 | | 0.987053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.024376 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.031696 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.026173 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.056601 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.025905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.198647
|
||
|
||
|
||
Printed all double excitations greater than 0.023223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7226 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1087 % / 1.1688 %
|
||
|
||
||T1||/||T2|| : 8.7910
|
||
|
||
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 | | 0.965780 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.057347 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.024964 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.042518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.198718
|
||
|
||
|
||
Printed all double excitations greater than 0.022605
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.190357
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192908 5.249291
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.192908
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192893 5.248878
|
||
|
||
Converged root to diff. 0.000015 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.001748094464915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6666 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2300 % / 1.1034 %
|
||
|
||
||T1||/||T2|| : 8.6022
|
||
|
||
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 | | 0.987028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.024054 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.032103 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.025999 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.056183 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.025118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198662
|
||
|
||
|
||
Printed all double excitations greater than 0.023094
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.939054
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2047755988 5.5722274960
|
||
2 0.2234548226 6.0805150301
|
||
3 0.8116356601 22.0857297852
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.989865211813523
|
||
@@ 8 2 -108.971185988067134
|
||
@@ 8 3 -108.383005150534942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0222 %
|
||
|
||
Double Excitation Contribution : 1.9778 %
|
||
|
||
||T1||/||T2|| : 7.0400
|
||
|
||
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 | | -0.697434 |
|
||
| 7 2 | 1 1 | 4 | | 0.697434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006623 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006623 |
|
||
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.010906 |
|
||
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.010906 |
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.007739 |
|
||
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.007635 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.007739 |
|
||
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.007635 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014788 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006841 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014788 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006841 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012357 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006203 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.022327 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.010197 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.021778 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.014718 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014534 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016625 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015947 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012357 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006203 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.021778 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.014718 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.022327 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.010197 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014534 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015947 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016625 |
|
||
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.009320 |
|
||
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.009320 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022354 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.005662 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022354 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.008609 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.005832 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | -0.005969 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006444 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.010573 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008053 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.013418 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.010573 |
|
||
| 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | -0.005707 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.005917 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.012902 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006790 |
|
||
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.007070 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.012902 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.024135 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.008256 |
|
||
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.007070 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.024135 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006790 |
|
||
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.007121 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.008145 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.005662 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022354 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022354 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.008609 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.005832 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | 0.005969 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006444 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008053 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.013418 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.010573 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.010573 |
|
||
| 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | 0.005707 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006790 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.005917 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.012902 |
|
||
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.007070 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.012902 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.008256 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.024135 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006790 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.007070 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.024135 |
|
||
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.007121 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.008145 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012357 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.007551 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.007380 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014534 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007335 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.013309 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006203 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.013012 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008641 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019962 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.008793 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.007073 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007440 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.007003 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.011901 |
|
||
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.005878 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020640 |
|
||
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | -0.006902 |
|
||
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.006168 |
|
||
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006645 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006203 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.007551 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.007380 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.007003 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012357 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.011901 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.013012 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008641 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020640 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.008793 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.007073 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007440 |
|
||
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006645 |
|
||
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.006168 |
|
||
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.005878 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014534 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019962 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007335 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.013309 |
|
||
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | 0.006902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
Printed all single excitations greater than 0.198012
|
||
|
||
Printed all double excitations greater than 0.005625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3416 %
|
||
|
||
Double Excitation Contribution : 3.6584 %
|
||
|
||
||T1||/||T2|| : 5.1317
|
||
|
||
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 | | 0.691902 |
|
||
| 7 2 | 1 1 | 4 | | 0.691902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.065781 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.062769 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.065781 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.062769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.196308
|
||
|
||
Printed all double excitations greater than 0.038254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0759 %
|
||
|
||
Double Excitation Contribution : 99.9241 %
|
||
|
||
||T1||/||T2|| : 0.0276
|
||
|
||
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 | | -0.017577 |
|
||
| 6 3 | 2 1 | 8 | | 0.008163 |
|
||
| 7 2 | 1 1 | 4 | | 0.017577 |
|
||
| 7 2 | 2 1 | 5 | | -0.008163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.684146 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.684144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.005511
|
||
|
||
Printed all double excitations greater than 0.199924
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.811636
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209484 5.700340
|
||
2 0.228044 6.205394
|
||
3 0.818939 22.284472
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.818939
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209245 5.693855
|
||
2 0.227810 6.199022
|
||
3 0.818545 22.273751
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.818545
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209258 5.694197
|
||
2 0.227822 6.199357
|
||
3 0.818566 22.274326
|
||
|
||
Converged root to diff. -0.000021 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.376074370297687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9888 %
|
||
|
||
Double Excitation Contribution : 2.0112 %
|
||
|
||
||T1||/||T2|| : 6.9801
|
||
|
||
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 | | -0.697235 |
|
||
| 7 2 | 1 1 | 4 | | 0.697235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006629 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006629 |
|
||
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.010983 |
|
||
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.010983 |
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.007900 |
|
||
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.007725 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.007900 |
|
||
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.007725 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014838 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006874 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014838 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006874 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012357 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006205 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.023347 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.010735 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.022628 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.015196 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014530 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016663 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015957 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012357 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006205 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.022628 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.015196 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.023347 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.010735 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014530 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015957 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016663 |
|
||
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.009354 |
|
||
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.009354 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022362 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.005762 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022362 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.008603 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.005793 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | -0.005961 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006455 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.010593 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008058 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.013430 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.010593 |
|
||
| 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | -0.005714 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006012 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.012955 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006796 |
|
||
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.007053 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.012955 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.024142 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.008261 |
|
||
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.007053 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.024142 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006796 |
|
||
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.007135 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.008159 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.005762 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022362 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022362 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.008603 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.005793 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | 0.005961 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006455 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008058 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.013430 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.010593 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.010593 |
|
||
| 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | 0.005714 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006796 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006012 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.012955 |
|
||
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.007053 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.012955 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.008261 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.024142 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006796 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.007053 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.024142 |
|
||
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.007135 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.008159 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012357 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.008653 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.007924 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014530 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007333 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.013294 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006205 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.012513 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008646 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019940 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.008791 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.007091 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007435 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.007933 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.012385 |
|
||
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.005761 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020646 |
|
||
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | -0.006910 |
|
||
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.006155 |
|
||
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006630 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006205 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.008653 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.007924 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.007933 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012357 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.012385 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.012513 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008646 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020646 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.008791 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.007091 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007435 |
|
||
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006630 |
|
||
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.006155 |
|
||
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.005761 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014530 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019940 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007333 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.013294 |
|
||
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | 0.006910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
Printed all single excitations greater than 0.197979
|
||
|
||
Printed all double excitations greater than 0.005673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3350 %
|
||
|
||
Double Excitation Contribution : 3.6650 %
|
||
|
||
||T1||/||T2|| : 5.1269
|
||
|
||
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 | | 0.691800 |
|
||
| 7 2 | 1 1 | 4 | | 0.691800 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.065334 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.061791 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.065334 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.061791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.196301
|
||
|
||
Printed all double excitations greater than 0.038288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2743 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0758 %
|
||
|
||
Double Excitation Contribution : 99.9242 %
|
||
|
||
||T1||/||T2|| : 0.0275
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | -0.017466 |
|
||
| 6 3 | 2 1 | 8 | | 0.008357 |
|
||
| 7 2 | 1 1 | 4 | | 0.017466 |
|
||
| 7 2 | 2 1 | 5 | | -0.008357 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.684141 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.684139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.005506
|
||
|
||
Printed all double excitations greater than 0.199924
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.227822
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222427 6.052544
|
||
2 0.240975 6.557261
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.240975
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222227 6.047116
|
||
2 0.240772 6.551727
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.240772
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222230 6.047198
|
||
2 0.240775 6.551811
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.953866193554347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8945 %
|
||
|
||
Double Excitation Contribution : 2.1055 %
|
||
|
||
||T1||/||T2|| : 6.8187
|
||
|
||
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 | | -0.696649 |
|
||
| 7 2 | 1 1 | 4 | | 0.696649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006665 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006665 |
|
||
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.011251 |
|
||
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.011251 |
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.008379 |
|
||
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.007989 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.008379 |
|
||
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.007989 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.015001 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006992 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.015001 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006992 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012339 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006206 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.026009 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.012120 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.024828 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.016421 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014496 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016726 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015943 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012339 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006206 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.024828 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.016421 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.026009 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.012120 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014496 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015943 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016726 |
|
||
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.009480 |
|
||
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.009480 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022362 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.006041 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022362 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.008537 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | -0.005922 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006482 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.010644 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008066 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.013455 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.010644 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006302 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013086 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006813 |
|
||
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.007000 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013086 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.024135 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.008273 |
|
||
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.007000 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.024135 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006813 |
|
||
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.007176 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.008197 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.006041 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022362 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022362 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.008537 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | 0.005922 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006482 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008066 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.013455 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.010644 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.010644 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006813 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006302 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013086 |
|
||
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.007000 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013086 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.008273 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.024135 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006813 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.007000 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.024135 |
|
||
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.007176 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.008197 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012339 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.011686 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.009365 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014496 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007320 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.013219 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006206 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.011009 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008660 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019796 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.008763 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.007146 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007411 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.010504 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.013666 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020580 |
|
||
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | -0.006934 |
|
||
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.006113 |
|
||
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006585 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006206 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.011686 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.009365 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.010504 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012339 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.013666 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.011009 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008660 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020580 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.008763 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.007146 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007411 |
|
||
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006585 |
|
||
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.006113 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014496 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019796 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007320 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.013219 |
|
||
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | 0.006934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
Printed all single excitations greater than 0.197883
|
||
|
||
Printed all double excitations greater than 0.005804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5518 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3289 %
|
||
|
||
Double Excitation Contribution : 3.6711 %
|
||
|
||
||T1||/||T2|| : 5.1225
|
||
|
||
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 | | 0.691530 |
|
||
| 7 2 | 1 1 | 4 | | 0.691530 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.063710 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.058661 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.063710 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.058661 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.196295
|
||
|
||
Printed all double excitations greater than 0.038320
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.222230
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222508 6.054763
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.222508
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222504 6.054653
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.972136398860940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8924 %
|
||
|
||
Double Excitation Contribution : 2.1076 %
|
||
|
||
||T1||/||T2|| : 6.8152
|
||
|
||
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 | | -0.696638 |
|
||
| 7 2 | 1 1 | 4 | | 0.696638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006668 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006668 |
|
||
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.011258 |
|
||
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.011258 |
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.008392 |
|
||
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.008001 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.008392 |
|
||
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.008001 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.015008 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006998 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.015008 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006998 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012338 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006206 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.026055 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.012154 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.024867 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.016452 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014497 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016725 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015942 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012338 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006206 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.024867 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.016452 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.026055 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.012154 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014497 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015942 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016725 |
|
||
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.009486 |
|
||
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.009486 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022362 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.006041 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022362 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.008535 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | -0.005921 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006484 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.010646 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008066 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.013456 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.010646 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006306 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013087 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006814 |
|
||
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.007000 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013087 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.024137 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.008274 |
|
||
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.007000 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.024137 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006814 |
|
||
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.007179 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.008198 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.006041 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022362 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022362 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.008535 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | 0.005921 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006484 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008066 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.013456 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.010646 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.010646 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006814 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006306 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013087 |
|
||
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.007000 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013087 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.008274 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.024137 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006814 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.007000 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.024137 |
|
||
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.007179 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.008198 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012338 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.011738 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.009397 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014497 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007320 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.013217 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006206 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.010989 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008662 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019789 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.008762 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.007148 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007411 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.010550 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.013694 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020573 |
|
||
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | -0.006935 |
|
||
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.006113 |
|
||
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006585 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006206 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.011738 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.009397 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.010550 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012338 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.013694 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.010989 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008662 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020573 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.008762 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.007148 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007411 |
|
||
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006585 |
|
||
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.006113 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014497 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019789 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007320 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.013217 |
|
||
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | 0.006935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
Printed all single excitations greater than 0.197881
|
||
|
||
Printed all double excitations greater than 0.005807
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.751581
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1696996832 4.6177632794
|
||
2 0.1992590724 5.4221151754
|
||
3 0.6580146607 17.9054897468
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.024941127440854
|
||
@@ 8 2 -108.995381738261386
|
||
@@ 8 3 -108.536626149970502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4524 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0855 % / 0.4621 %
|
||
|
||
||T1||/||T2|| : 13.4766
|
||
|
||
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 | | 0.701213 |
|
||
| 7 2 | 1 1 | 4 | | 0.701213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.017086 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.017086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.199452
|
||
|
||
|
||
Printed all double excitations greater than 0.014800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9427 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1057 % / 0.9515 %
|
||
|
||
||T1||/||T2|| : 9.6738
|
||
|
||
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 | | 0.700390 |
|
||
| 7 2 | 1 1 | 4 | | -0.700390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.033125 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.031872 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.033125 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.031872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.198940
|
||
|
||
|
||
Printed all double excitations greater than 0.020565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0735 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3731 % / 98.5534 %
|
||
|
||
||T1||/||T2|| : 0.1042
|
||
|
||
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 | | 0.041146 |
|
||
| 8 1 | 1 3 | 3 | | -0.093944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692745 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.020722
|
||
|
||
|
||
Printed all double excitations greater than 0.198924
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.658015
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171539 4.667801
|
||
2 0.201370 5.479551
|
||
3 0.661405 17.997742
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.661405
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171478 4.666152
|
||
2 0.201303 5.477732
|
||
3 0.661284 17.994463
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.661284
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171480 4.666211
|
||
2 0.201305 5.477797
|
||
3 0.661289 17.994576
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.533352301487042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4515 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0850 % / 0.4634 %
|
||
|
||
||T1||/||T2|| : 13.4659
|
||
|
||
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 | | 0.701168 |
|
||
| 7 2 | 1 1 | 4 | | 0.701168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.017036 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.017036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199451
|
||
|
||
|
||
Printed all double excitations greater than 0.014812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9486 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1053 % / 0.9461 %
|
||
|
||
||T1||/||T2|| : 9.7012
|
||
|
||
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 | | 0.700370 |
|
||
| 7 2 | 1 1 | 4 | | -0.700370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.032932 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.031481 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.032932 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.031481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.198946
|
||
|
||
|
||
Printed all double excitations greater than 0.020507
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0826 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3716 % / 98.5458 %
|
||
|
||
||T1||/||T2|| : 0.1046
|
||
|
||
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 | | 0.041415 |
|
||
| 8 1 | 1 3 | 3 | | -0.094321 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692671 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692671 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.020810
|
||
|
||
|
||
Printed all double excitations greater than 0.198914
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.201305
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.177861 4.839835
|
||
2 0.208755 5.680521
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.208755
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.177784 4.837746
|
||
2 0.208663 5.677996
|
||
|
||
Converged root to diff. 0.000093 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.985978291676560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4495 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0833 % / 0.4672 %
|
||
|
||
||T1||/||T2|| : 13.4412
|
||
|
||
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 | | 0.701005 |
|
||
| 7 2 | 1 1 | 4 | | 0.701005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016834 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.199449
|
||
|
||
|
||
Printed all double excitations greater than 0.014839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9718 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1033 % / 0.9249 %
|
||
|
||
||T1||/||T2|| : 9.8111
|
||
|
||
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 | | 0.700304 |
|
||
| 7 2 | 1 1 | 4 | | -0.700304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.032227 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.030023 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.032227 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.030023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198969
|
||
|
||
|
||
Printed all double excitations greater than 0.020280
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.177784
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178106 4.846500
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.178106
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178102 4.846412
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.016538428264269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4495 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0832 % / 0.4673 %
|
||
|
||
||T1||/||T2|| : 13.4408
|
||
|
||
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 | | 0.700999 |
|
||
| 7 2 | 1 1 | 4 | | 0.700999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016827 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.199449
|
||
|
||
|
||
Printed all double excitations greater than 0.014839
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.7830412909
|
||
Total MP2 energy: -109.2050312572
|
||
Total CC2 energy: -109.2229424393
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7752684 | 21.09613 | 170151.751 | 89.89 |
|
||
| ^1Ag | 2 | 0.9585741 | 26.08413 | 210382.697 | 66.53 |
|
||
| ^1Ag | 3 | 0.9810893 | 26.69680 | 215324.211 | 74.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7202244 | 19.59830 | 158070.976 | 96.97 |
|
||
| ^3Ag | 2 | 0.9353577 | 25.45238 | 205287.285 | 96.04 |
|
||
| ^3Ag | 3 | 0.9790539 | 26.64141 | 214877.493 | 89.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4837676 | 13.16399 | 106174.707 | 86.68 |
|
||
| ^1B3u | 2 | 0.9892516 | 26.91891 | 217115.638 | 86.65 |
|
||
| ^1B3u | 3 | 1.0431968 | 28.38683 | 228955.235 | 94.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3951476 | 10.75251 | 86724.864 | 97.27 |
|
||
| ^3B3u | 2 | 0.9652067 | 26.26461 | 211838.374 | 94.46 |
|
||
| ^3B3u | 3 | 1.0115200 | 27.52486 | 222002.983 | 98.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4837683 | 13.16401 | 106174.872 | 86.68 |
|
||
| ^1B2u | 2 | 0.9892517 | 26.91891 | 217115.644 | 86.65 |
|
||
| ^1B2u | 3 | 1.0431970 | 28.38683 | 228955.268 | 94.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3951475 | 10.75251 | 86724.844 | 97.27 |
|
||
| ^3B2u | 2 | 0.9652066 | 26.26461 | 211838.353 | 94.46 |
|
||
| ^3B2u | 3 | 1.0115201 | 27.52486 | 222002.991 | 98.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9810894 | 26.69680 | 215324.234 | 61.32 |
|
||
| ^1B1g | 2 | 0.9888304 | 26.90744 | 217023.182 | 62.71 |
|
||
| ^1B1g | 3 | 1.1336202 | 30.84738 | 248800.882 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9790537 | 26.64141 | 214877.458 | 89.51 |
|
||
| ^3B1g | 2 | 0.9877527 | 26.87812 | 216786.658 | 86.56 |
|
||
| ^3B1g | 3 | 1.1336201 | 30.84737 | 248800.859 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2913239 | 7.92733 | 63938.205 | 97.74 |
|
||
| ^1B1u | 2 | 0.4401835 | 11.97800 | 96609.100 | 97.20 |
|
||
| ^1B1u | 3 | 0.6747818 | 18.36175 | 148097.480 | 94.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1745143 | 4.74878 | 38301.465 | 99.51 |
|
||
| ^3B1u | 2 | 0.2217635 | 6.03449 | 48671.454 | 99.49 |
|
||
| ^3B1u | 3 | 0.5209488 | 14.17574 | 114335.040 | 98.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2558977 | 6.96333 | 56163.059 | 94.70 |
|
||
| ^1B2g | 2 | 0.6076708 | 16.53556 | 133368.313 | 97.80 |
|
||
| ^1B2g | 3 | 0.8415434 | 22.89956 | 184697.426 | 85.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2146710 | 5.84150 | 47114.840 | 98.59 |
|
||
| ^3B2g | 2 | 0.5528312 | 15.04330 | 121332.428 | 99.43 |
|
||
| ^3B2g | 3 | 0.8142254 | 22.15620 | 178701.825 | 97.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2558977 | 6.96333 | 56163.059 | 94.70 |
|
||
| ^1B3g | 2 | 0.6076708 | 16.53556 | 133368.313 | 97.80 |
|
||
| ^1B3g | 3 | 0.8415434 | 22.89956 | 184697.426 | 85.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2146710 | 5.84150 | 47114.840 | 98.59 |
|
||
| ^3B3g | 2 | 0.5528312 | 15.04330 | 121332.428 | 99.43 |
|
||
| ^3B3g | 3 | 0.8142254 | 22.15620 | 178701.825 | 97.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2647467 | 7.20412 | 58105.188 | 98.23 |
|
||
| ^1Au | 2 | 0.2913235 | 7.92732 | 63938.123 | 97.74 |
|
||
| ^1Au | 3 | 1.1488542 | 31.26191 | 252144.343 | 91.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2217571 | 6.03432 | 48670.049 | 99.49 |
|
||
| ^3Au | 2 | 0.2599837 | 7.07452 | 57059.835 | 99.30 |
|
||
| ^3Au | 3 | 1.1398562 | 31.01707 | 250169.519 | 97.91 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.4476740101
|
||
2 ^1Ag -108.2643683296
|
||
3 ^1Ag -108.2418531389
|
||
1 ^3Ag -108.5027180714
|
||
2 ^3Ag -108.2875847369
|
||
3 ^3Ag -108.2438885332
|
||
1 ^1B3u -108.7391748760
|
||
2 ^1B3u -108.2336907930
|
||
3 ^1B3u -108.1797456204
|
||
1 ^3B3u -108.8277948810
|
||
2 ^3B3u -108.2577357807
|
||
3 ^3B3u -108.2114224140
|
||
1 ^1B2u -108.7391741230
|
||
2 ^1B2u -108.2336907652
|
||
3 ^1B2u -108.1797454707
|
||
1 ^3B2u -108.8277949694
|
||
2 ^3B2u -108.2577358757
|
||
3 ^3B2u -108.2114223756
|
||
1 ^1B1g -108.2418530304
|
||
2 ^1B1g -108.2341120539
|
||
3 ^1B1g -108.0893221983
|
||
1 ^3B1g -108.2438886943
|
||
2 ^3B1g -108.2351897364
|
||
3 ^3B1g -108.0893223020
|
||
1 ^1B1u -108.9316185414
|
||
2 ^1B1u -108.7827589885
|
||
3 ^1B1u -108.5481606640
|
||
1 ^3B1u -109.0484281220
|
||
2 ^3B1u -109.0011789757
|
||
3 ^3B1u -108.7019936605
|
||
1 ^1B2g -108.9670447128
|
||
2 ^1B2g -108.6152716861
|
||
3 ^1B2g -108.3813990363
|
||
1 ^3B2g -109.0082714326
|
||
2 ^3B2g -108.6701112162
|
||
3 ^3B2g -108.4087170049
|
||
1 ^1B3g -108.9670447128
|
||
2 ^1B3g -108.6152716861
|
||
3 ^1B3g -108.3813990363
|
||
1 ^3B3g -109.0082714326
|
||
2 ^3B3g -108.6701112162
|
||
3 ^3B3g -108.4087170049
|
||
1 ^1Au -108.9581957213
|
||
2 ^1Au -108.9316189150
|
||
3 ^1Au -108.0740882700
|
||
1 ^3Au -109.0011853765
|
||
2 ^3Au -108.9629586980
|
||
3 ^3Au -108.0830862298
|
||
|
||
|
||
Total SCF energy: -108.7830412909
|
||
Total RSTAR energy: -109.2229424393
|
||
Total CCSD energy: -109.1685400390
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.4136565 | 11.25617 | 90787.100 | 0.56 |
|
||
| ^1Ag | 2 | 0.4806520 | 13.07921 | 105490.913 | 0.00 |
|
||
| ^1Ag | 3 | 0.5590987 | 15.21385 | 122707.976 | 0.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.4125873 | 11.22707 | 90552.437 | 0.13 |
|
||
| ^3Ag | 2 | 0.6103275 | 16.60786 | 133951.408 | 6.61 |
|
||
| ^3Ag | 3 | 0.6146786 | 16.72625 | 134906.353 | 6.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4350299 | 11.83777 | 95478.034 | 54.98 |
|
||
| ^1B3u | 2 | 0.5703359 | 15.51963 | 125174.269 | 34.69 |
|
||
| ^1B3u | 3 | 0.6089737 | 16.57102 | 133654.277 | 9.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3827361 | 10.41478 | 84000.869 | 95.82 |
|
||
| ^3B3u | 2 | 0.4672217 | 12.71375 | 102543.299 | 1.58 |
|
||
| ^3B3u | 3 | 0.5292008 | 14.40029 | 116146.144 | 13.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4350299 | 11.83777 | 95478.034 | 54.98 |
|
||
| ^1B2u | 2 | 0.5703359 | 15.51963 | 125174.270 | 34.69 |
|
||
| ^1B2u | 3 | 0.6089737 | 16.57102 | 133654.277 | 9.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3827361 | 10.41478 | 84000.869 | 95.82 |
|
||
| ^3B2u | 2 | 0.4672216 | 12.71375 | 102543.298 | 1.58 |
|
||
| ^3B2u | 3 | 0.5292008 | 14.40029 | 116146.152 | 13.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.4806519 | 13.07920 | 105490.893 | 0.00 |
|
||
| ^1B1g | 2 | 0.5590987 | 15.21385 | 122707.981 | 0.06 |
|
||
| ^1B1g | 3 | 0.5724615 | 15.57747 | 125640.769 | 2.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.4125873 | 11.22707 | 90552.435 | 0.13 |
|
||
| ^3B1g | 2 | 0.4719962 | 12.84367 | 103591.189 | 0.45 |
|
||
| ^3B1g | 3 | 0.5796649 | 15.77348 | 127221.741 | 2.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2550352 | 6.93986 | 55973.758 | 96.23 |
|
||
| ^1B1u | 2 | 0.4303916 | 11.71155 | 94460.033 | 96.51 |
|
||
| ^1B1u | 3 | 0.7002696 | 19.05530 | 153691.406 | 92.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1214174 | 3.30393 | 26648.032 | 99.50 |
|
||
| ^3B1u | 2 | 0.1834034 | 4.99066 | 40252.401 | 99.44 |
|
||
| ^3B1u | 3 | 0.5026416 | 13.67757 | 110317.078 | 98.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2440687 | 6.64145 | 53566.886 | 94.31 |
|
||
| ^1B2g | 2 | 0.5675422 | 15.44361 | 124561.108 | 95.15 |
|
||
| ^1B2g | 3 | 0.7058922 | 19.20830 | 154925.420 | 46.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1971916 | 5.36586 | 43278.557 | 98.80 |
|
||
| ^3B2g | 2 | 0.5134337 | 13.97124 | 112685.665 | 99.04 |
|
||
| ^3B2g | 3 | 0.6904370 | 18.78775 | 151533.407 | 43.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2440687 | 6.64145 | 53566.886 | 94.31 |
|
||
| ^1B3g | 2 | 0.5675422 | 15.44361 | 124561.108 | 95.15 |
|
||
| ^1B3g | 3 | 0.7058922 | 19.20830 | 154925.420 | 46.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1971916 | 5.36586 | 43278.557 | 98.80 |
|
||
| ^3B3g | 2 | 0.5134337 | 13.97124 | 112685.665 | 99.04 |
|
||
| ^3B3g | 3 | 0.6904370 | 18.78775 | 151533.407 | 43.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2345824 | 6.38331 | 51484.896 | 97.61 |
|
||
| ^1Au | 2 | 0.2550354 | 6.93987 | 55973.793 | 96.23 |
|
||
| ^1Au | 3 | 0.9390543 | 25.55297 | 206098.586 | 0.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1834035 | 4.99066 | 40252.420 | 99.44 |
|
||
| ^3Au | 2 | 0.2197734 | 5.98034 | 48234.691 | 99.04 |
|
||
| ^3Au | 3 | 0.7515812 | 20.45157 | 164953.015 | 1.43 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.7548835693
|
||
2 ^1Ag -108.6878880682
|
||
3 ^1Ag -108.6094413593
|
||
1 ^3Ag -108.7559527733
|
||
2 ^3Ag -108.5582125118
|
||
3 ^3Ag -108.5538614601
|
||
1 ^1B3u -108.7335101045
|
||
2 ^1B3u -108.5982040976
|
||
3 ^1B3u -108.5595663390
|
||
1 ^3B3u -108.7858039168
|
||
2 ^3B3u -108.7013183845
|
||
3 ^3B3u -108.6393392645
|
||
1 ^1B2u -108.7335101045
|
||
2 ^1B2u -108.5982040962
|
||
3 ^1B2u -108.5595663398
|
||
1 ^3B2u -108.7858039126
|
||
2 ^3B2u -108.7013183917
|
||
3 ^3B2u -108.6393392256
|
||
1 ^1B1g -108.6878881595
|
||
2 ^1B1g -108.6094413347
|
||
3 ^1B1g -108.5960785689
|
||
1 ^3B1g -108.7559527829
|
||
2 ^3B1g -108.6965438504
|
||
3 ^3B1g -108.5888751317
|
||
1 ^1B1u -108.9135048292
|
||
2 ^1B1u -108.7381484551
|
||
3 ^1B1u -108.4682704624
|
||
1 ^3B1u -109.0471226698
|
||
2 ^3B1u -108.9851366045
|
||
3 ^3B1u -108.6658984433
|
||
1 ^1B2g -108.9244713479
|
||
2 ^1B2g -108.6009978677
|
||
3 ^1B2g -108.4626478802
|
||
1 ^3B2g -108.9713484215
|
||
2 ^3B2g -108.6551063679
|
||
3 ^3B2g -108.4781030272
|
||
1 ^1B3g -108.9244713479
|
||
2 ^1B3g -108.6009978677
|
||
3 ^1B3g -108.4626478802
|
||
1 ^3B3g -108.9713484215
|
||
2 ^3B3g -108.6551063679
|
||
3 ^3B3g -108.4781030272
|
||
1 ^1Au -108.9339575925
|
||
2 ^1Au -108.9135046695
|
||
3 ^1Au -108.2294857753
|
||
1 ^3Au -108.9851365163
|
||
2 ^3Au -108.9487666151
|
||
3 ^3Au -108.4169587941
|
||
|
||
|
||
Total SCF energy: -108.7830412909
|
||
Total RSTAR energy: -109.1685400390
|
||
Total CC3 energy: -109.1946408106
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.3544222 | 9.64432 | 77786.691 | 0.42 |
|
||
| ^1Ag | 2 | 0.4285998 | 11.66279 | 94066.778 | 0.00 |
|
||
| ^1Ag | 3 | 0.4888293 | 13.30172 | 107285.624 | 0.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.3568521 | 9.71044 | 78319.991 | 0.11 |
|
||
| ^3Ag | 2 | 0.5358569 | 14.58141 | 117606.998 | 2.69 |
|
||
| ^3Ag | 3 | 0.5365038 | 14.59901 | 117748.976 | 3.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3886885 | 10.57675 | 85307.266 | 29.13 |
|
||
| ^1B3u | 2 | 0.4721988 | 12.84918 | 103635.667 | 0.03 |
|
||
| ^1B3u | 3 | 0.5092520 | 13.85745 | 111767.902 | 24.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3693768 | 10.05125 | 81068.830 | 84.11 |
|
||
| ^3B3u | 2 | 0.3889297 | 10.58332 | 85360.205 | 11.87 |
|
||
| ^3B3u | 3 | 0.4468983 | 12.16072 | 98082.838 | 49.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3886885 | 10.57675 | 85307.266 | 29.13 |
|
||
| ^1B2u | 2 | 0.4721988 | 12.84918 | 103635.654 | 0.03 |
|
||
| ^1B2u | 3 | 0.5092642 | 13.85778 | 111770.575 | 24.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3693768 | 10.05125 | 81068.835 | 84.11 |
|
||
| ^3B2u | 2 | 0.3889297 | 10.58332 | 85360.205 | 11.87 |
|
||
| ^3B2u | 3 | 0.4468984 | 12.16072 | 98082.858 | 49.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.4285992 | 11.66278 | 94066.642 | 0.00 |
|
||
| ^1B1g | 2 | 0.4888298 | 13.30174 | 107285.740 | 0.04 |
|
||
| ^1B1g | 3 | 0.5076893 | 13.81493 | 111424.929 | 0.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.3568535 | 9.71048 | 78320.284 | 0.11 |
|
||
| ^3B1g | 2 | 0.4085778 | 11.11797 | 89672.467 | 0.33 |
|
||
| ^3B1g | 3 | 0.4907319 | 13.35350 | 107703.211 | 0.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2407739 | 6.55179 | 52843.757 | 96.33 |
|
||
| ^1B1u | 2 | 0.3754561 | 10.21668 | 82403.082 | 96.79 |
|
||
| ^1B1u | 3 | 0.6545950 | 17.81244 | 143666.993 | 90.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1231016 | 3.34976 | 27017.673 | 99.48 |
|
||
| ^3B1u | 2 | 0.1781020 | 4.84640 | 39088.871 | 99.45 |
|
||
| ^3B1u | 3 | 0.4960851 | 13.49916 | 108878.095 | 98.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2382126 | 6.48209 | 52281.624 | 93.45 |
|
||
| ^1B2g | 2 | 0.5497953 | 14.96069 | 120666.110 | 92.61 |
|
||
| ^1B2g | 3 | 0.6412606 | 17.44959 | 140740.436 | 33.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1928927 | 5.24888 | 42335.057 | 98.67 |
|
||
| ^3B2g | 2 | 0.5009782 | 13.63231 | 109952.002 | 98.72 |
|
||
| ^3B2g | 3 | 0.6061973 | 16.49547 | 133044.938 | 14.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2382126 | 6.48209 | 52281.624 | 93.45 |
|
||
| ^1B3g | 2 | 0.5497953 | 14.96069 | 120666.110 | 92.61 |
|
||
| ^1B3g | 3 | 0.6412606 | 17.44959 | 140740.436 | 33.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1928927 | 5.24888 | 42335.057 | 98.67 |
|
||
| ^3B3g | 2 | 0.5009782 | 13.63231 | 109952.002 | 98.72 |
|
||
| ^3B3g | 3 | 0.6061973 | 16.49547 | 133044.938 | 14.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2225044 | 6.05465 | 48834.073 | 97.89 |
|
||
| ^1Au | 2 | 0.2407746 | 6.55181 | 52843.920 | 96.33 |
|
||
| ^1Au | 3 | 0.8185664 | 22.27433 | 179654.566 | 0.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1781024 | 4.84641 | 39088.954 | 99.45 |
|
||
| ^3Au | 2 | 0.2086625 | 5.67800 | 45796.129 | 98.97 |
|
||
| ^3Au | 3 | 0.6612885 | 17.99458 | 145136.050 | 1.08 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8402185656
|
||
2 ^1Ag -108.7660410320
|
||
3 ^1Ag -108.7058115347
|
||
1 ^3Ag -108.8377886718
|
||
2 ^3Ag -108.6587838938
|
||
3 ^3Ag -108.6581369965
|
||
1 ^1B3u -108.8059523052
|
||
2 ^1B3u -108.7224419631
|
||
3 ^1B3u -108.6853887732
|
||
1 ^3B3u -108.8252640388
|
||
2 ^3B3u -108.8057110957
|
||
3 ^3B3u -108.7477425154
|
||
1 ^1B2u -108.8059523048
|
||
2 ^1B2u -108.7224420233
|
||
3 ^1B2u -108.6853765933
|
||
1 ^3B2u -108.8252640153
|
||
2 ^3B2u -108.8057110969
|
||
3 ^3B2u -108.7477424228
|
||
1 ^1B1g -108.7660416477
|
||
2 ^1B1g -108.7058110055
|
||
3 ^1B1g -108.6869514736
|
||
1 ^3B1g -108.8377873365
|
||
2 ^3B1g -108.7860629859
|
||
3 ^3B1g -108.7039088697
|
||
1 ^1B1u -108.9538669340
|
||
2 ^1B1u -108.8191847417
|
||
3 ^1B1u -108.5400458187
|
||
1 ^3B1u -109.0715392336
|
||
2 ^3B1u -109.0165388081
|
||
3 ^3B1u -108.6985557029
|
||
1 ^1B2g -108.9564282023
|
||
2 ^1B2g -108.6448455533
|
||
3 ^1B2g -108.5533801964
|
||
1 ^3B2g -109.0017480945
|
||
2 ^3B2g -108.6936626251
|
||
3 ^3B2g -108.5884434635
|
||
1 ^1B3g -108.9564282023
|
||
2 ^1B3g -108.6448455533
|
||
3 ^1B3g -108.5533801964
|
||
1 ^3B3g -109.0017480945
|
||
2 ^3B3g -108.6936626251
|
||
3 ^3B3g -108.5884434635
|
||
1 ^1Au -108.9721363989
|
||
2 ^1Au -108.9538661936
|
||
3 ^1Au -108.3760743703
|
||
1 ^3Au -109.0165384283
|
||
2 ^3Au -108.9859782917
|
||
3 ^3Au -108.5333523015
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1906.142 416.221
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:33:00 2019
|
||
Host name : nazare086.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 31 minutes 46 seconds
|
||
Total wall time used in DALTON: 6 minutes 56 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:33:00 2019
|
||
Host name : nazare086.cluster
|