17822 lines
810 KiB
Plaintext
17822 lines
810 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Jan 22 20:05:39 2020
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Host name : nazare063.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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||
Processor | x86_64
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64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 2.200
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 9.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 1.10000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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* Character table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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B2g | 1 -1 1 -1 1 -1 1 -1
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B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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* Direct product table
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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B2u | B2u B1g Ag B3u B3g Au B1u B2g
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B1g | B1g B2u B3u Ag Au B3g B2g B1u
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||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
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B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 166 140
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.1000000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 F x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 F y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 F z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 F x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 F y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
F _1 F _2
|
||
------ ------
|
||
F _1: 0.000000
|
||
F _2: 1.164190 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 1.164190
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 12.874629 0.000000 1.000000 0.000000
|
||
IC 12.874629 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 39253.87 MHz ( 1.309368 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 36.818181818182 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F s 7 + 8
|
||
5 F s 9 + 10
|
||
6 F pz 15 - 16
|
||
7 F pz 21 - 22
|
||
8 F pz 27 - 28
|
||
9 F pz 33 - 34
|
||
10 F dxx 35 + 36
|
||
11 F dyy 41 + 42
|
||
12 F dzz 45 + 46
|
||
13 F dxx 47 + 48
|
||
14 F dyy 53 + 54
|
||
15 F dzz 57 + 58
|
||
16 F dxx 59 + 60
|
||
17 F dyy 65 + 66
|
||
18 F dzz 69 + 70
|
||
19 F fxxz 75 - 76
|
||
20 F fyyz 85 - 86
|
||
21 F fzzz 89 - 90
|
||
22 F fxxz 95 - 96
|
||
23 F fyyz 105 - 106
|
||
24 F fzzz 109 - 110
|
||
25 F g500 111 + 112
|
||
26 F g500 117 + 118
|
||
27 F g500 121 + 122
|
||
28 F g500 131 + 132
|
||
29 F g500 135 + 136
|
||
30 F g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 F px 11 + 12
|
||
32 F px 17 + 18
|
||
33 F px 23 + 24
|
||
34 F px 29 + 30
|
||
35 F dxz 39 - 40
|
||
36 F dxz 51 - 52
|
||
37 F dxz 63 - 64
|
||
38 F fxxx 71 + 72
|
||
39 F fxyy 77 + 78
|
||
40 F fxzz 81 + 82
|
||
41 F fxxx 91 + 92
|
||
42 F fxyy 97 + 98
|
||
43 F fxzz 101 + 102
|
||
44 F g500 115 - 116
|
||
45 F g500 125 - 126
|
||
46 F g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 F py 13 + 14
|
||
48 F py 19 + 20
|
||
49 F py 25 + 26
|
||
50 F py 31 + 32
|
||
51 F dyz 43 - 44
|
||
52 F dyz 55 - 56
|
||
53 F dyz 67 - 68
|
||
54 F fxxy 73 + 74
|
||
55 F fyyy 83 + 84
|
||
56 F fyzz 87 + 88
|
||
57 F fxxy 93 + 94
|
||
58 F fyyy 103 + 104
|
||
59 F fyzz 107 + 108
|
||
60 F g500 119 - 120
|
||
61 F g500 133 - 134
|
||
62 F g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 F dxy 37 + 38
|
||
64 F dxy 49 + 50
|
||
65 F dxy 61 + 62
|
||
66 F fxyz 79 - 80
|
||
67 F fxyz 99 - 100
|
||
68 F g500 113 + 114
|
||
69 F g500 123 + 124
|
||
70 F g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 F s 1 - 2
|
||
72 F s 3 - 4
|
||
73 F s 5 - 6
|
||
74 F s 7 - 8
|
||
75 F s 9 - 10
|
||
76 F pz 15 + 16
|
||
77 F pz 21 + 22
|
||
78 F pz 27 + 28
|
||
79 F pz 33 + 34
|
||
80 F dxx 35 - 36
|
||
81 F dyy 41 - 42
|
||
82 F dzz 45 - 46
|
||
83 F dxx 47 - 48
|
||
84 F dyy 53 - 54
|
||
85 F dzz 57 - 58
|
||
86 F dxx 59 - 60
|
||
87 F dyy 65 - 66
|
||
88 F dzz 69 - 70
|
||
89 F fxxz 75 + 76
|
||
90 F fyyz 85 + 86
|
||
91 F fzzz 89 + 90
|
||
92 F fxxz 95 + 96
|
||
93 F fyyz 105 + 106
|
||
94 F fzzz 109 + 110
|
||
95 F g500 111 - 112
|
||
96 F g500 117 - 118
|
||
97 F g500 121 - 122
|
||
98 F g500 131 - 132
|
||
99 F g500 135 - 136
|
||
100 F g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 F px 11 - 12
|
||
102 F px 17 - 18
|
||
103 F px 23 - 24
|
||
104 F px 29 - 30
|
||
105 F dxz 39 + 40
|
||
106 F dxz 51 + 52
|
||
107 F dxz 63 + 64
|
||
108 F fxxx 71 - 72
|
||
109 F fxyy 77 - 78
|
||
110 F fxzz 81 - 82
|
||
111 F fxxx 91 - 92
|
||
112 F fxyy 97 - 98
|
||
113 F fxzz 101 - 102
|
||
114 F g500 115 + 116
|
||
115 F g500 125 + 126
|
||
116 F g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 F py 13 - 14
|
||
118 F py 19 - 20
|
||
119 F py 25 - 26
|
||
120 F py 31 - 32
|
||
121 F dyz 43 + 44
|
||
122 F dyz 55 + 56
|
||
123 F dyz 67 + 68
|
||
124 F fxxy 73 - 74
|
||
125 F fyyy 83 - 84
|
||
126 F fyzz 87 - 88
|
||
127 F fxxy 93 - 94
|
||
128 F fyyy 103 - 104
|
||
129 F fyzz 107 - 108
|
||
130 F g500 119 + 120
|
||
131 F g500 133 + 134
|
||
132 F g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 F dxy 37 - 38
|
||
134 F dxy 49 - 50
|
||
135 F dxy 61 - 62
|
||
136 F fxyz 79 + 80
|
||
137 F fxyz 99 + 100
|
||
138 F g500 113 - 114
|
||
139 F g500 123 - 124
|
||
140 F g500 127 - 128
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
|
||
HERMIT - Megabytes written: 71.348
|
||
|
||
Time used in TWOINT is 2.43 seconds
|
||
Total CPU time used in HERMIT: 2.64 seconds
|
||
Total wall time used in HERMIT: 0.67 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-26.391465 -1.938391 -0.768459
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.840192
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.840192
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.392756 -1.391026 -0.488304
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.619808
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.619808
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:05:40 2020
|
||
Host name : nazare063.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
|
||
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.23 seconds
|
||
WALL time used in FORMSUP is 0.23 seconds
|
||
@ 1 -198.479199533 3.08D+00 -1.98D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.997272
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.720345514 6.83D-01 -2.41D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.993595
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.734892259 1.51D-01 -1.45D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.997924
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.736192675 4.89D-02 -1.30D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.996359
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.736302609 7.41D-03 -1.10D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.996781
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.736305391 8.89D-04 -2.78D-06 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.996729
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.736305444 1.04D-04 -5.28D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.996733
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.736305445 1.03D-05 -7.45D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.996732
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.736305445 9.76D-07 -7.39D-12 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.736305444891 9.76D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 3 1 1 0 2 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -26.40093198 -1.95019314 -0.85411412 0.45932582 0.62921862
|
||
1.37954700 1.92789956 2.03051237 2.57980109 4.08401232
|
||
4.64552950 5.04402687 5.18702925 5.19902301 6.78855810
|
||
10.63324937 11.10395930 11.86371512 11.90605786 14.69803842
|
||
14.86529085 15.12996874 15.13714159
|
||
|
||
2 B3u -0.88844150 0.54687409 1.53093865 2.08027848 4.20869297
|
||
4.28250507 5.12414170 5.64333385 11.30661721 11.52839618
|
||
14.33910924 14.76037361 15.08988177 15.94690158 31.17569342
|
||
33.83054159
|
||
|
||
3 B2u -0.88844150 0.54687409 1.53093865 2.08027848 4.20869297
|
||
4.28250507 5.12414170 5.64333385 11.30661721 11.52839618
|
||
14.33910924 14.76037361 15.08988177 15.94690158 31.17569342
|
||
33.83054159
|
||
|
||
4 B1g 1.37954700 4.08401232 5.18702925 11.10395930 11.86371512
|
||
14.86529085 15.12996874 31.16424701
|
||
|
||
5 B1u -26.40042377 -1.41399076 0.31228639 0.60027431 0.95275859
|
||
1.81257622 1.97696709 2.42537258 3.95340115 4.74630273
|
||
5.24731671 5.37883549 5.51940484 6.91050298 8.43345506
|
||
11.48984541 11.94843148 13.12808101 13.21609001 14.58876499
|
||
14.96226038 15.67230146
|
||
|
||
6 B2g -0.59919777 0.67422510 2.16216910 2.52487523 4.68370164
|
||
5.22676185 5.59298491 6.75912173 12.23784412 13.80916634
|
||
14.36844628 15.26286191 15.71241768 16.93157710 31.77734723
|
||
34.30575849
|
||
|
||
7 B3g -0.59919777 0.67422510 2.16216910 2.52487523 4.68370164
|
||
5.22676185 5.59298491 6.75912173 12.23784412 13.80916634
|
||
14.36844628 15.26286191 15.71241768 16.93157710 31.77734723
|
||
34.30575849
|
||
|
||
8 Au 1.81257622 5.24731671 5.51940484 11.94843148 13.21609001
|
||
14.96226038 15.67230146 31.44084644
|
||
|
||
E(LUMO) : 0.31228639 au (symmetry 5)
|
||
- E(HOMO) : -0.59919777 au (symmetry 7)
|
||
------------------------------------------
|
||
gap : 0.91148416 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.594 0.319
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.736305444891
|
||
@ Nuclear repulsion: 36.818181818182
|
||
@ Electronic energy: -235.554487263073
|
||
|
||
@ Final gradient norm: 0.000000975581
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:05:40 2020
|
||
Host name : nazare063.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7084 -0.0079 0.0035 0.0867 -0.0153 -0.0000 0.1940
|
||
2 F :s 0.0052 0.6235 0.2227 0.0613 -0.0314 -0.0000 1.1033
|
||
3 F :s -0.0001 0.0049 -0.0201 -0.8712 0.2132 -0.0000 -2.0214
|
||
4 F :s -0.0016 -0.0123 0.0162 0.0626 -0.0141 0.0000 2.0691
|
||
5 F :s -0.0020 -0.0635 0.1640 3.0741 -0.4116 0.0000 3.2961
|
||
6 F :pz -0.0072 -0.1696 0.6484 -0.1250 -0.1839 -0.0000 -0.0727
|
||
7 F :pz 0.0036 -0.0118 -0.0037 0.1089 0.5555 -0.0000 -0.5886
|
||
8 F :pz 0.0042 0.0281 0.0039 -0.5574 -2.5309 0.0000 2.4111
|
||
9 F :pz 0.0016 0.0314 -0.0446 0.2592 1.4552 0.0000 -0.7126
|
||
10 F :dxx -0.0005 0.0008 0.0010 -0.0315 0.0050 0.0042 -0.0679
|
||
11 F :dyy -0.0005 0.0008 0.0010 -0.0315 0.0050 -0.0042 -0.0679
|
||
12 F :dzz -0.0001 0.0029 -0.0030 -0.0318 0.0077 0.0000 -0.0582
|
||
13 F :dxx 0.0010 -0.0026 0.0008 -0.0582 0.0090 0.0262 -0.1535
|
||
14 F :dyy 0.0010 -0.0026 0.0008 -0.0582 0.0090 -0.0262 -0.1535
|
||
15 F :dzz -0.0008 0.0049 -0.0091 -0.0667 0.0349 -0.0000 -0.1396
|
||
16 F :dxx 0.0000 0.0008 -0.0092 -0.5761 0.1573 0.3314 -1.2810
|
||
17 F :dyy 0.0000 0.0008 -0.0092 -0.5761 0.1573 -0.3314 -1.2810
|
||
18 F :dzz 0.0001 0.0102 -0.0278 -0.5784 0.1384 -0.0000 -0.8843
|
||
19 F :fxxz -0.0001 0.0004 -0.0005 0.0032 0.0134 -0.0003 -0.0103
|
||
20 F :fyyz -0.0001 0.0004 -0.0005 0.0032 0.0134 0.0003 -0.0103
|
||
21 F :fzzz -0.0001 -0.0006 0.0011 0.0034 0.0102 0.0000 -0.0081
|
||
22 F :fxxz -0.0002 -0.0012 -0.0032 0.0536 0.2712 -0.0052 -0.2700
|
||
23 F :fyyz -0.0002 -0.0012 -0.0032 0.0536 0.2712 0.0052 -0.2700
|
||
24 F :fzzz -0.0002 -0.0052 0.0021 0.0588 0.2617 -0.0000 -0.2606
|
||
25 F :g500 -0.0001 0.0002 -0.0001 -0.0106 0.0022 -0.0067 -0.0217
|
||
26 F :g500 -0.0003 0.0005 -0.0001 -0.0212 0.0043 -0.0000 -0.0434
|
||
27 F :g500 -0.0001 0.0005 -0.0002 -0.0205 0.0045 -0.0069 -0.0491
|
||
28 F :g500 -0.0001 0.0002 -0.0001 -0.0106 0.0022 0.0067 -0.0217
|
||
29 F :g500 -0.0001 0.0005 -0.0002 -0.0205 0.0045 0.0069 -0.0491
|
||
30 F :g500 0.0000 0.0009 -0.0008 -0.0105 0.0031 0.0000 -0.0258
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s -0.1232 -0.0334 0.0000 -0.0336 0.4020 -0.0000
|
||
2 F :s -0.7672 -0.2447 0.0000 0.1890 0.8810 -0.0000
|
||
3 F :s 1.1203 0.4999 -0.0000 0.8187 -5.6212 0.0000
|
||
4 F :s -1.5377 -1.6406 0.0000 -1.8777 9.3177 -0.0000
|
||
5 F :s -1.4289 0.2086 -0.0000 0.0514 2.9214 -0.0000
|
||
6 F :pz -0.4088 0.4382 -0.0000 -0.6542 -0.0842 0.0000
|
||
7 F :pz -1.1573 1.5392 0.0000 0.3486 -0.2109 0.0000
|
||
8 F :pz 5.1811 -5.5535 -0.0000 -0.8051 0.7549 -0.0000
|
||
9 F :pz -0.9446 0.2046 0.0000 -0.0082 -0.1082 -0.0000
|
||
10 F :dxx 0.0369 0.0144 -0.0067 0.0552 -0.1638 0.0733
|
||
11 F :dyy 0.0369 0.0144 0.0067 0.0552 -0.1638 -0.0733
|
||
12 F :dzz 0.0421 0.0024 -0.0000 -0.0499 -0.1828 0.0000
|
||
13 F :dxx 0.0684 0.0048 0.0080 0.0637 -0.4072 0.0190
|
||
14 F :dyy 0.0684 0.0048 -0.0080 0.0637 -0.4072 -0.0190
|
||
15 F :dzz 0.0971 0.1136 -0.0000 0.0582 -0.4753 0.0000
|
||
16 F :dxx 0.4191 -0.0920 0.0816 -0.0838 -1.5031 -0.2222
|
||
17 F :dyy 0.4191 -0.0920 -0.0816 -0.0838 -1.5031 0.2222
|
||
18 F :dzz 0.8663 0.6609 -0.0000 0.4769 -1.4999 0.0000
|
||
19 F :fxxz -0.0252 0.0213 -0.0287 0.0056 -0.0014 -0.0039
|
||
20 F :fyyz -0.0252 0.0213 0.0287 0.0056 -0.0014 0.0039
|
||
21 F :fzzz -0.0224 0.0205 0.0000 0.0104 0.0027 -0.0000
|
||
22 F :fxxz -0.5515 0.6549 0.3266 0.1315 -0.1500 0.0282
|
||
23 F :fyyz -0.5515 0.6549 -0.3266 0.1315 -0.1500 -0.0282
|
||
24 F :fzzz -0.5505 0.6647 0.0000 0.2283 -0.0406 0.0000
|
||
25 F :g500 0.0158 0.0121 -0.0058 0.0295 -0.0582 0.0472
|
||
26 F :g500 0.0317 0.0242 -0.0000 0.0590 -0.1163 0.0000
|
||
27 F :g500 0.0211 -0.0027 -0.0092 -0.0183 -0.1266 0.0545
|
||
28 F :g500 0.0158 0.0121 0.0058 0.0295 -0.0582 -0.0472
|
||
29 F :g500 0.0211 -0.0027 0.0092 -0.0183 -0.1266 -0.0545
|
||
30 F :g500 0.0082 -0.0093 0.0000 -0.0352 -0.0720 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.6733 0.3089 0.1900 -0.7131 0.2505 0.0000 -0.5618
|
||
2 F :px -0.0038 -0.4983 0.0054 -1.6209 -0.2719 -0.0000 1.2552
|
||
3 F :px 0.0021 2.3691 0.0292 6.9636 1.4150 0.0000 -6.7821
|
||
4 F :px -0.0373 -1.0601 -0.0565 -0.6646 -0.2209 -0.0000 0.6513
|
||
5 F :dxz -0.0034 -0.0022 0.0100 0.0012 0.0701 -0.0000 0.0322
|
||
6 F :dxz -0.0050 -0.0010 0.0670 0.0164 0.0039 0.0000 0.0139
|
||
7 F :dxz -0.0158 -0.0196 0.6292 0.1338 -0.3096 0.0000 -0.1204
|
||
8 F :fxxx -0.0001 -0.0127 0.0010 -0.0324 -0.0201 0.0140 0.0701
|
||
9 F :fxyy -0.0001 -0.0127 0.0010 -0.0324 -0.0201 -0.0419 0.0701
|
||
10 F :fxzz 0.0013 -0.0108 -0.0028 -0.0317 0.0019 0.0000 0.0766
|
||
11 F :fxxx -0.0012 -0.2473 -0.0004 -0.7585 -0.1410 -0.1461 1.0451
|
||
12 F :fxyy -0.0012 -0.2473 -0.0004 -0.7585 -0.1410 0.4384 1.0451
|
||
13 F :fxzz 0.0042 -0.2479 0.0180 -0.7654 -0.5198 -0.0000 0.9205
|
||
14 F :g500 -0.0005 0.0008 -0.0129 -0.0007 0.0523 0.0026 0.0172
|
||
15 F :g500 -0.0005 0.0008 -0.0129 -0.0007 0.0523 -0.0079 0.0172
|
||
16 F :g500 -0.0013 -0.0010 -0.0119 -0.0033 0.0492 -0.0000 0.0214
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :px 0.0088 -0.3220 -0.0000 5.3131
|
||
2 F :px -0.0931 0.0781 0.0000 -2.5312
|
||
3 F :px 0.3639 1.0139 0.0000 -5.7508
|
||
4 F :px 0.0024 0.0076 0.0000 -1.0881
|
||
5 F :dxz 0.1436 -0.0213 0.0000 -0.0193
|
||
6 F :dxz -0.0486 0.5600 -0.0000 0.2694
|
||
7 F :dxz -0.4383 -0.0722 -0.0000 -0.0040
|
||
8 F :fxxx 0.0011 -0.0434 -0.0025 0.0357
|
||
9 F :fxyy 0.0011 -0.0434 0.0074 0.0357
|
||
10 F :fxzz -0.0264 0.0727 0.0000 0.0748
|
||
11 F :fxxx -0.1520 -0.1139 -0.0070 0.5657
|
||
12 F :fxyy -0.1520 -0.1139 0.0210 0.5657
|
||
13 F :fxzz 0.2154 -0.1792 -0.0000 0.5289
|
||
14 F :g500 0.0839 0.0964 -0.1420 -0.0309
|
||
15 F :g500 0.0839 0.0964 0.4260 -0.0309
|
||
16 F :g500 0.1134 -0.2477 0.0000 -0.0327
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.6733 0.3089 0.1900 -0.7131 0.2505 -0.0000 -0.5618
|
||
2 F :py -0.0038 -0.4983 0.0054 -1.6209 -0.2719 0.0000 1.2552
|
||
3 F :py 0.0021 2.3691 0.0292 6.9636 1.4150 0.0000 -6.7821
|
||
4 F :py -0.0373 -1.0601 -0.0565 -0.6646 -0.2209 0.0000 0.6513
|
||
5 F :dyz -0.0034 -0.0022 0.0100 0.0012 0.0701 0.0000 0.0322
|
||
6 F :dyz -0.0050 -0.0010 0.0670 0.0164 0.0039 -0.0000 0.0139
|
||
7 F :dyz -0.0158 -0.0196 0.6292 0.1338 -0.3096 0.0000 -0.1204
|
||
8 F :fxxy -0.0001 -0.0127 0.0010 -0.0324 -0.0201 -0.0419 0.0701
|
||
9 F :fyyy -0.0001 -0.0127 0.0010 -0.0324 -0.0201 0.0140 0.0701
|
||
10 F :fyzz 0.0013 -0.0108 -0.0028 -0.0317 0.0019 -0.0000 0.0766
|
||
11 F :fxxy -0.0012 -0.2473 -0.0004 -0.7585 -0.1410 0.4384 1.0451
|
||
12 F :fyyy -0.0012 -0.2473 -0.0004 -0.7585 -0.1410 -0.1461 1.0451
|
||
13 F :fyzz 0.0042 -0.2479 0.0180 -0.7654 -0.5198 -0.0000 0.9205
|
||
14 F :g500 -0.0005 0.0008 -0.0129 -0.0007 0.0523 -0.0079 0.0172
|
||
15 F :g500 -0.0005 0.0008 -0.0129 -0.0007 0.0523 0.0026 0.0172
|
||
16 F :g500 -0.0013 -0.0010 -0.0119 -0.0033 0.0492 0.0000 0.0214
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :py 0.0088 -0.3220 -0.0000 5.3131
|
||
2 F :py -0.0931 0.0781 0.0000 -2.5312
|
||
3 F :py 0.3639 1.0139 0.0000 -5.7508
|
||
4 F :py 0.0024 0.0076 0.0000 -1.0881
|
||
5 F :dyz 0.1436 -0.0213 0.0000 -0.0193
|
||
6 F :dyz -0.0486 0.5600 -0.0000 0.2694
|
||
7 F :dyz -0.4383 -0.0722 -0.0000 -0.0040
|
||
8 F :fxxy 0.0011 -0.0434 0.0074 0.0357
|
||
9 F :fyyy 0.0011 -0.0434 -0.0025 0.0357
|
||
10 F :fyzz -0.0264 0.0727 0.0000 0.0748
|
||
11 F :fxxy -0.1520 -0.1139 0.0210 0.5657
|
||
12 F :fyyy -0.1520 -0.1139 -0.0070 0.5657
|
||
13 F :fyzz 0.2154 -0.1792 -0.0000 0.5289
|
||
14 F :g500 0.0839 0.0964 0.4260 -0.0309
|
||
15 F :g500 0.0839 0.0964 -0.1420 -0.0309
|
||
16 F :g500 0.1134 -0.2477 0.0000 -0.0327
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :dxy 0.0084 -0.0134 0.1467 -0.0059 0.0000 -0.1790 -0.0409
|
||
2 F :dxy 0.0524 0.0160 0.0381 -0.1399 -0.0000 3.9001 0.9803
|
||
3 F :dxy 0.6629 0.1632 -0.4444 0.0004 -0.0000 0.1054 -0.0041
|
||
4 F :fxyz -0.0006 -0.0573 -0.0077 -0.0173 0.0000 -0.1989 0.7867
|
||
5 F :fxyz -0.0104 0.6531 0.0564 0.0858 -0.0000 0.0785 -0.3059
|
||
6 F :g500 -0.0135 -0.0117 0.0945 -0.0596 -0.2038 -0.4977 -0.1244
|
||
7 F :g500 -0.0135 -0.0117 0.0945 -0.0596 0.2038 -0.4977 -0.1244
|
||
8 F :g500 -0.0138 -0.0183 0.1090 0.4536 0.0000 -0.4696 -0.1242
|
||
|
||
Orbital 8
|
||
1 F :dxy -3.7844
|
||
2 F :dxy 15.3286
|
||
3 F :dxy -0.4267
|
||
6 F :g500 -1.6349
|
||
7 F :g500 -1.6349
|
||
8 F :g500 -1.6424
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7084 -0.0037 0.0041 -0.0306 0.0977 -0.0000 -0.0907
|
||
2 F :s 0.0052 0.6955 -0.3075 -0.1841 0.1330 -0.0000 -0.4932
|
||
3 F :s -0.0001 0.0069 0.0614 0.0879 -1.3835 -0.0000 0.3154
|
||
4 F :s -0.0012 0.0108 -0.0118 0.1255 -1.2464 0.0000 0.4634
|
||
5 F :s -0.0015 0.0315 -2.0317 1.1640 12.6830 -0.0000 1.6954
|
||
6 F :pz -0.0068 0.1640 0.5140 0.6300 0.0811 -0.0000 -0.7571
|
||
7 F :pz 0.0041 -0.0014 0.0712 -0.1324 -0.0666 -0.0000 -0.2394
|
||
8 F :pz 0.0012 -0.0257 -0.2796 0.6464 0.2326 0.0000 0.6588
|
||
9 F :pz 0.0014 -0.0229 1.4644 -1.6882 -3.6923 0.0000 -1.4742
|
||
10 F :dxx -0.0005 0.0023 -0.0018 0.0054 -0.0398 -0.0021 0.0172
|
||
11 F :dyy -0.0005 0.0023 -0.0018 0.0054 -0.0398 0.0021 0.0172
|
||
12 F :dzz -0.0001 0.0002 -0.0046 0.0193 -0.0333 -0.0000 0.0538
|
||
13 F :dxx 0.0010 -0.0001 -0.0032 0.0145 -0.0920 -0.0396 0.0489
|
||
14 F :dyy 0.0010 -0.0001 -0.0032 0.0145 -0.0920 0.0396 0.0489
|
||
15 F :dzz -0.0008 -0.0013 0.0345 -0.0396 -0.1369 -0.0000 -0.1106
|
||
16 F :dxx 0.0001 0.0056 0.0743 0.0149 -1.2179 -0.4280 0.0805
|
||
17 F :dyy 0.0001 0.0056 0.0743 0.0149 -1.2179 0.4280 0.0805
|
||
18 F :dzz 0.0006 -0.0011 -0.0800 0.4103 -0.9726 0.0000 1.5064
|
||
19 F :fxxz -0.0001 0.0000 0.0049 -0.0092 -0.0017 0.0000 -0.0251
|
||
20 F :fyyz -0.0001 0.0000 0.0049 -0.0092 -0.0017 -0.0000 -0.0251
|
||
21 F :fzzz -0.0001 0.0004 0.0025 -0.0046 -0.0004 0.0000 -0.0109
|
||
22 F :fxxz 0.0001 0.0010 0.0418 -0.0786 -0.0220 -0.0033 -0.1697
|
||
23 F :fyyz 0.0001 0.0010 0.0418 -0.0786 -0.0220 0.0033 -0.1697
|
||
24 F :fzzz 0.0000 0.0019 0.0704 -0.1399 -0.0697 -0.0000 -0.3537
|
||
25 F :g500 -0.0001 0.0004 0.0005 0.0009 -0.0147 0.0091 0.0035
|
||
26 F :g500 -0.0003 0.0008 0.0011 0.0017 -0.0294 -0.0000 0.0070
|
||
27 F :g500 -0.0001 0.0006 -0.0005 0.0048 -0.0285 0.0078 0.0143
|
||
28 F :g500 -0.0001 0.0004 0.0005 0.0009 -0.0147 -0.0091 0.0035
|
||
29 F :g500 -0.0001 0.0006 -0.0005 0.0048 -0.0285 -0.0078 0.0143
|
||
30 F :g500 0.0000 0.0001 -0.0034 0.0096 -0.0087 0.0000 0.0266
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s -0.2166 0.0576 0.0214 -0.0000 0.3904
|
||
2 F :s -1.2631 0.2705 0.0204 -0.0000 0.8542
|
||
3 F :s 2.9352 -0.9904 1.6329 -0.0000 -6.7434
|
||
4 F :s -1.5605 -2.0279 -3.3485 0.0000 9.7785
|
||
5 F :s -12.7010 -0.6674 -5.0889 -0.0000 9.2610
|
||
6 F :pz 0.0937 0.2813 -0.2702 -0.0000 -0.1663
|
||
7 F :pz 0.0356 -5.2680 0.0449 0.0000 0.2209
|
||
8 F :pz 0.1948 22.2269 -0.0485 -0.0000 -1.7062
|
||
9 F :pz 2.8798 0.3358 1.9600 0.0000 -1.5718
|
||
10 F :dxx 0.0810 -0.0230 0.0055 0.0643 -0.1668
|
||
11 F :dyy 0.0810 -0.0230 0.0055 -0.0643 -0.1668
|
||
12 F :dzz 0.0583 -0.0222 -0.0284 -0.0000 -0.1807
|
||
13 F :dxx 0.2134 -0.0750 0.0240 0.0086 -0.4952
|
||
14 F :dyy 0.2134 -0.0750 0.0240 -0.0086 -0.4952
|
||
15 F :dzz 0.2690 -0.0320 0.5341 -0.0000 -0.6152
|
||
16 F :dxx 2.1703 -0.5332 0.8220 -0.1750 -2.3402
|
||
17 F :dyy 2.1703 -0.5332 0.8220 0.1750 -2.3402
|
||
18 F :dzz 1.2343 -3.6554 -1.0652 0.0000 -1.5861
|
||
19 F :fxxz 0.0028 -0.0244 0.0592 0.0170 0.0128
|
||
20 F :fyyz 0.0028 -0.0244 0.0592 -0.0170 0.0128
|
||
21 F :fzzz -0.0025 -0.0340 0.0276 0.0000 0.0159
|
||
22 F :fxxz -0.0027 -1.8713 0.2836 -0.2410 0.2015
|
||
23 F :fyyz -0.0027 -1.8713 0.2836 0.2410 0.2015
|
||
24 F :fzzz 0.1015 -1.9049 0.7891 -0.0000 0.0704
|
||
25 F :g500 0.0300 -0.0133 0.0126 0.0416 -0.0636
|
||
26 F :g500 0.0600 -0.0266 0.0251 -0.0000 -0.1271
|
||
27 F :g500 0.0589 -0.0059 0.0166 0.0346 -0.1381
|
||
28 F :g500 0.0300 -0.0133 0.0126 -0.0416 -0.0636
|
||
29 F :g500 0.0589 -0.0059 0.0166 -0.0346 -0.1381
|
||
30 F :g500 0.0182 -0.0027 -0.0361 0.0000 -0.0604
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7617 -0.3104 -0.5702 -0.2817 0.0000 -0.5422 0.3750
|
||
2 F :px -0.0030 0.5706 -1.3477 -1.5623 -0.0000 1.4228 -1.0597
|
||
3 F :px 0.0013 -2.6501 5.8132 6.3592 0.0000 -7.4041 4.5257
|
||
4 F :px 0.0428 1.8438 -1.2582 -0.2888 -0.0000 1.0438 -0.0965
|
||
5 F :dxz 0.0003 0.0018 0.0025 0.0100 0.0000 0.0577 0.1575
|
||
6 F :dxz 0.0006 0.0061 0.0510 -0.0945 -0.0000 0.0439 0.0168
|
||
7 F :dxz 0.0013 -0.0310 0.7448 -1.3627 -0.0000 -0.3087 -1.3380
|
||
8 F :fxxx 0.0003 0.0122 -0.0264 -0.0182 0.0134 0.0712 -0.0201
|
||
9 F :fxyy 0.0003 0.0122 -0.0264 -0.0182 -0.0402 0.0712 -0.0201
|
||
10 F :fxzz 0.0006 0.0117 -0.0224 -0.0279 0.0000 0.0632 -0.0471
|
||
11 F :fxxx 0.0007 0.2710 -0.6223 -0.6648 -0.1556 1.0670 -0.6323
|
||
12 F :fxyy 0.0007 0.2710 -0.6223 -0.6648 0.4668 1.0670 -0.6323
|
||
13 F :fxzz 0.0012 0.2760 -0.6597 -0.6203 -0.0000 1.1124 -0.2827
|
||
14 F :g500 -0.0000 0.0022 -0.0152 0.0263 -0.0012 0.0388 0.1065
|
||
15 F :g500 -0.0000 0.0022 -0.0152 0.0263 0.0037 0.0388 0.1065
|
||
16 F :g500 0.0002 0.0001 -0.0068 0.0195 -0.0000 0.0263 0.0814
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :px -0.0604 0.0000 1.2403 5.0862
|
||
2 F :px -0.6502 -0.0000 -0.4708 -2.3490
|
||
3 F :px 2.4108 -0.0000 -1.6251 -5.8250
|
||
4 F :px 0.1408 0.0000 -0.3720 -0.8869
|
||
5 F :dxz -0.0534 0.0000 -0.1029 0.0317
|
||
6 F :dxz 0.0044 -0.0000 2.1968 -0.9995
|
||
7 F :dxz -1.3241 -0.0000 0.4875 -0.1685
|
||
8 F :fxxx 0.0165 0.0087 0.0287 0.0355
|
||
9 F :fxyy 0.0165 -0.0262 0.0287 0.0355
|
||
10 F :fxzz -0.0501 0.0000 -0.1009 0.0622
|
||
11 F :fxxx -0.3569 0.0036 0.1594 0.5669
|
||
12 F :fxyy -0.3569 -0.0108 0.1594 0.5669
|
||
13 F :fxzz 0.7028 0.0000 -0.0737 0.6582
|
||
14 F :g500 -0.0263 -0.1466 -0.4109 0.1467
|
||
15 F :g500 -0.0263 0.4397 -0.4109 0.1467
|
||
16 F :g500 -0.0110 0.0000 -0.0761 0.0923
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7617 -0.3104 -0.5702 -0.2817 0.0000 -0.5422 0.3750
|
||
2 F :py -0.0030 0.5706 -1.3477 -1.5623 -0.0000 1.4228 -1.0597
|
||
3 F :py 0.0013 -2.6501 5.8132 6.3592 0.0000 -7.4041 4.5257
|
||
4 F :py 0.0428 1.8438 -1.2582 -0.2888 -0.0000 1.0438 -0.0965
|
||
5 F :dyz 0.0003 0.0018 0.0025 0.0100 0.0000 0.0577 0.1575
|
||
6 F :dyz 0.0006 0.0061 0.0510 -0.0945 0.0000 0.0439 0.0168
|
||
7 F :dyz 0.0013 -0.0310 0.7448 -1.3627 -0.0000 -0.3087 -1.3380
|
||
8 F :fxxy 0.0003 0.0122 -0.0264 -0.0182 -0.0402 0.0712 -0.0201
|
||
9 F :fyyy 0.0003 0.0122 -0.0264 -0.0182 0.0134 0.0712 -0.0201
|
||
10 F :fyzz 0.0006 0.0117 -0.0224 -0.0279 0.0000 0.0632 -0.0471
|
||
11 F :fxxy 0.0007 0.2710 -0.6223 -0.6648 0.4668 1.0670 -0.6323
|
||
12 F :fyyy 0.0007 0.2710 -0.6223 -0.6648 -0.1556 1.0670 -0.6323
|
||
13 F :fyzz 0.0012 0.2760 -0.6597 -0.6203 -0.0000 1.1124 -0.2827
|
||
14 F :g500 -0.0000 0.0022 -0.0152 0.0263 0.0037 0.0388 0.1065
|
||
15 F :g500 -0.0000 0.0022 -0.0152 0.0263 -0.0012 0.0388 0.1065
|
||
16 F :g500 0.0002 0.0001 -0.0068 0.0195 -0.0000 0.0263 0.0814
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :py -0.0604 0.0000 1.2403 5.0862
|
||
2 F :py -0.6502 -0.0000 -0.4708 -2.3490
|
||
3 F :py 2.4108 -0.0000 -1.6251 -5.8250
|
||
4 F :py 0.1408 0.0000 -0.3720 -0.8869
|
||
5 F :dyz -0.0534 0.0000 -0.1029 0.0317
|
||
6 F :dyz 0.0044 -0.0000 2.1968 -0.9995
|
||
7 F :dyz -1.3241 -0.0000 0.4875 -0.1685
|
||
8 F :fxxy 0.0165 -0.0262 0.0287 0.0355
|
||
9 F :fyyy 0.0165 0.0087 0.0287 0.0355
|
||
10 F :fyzz -0.0501 0.0000 -0.1009 0.0622
|
||
11 F :fxxy -0.3569 -0.0108 0.1594 0.5669
|
||
12 F :fyyy -0.3569 0.0036 0.1594 0.5669
|
||
13 F :fyzz 0.7028 0.0000 -0.0737 0.6582
|
||
14 F :g500 -0.0263 0.4397 -0.4109 0.1467
|
||
15 F :g500 -0.0263 -0.1466 -0.4109 0.1467
|
||
16 F :g500 -0.0110 0.0000 -0.0761 0.0923
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :dxy 0.0042 0.1286 0.0974 0.0000 -0.0030 -0.2047 0.0127
|
||
2 F :dxy 0.0791 0.0172 -0.0075 -0.0000 0.2722 4.0946 -0.1663
|
||
3 F :dxy 0.8560 -0.3501 -0.5742 -0.0000 0.1000 0.1388 -0.1502
|
||
4 F :fxyz -0.0000 0.0341 -0.0581 0.0000 -0.1758 -0.0152 -0.8256
|
||
5 F :fxyz 0.0065 -0.4820 0.7682 -0.0000 -0.1029 0.0132 0.5438
|
||
6 F :g500 -0.0181 0.0832 0.0623 -0.2044 -0.1163 -0.5107 0.0489
|
||
7 F :g500 -0.0181 0.0832 0.0623 0.2044 -0.1163 -0.5107 0.0489
|
||
8 F :g500 -0.0155 0.0693 0.0743 0.0000 0.4459 -0.5654 -0.1281
|
||
|
||
Orbital 8
|
||
1 F :dxy -3.7944
|
||
2 F :dxy 15.3405
|
||
3 F :dxy -0.4849
|
||
6 F :g500 -1.6345
|
||
7 F :g500 -1.6345
|
||
8 F :g500 -1.6246
|
||
|
||
Total CPU time used in SIRIUS : 0.64 seconds
|
||
Total wall time used in SIRIUS : 0.33 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:05:40 2020
|
||
Host name : nazare063.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4009
|
||
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4004
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -199.2830472663801515
|
||
Iter. 1: Coupled cluster CC2 energy : -199.2830138002482272
|
||
Iter. 2: Coupled cluster CC2 energy : -199.2869757477012058
|
||
Iter. 3: Coupled cluster CC2 energy : -199.2874250282202127
|
||
Iter. 4: Coupled cluster CC2 energy : -199.2873473960049751
|
||
Iter. 5: Coupled cluster CC2 energy : -199.2873475477550187
|
||
Iter. 6: Coupled cluster CC2 energy : -199.2873514778892741
|
||
Iter. 7: Coupled cluster CC2 energy : -199.2873514025032193
|
||
Iter. 8: Coupled cluster CC2 energy : -199.2873514123050427
|
||
|
||
CC2 energy converged to within 0.10D-07 is -199.287351412305
|
||
Final 2-norm of the CC vector function: 3.02742501D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7363054449
|
||
|
||
Total MP2 energy: -199.2830472664
|
||
|
||
Total CC2 energy: -199.2873514123
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54875
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.128
|
||
Start vector guessed from diagonal
|
||
... selected element no.113
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8652497049 23.5446421567
|
||
2 0.9098065854 24.7570965528
|
||
3 0.9492324353 25.8299285012
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.422101707438173
|
||
@@ 1 2 -198.377544826878022
|
||
@@ 1 3 -198.338118977015426
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3894 %
|
||
|
||
Double Excitation Contribution : 3.6106 %
|
||
|
||
||T1||/||T2|| : 5.1668
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.684511 |
|
||
| 7 7 | 1 1 | 128 | | 0.684511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.039693 |
|
||
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.039693 |
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.039415 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.039415 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.040358 |
|
||
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | -0.044760 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.040358 |
|
||
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | 0.044760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.196356
|
||
|
||
Printed all double excitations greater than 0.038003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2573 %
|
||
|
||
Double Excitation Contribution : 4.7427 %
|
||
|
||
||T1||/||T2|| : 4.4816
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | -0.224982 |
|
||
| 6 6 | 1 1 | 113 | | 0.642373 |
|
||
| 7 7 | 1 1 | 128 | | 0.642373 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.063063 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.047838 |
|
||
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.049513 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.047838 |
|
||
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | 0.049513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9431
|
||
|
||
Printed all single excitations greater than 0.195200
|
||
|
||
Printed all double excitations greater than 0.043556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8299 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4355 %
|
||
|
||
Double Excitation Contribution : 3.5645 %
|
||
|
||
||T1||/||T2|| : 5.2014
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.914030 |
|
||
| 2 2 | 1 1 | 55 | | 0.206167 |
|
||
| 3 3 | 1 1 | 70 | | 0.206167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.044754 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.044754 |
|
||
| 1 5 5 1 | 1 1 1 2 | 87 29 | 31065 | 0.039780 |
|
||
| 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | 0.043951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.196403
|
||
|
||
Printed all double excitations greater than 0.037760
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.128
|
||
Start vector guessed from diagonal
|
||
... selected element no.113
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8212309649 22.3468313103
|
||
2 0.8498814889 23.1264517270
|
||
3 0.9219269463 25.0869083503
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.466120447433013
|
||
@@ 1 2 -198.437469923419059
|
||
@@ 1 3 -198.365424465967720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3468 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9542 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4713 % / 0.5745 %
|
||
|
||
||T1||/||T2|| : 9.7271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.203574 |
|
||
| 2 2 | 1 1 | 55 | | -0.225548 |
|
||
| 3 3 | 1 1 | 70 | | -0.225548 |
|
||
| 6 6 | 1 1 | 113 | | 0.640162 |
|
||
| 7 7 | 1 1 | 128 | | 0.640162 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.025989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.198951
|
||
|
||
|
||
Printed all double excitations greater than 0.020453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7128 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4208 % / 0.8664 %
|
||
|
||
||T1||/||T2|| : 8.7572
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.679995 |
|
||
| 7 7 | 1 1 | 128 | | -0.679995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.031697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
|
||
Printed all single excitations greater than 0.198709
|
||
|
||
|
||
Printed all double excitations greater than 0.022691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7759 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4244 % / 0.7997 %
|
||
|
||
||T1||/||T2|| : 8.9829
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.950262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.027666 |
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.023604 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.023604 |
|
||
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.026238 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
|
||
Printed all single excitations greater than 0.198772
|
||
|
||
|
||
Printed all double excitations greater than 0.022128
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3636735647 9.8960610953
|
||
2 0.7123384292 19.3837146837
|
||
3 0.8881467482 24.1677024004
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.923677847631126
|
||
@@ 2 2 -198.575012983133405
|
||
@@ 2 3 -198.399204664092196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0296 %
|
||
|
||
Double Excitation Contribution : 2.9704 %
|
||
|
||
||T1||/||T2|| : 5.7154
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.899628 |
|
||
| 5 6 | 2 1 | 82 | | 0.391564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.053714 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.057842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.197007
|
||
|
||
Printed all double excitations greater than 0.034470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6214 %
|
||
|
||
Double Excitation Contribution : 4.3786 %
|
||
|
||
||T1||/||T2|| : 4.6731
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | -0.372068 |
|
||
| 5 6 | 2 1 | 82 | | 0.893751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.043797 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.050479 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.048058 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.059440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.195572
|
||
|
||
Printed all double excitations greater than 0.041850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4150 %
|
||
|
||
Double Excitation Contribution : 5.5850 %
|
||
|
||
||T1||/||T2|| : 4.1116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.958914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | 0.053536 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.087384 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.088633 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.056879 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.047619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.194335
|
||
|
||
Printed all double excitations greater than 0.047265
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3076515745 8.3716251952
|
||
2 0.6972685734 18.9736430495
|
||
3 0.8679645014 23.6185155282
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.979699837852792
|
||
@@ 2 2 -198.590082838863367
|
||
@@ 2 3 -198.419386910904535
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0633 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2698 % / 0.6669 %
|
||
|
||
||T1||/||T2|| : 10.2839
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.892861 |
|
||
| 5 6 | 2 1 | 82 | | 0.429367 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.024370 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.027250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.199061
|
||
|
||
|
||
Printed all double excitations greater than 0.019357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4706 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5118 % / 1.0176 %
|
||
|
||
||T1||/||T2|| : 8.0240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | -0.408249 |
|
||
| 5 6 | 2 1 | 82 | | 0.882929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.037121 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.024768 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | (-) 30679 | -0.024754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.198465
|
||
|
||
|
||
Printed all double excitations greater than 0.024734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9586 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7276 % / 1.3138 %
|
||
|
||
||T1||/||T2|| : 6.9271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.956065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.038566 |
|
||
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.041271 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.043434 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.044239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
|
||
Printed all single excitations greater than 0.197948
|
||
|
||
|
||
Printed all double excitations greater than 0.028576
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3636735647 9.8960610953
|
||
2 0.7123384292 19.3837146837
|
||
3 0.8881467482 24.1677024004
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.923677847631097
|
||
@@ 3 2 -198.575012983133377
|
||
@@ 3 3 -198.399204664092167
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0296 %
|
||
|
||
Double Excitation Contribution : 2.9704 %
|
||
|
||
||T1||/||T2|| : 5.7154
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.899628 |
|
||
| 5 7 | 2 1 | 90 | | 0.391564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.053714 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.057842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.197007
|
||
|
||
Printed all double excitations greater than 0.034470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6214 %
|
||
|
||
Double Excitation Contribution : 4.3786 %
|
||
|
||
||T1||/||T2|| : 4.6731
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | -0.372068 |
|
||
| 5 7 | 2 1 | 90 | | 0.893751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.043797 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.050479 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.048058 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.059440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.195572
|
||
|
||
Printed all double excitations greater than 0.041850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4150 %
|
||
|
||
Double Excitation Contribution : 5.5850 %
|
||
|
||
||T1||/||T2|| : 4.1116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.958914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | 0.053536 |
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.047619 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.087384 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.088633 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.056879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.194335
|
||
|
||
Printed all double excitations greater than 0.047265
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3076515745 8.3716251952
|
||
2 0.6972685734 18.9736430495
|
||
3 0.8679645014 23.6185155282
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.979699837852763
|
||
@@ 3 2 -198.590082838863367
|
||
@@ 3 3 -198.419386910904507
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0633 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2698 % / 0.6669 %
|
||
|
||
||T1||/||T2|| : 10.2839
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.892861 |
|
||
| 5 7 | 2 1 | 90 | | 0.429367 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.024370 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.027250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.199061
|
||
|
||
|
||
Printed all double excitations greater than 0.019357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4706 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5118 % / 1.0176 %
|
||
|
||
||T1||/||T2|| : 8.0240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | -0.408249 |
|
||
| 5 7 | 2 1 | 90 | | 0.882929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.037121 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.024768 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | (-) 31823 | -0.024754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.198465
|
||
|
||
|
||
Printed all double excitations greater than 0.024734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9586 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7276 % / 1.3138 %
|
||
|
||
||T1||/||T2|| : 6.9271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.956065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.041271 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.038566 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.043434 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.044239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
|
||
Printed all single excitations greater than 0.197948
|
||
|
||
|
||
Printed all double excitations greater than 0.028576
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8652498409 23.5446458575
|
||
2 0.8653715917 23.5479588673
|
||
3 0.9842095681 26.7817047011
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.422101571434894
|
||
@@ 4 2 -198.421979820562456
|
||
@@ 4 3 -198.303141844190151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9941 %
|
||
|
||
Double Excitation Contribution : 4.0059 %
|
||
|
||
||T1||/||T2|| : 4.8952
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.682998 |
|
||
| 7 6 | 1 1 | 55 | | 0.683214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.040757 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.040746 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.040269 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.044661 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.040282 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | 0.044675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.195953
|
||
|
||
Printed all double excitations greater than 0.040030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1965 %
|
||
|
||
Double Excitation Contribution : 3.8035 %
|
||
|
||
||T1||/||T2|| : 5.0291
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.682400 |
|
||
| 7 6 | 1 1 | 55 | | 0.682463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.040013 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | -0.044436 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.040017 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | 0.044440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.196160
|
||
|
||
Printed all double excitations greater than 0.039005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3808 %
|
||
|
||
Double Excitation Contribution : 5.6192 %
|
||
|
||
||T1||/||T2|| : 4.0983
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.679273 |
|
||
| 3 2 | 1 1 | 17 | | 0.679321 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.063647 |
|
||
| 7 1 2 5 | 8 7 1 1 | 24 93 | 46592 | 0.064411 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.063638 |
|
||
| 3 2 6 6 | 15 5 1 1 | 69 118 | 48737 | 0.064407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.194300
|
||
|
||
Printed all double excitations greater than 0.047410
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8498816187 23.1264552605
|
||
2 0.8658924026 23.5621308508
|
||
3 0.9772977078 26.5936234147
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.437469793564645
|
||
@@ 4 2 -198.421459009736765
|
||
@@ 4 3 -198.310053704497392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7128 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4208 % / 0.8664 %
|
||
|
||
||T1||/||T2|| : 8.7572
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.679995 |
|
||
| 7 6 | 1 1 | 55 | | 0.679994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005143 |
|
||
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.004782 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.006760 |
|
||
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | -0.004639 |
|
||
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005143 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.006761 |
|
||
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | -0.004639 |
|
||
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004782 |
|
||
| 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.004802 |
|
||
| 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.004802 |
|
||
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.007472 |
|
||
| 8 1 5 1 | 2 2 1 2 | 48 29 | (+) 15856 | -0.007077 |
|
||
| 7 1 6 1 | 9 27 1 2 | 63 54 | (+) 17971 | -0.007077 |
|
||
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.006651 |
|
||
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.006651 |
|
||
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.007472 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.012656 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.014652 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.007891 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.006957 |
|
||
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.005432 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005232 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.009388 |
|
||
| 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | -0.004665 |
|
||
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.005248 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.007411 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.010000 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007904 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009301 |
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.016552 |
|
||
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.007927 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.005748 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.006695 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.015147 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.008498 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007318 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.015891 |
|
||
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.008539 |
|
||
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.007629 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.005748 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.006696 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.016552 |
|
||
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.007927 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.012656 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.014652 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.007891 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.006957 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.015891 |
|
||
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.008539 |
|
||
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.007629 |
|
||
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.005432 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.005232 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.009388 |
|
||
| 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | -0.004665 |
|
||
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | 0.005248 |
|
||
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.008498 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.007411 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.010000 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007904 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.009301 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.015148 |
|
||
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.007318 |
|
||
| 8 5 1 1 | 8 1 1 2 | 8 29 | (-) 41200 | 0.006862 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.018692 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.019078 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.019878 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.021456 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | -0.005301 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | 0.006250 |
|
||
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.010892 |
|
||
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.007565 |
|
||
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.006930 |
|
||
| 7 5 2 1 | 5 28 1 1 | 21 28 | (+) 41129 | -0.006469 |
|
||
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.009545 |
|
||
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.004763 |
|
||
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.007491 |
|
||
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.013097 |
|
||
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.008878 |
|
||
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.008075 |
|
||
| 6 5 3 1 | 7 26 1 2 | 38 54 | (-) 43330 | 0.006862 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.018692 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.019078 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.019878 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.021456 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | -0.005301 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | 0.006250 |
|
||
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.013097 |
|
||
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.008878 |
|
||
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008075 |
|
||
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.008419 |
|
||
| 4 5 5 1 | 8 26 1 2 | 54 54 | (-) 43346 | 0.004559 |
|
||
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.010892 |
|
||
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.007566 |
|
||
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006930 |
|
||
| 3 5 6 1 | 12 25 1 2 | 66 53 | (+) 43274 | -0.006469 |
|
||
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.009545 |
|
||
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | 0.004763 |
|
||
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.007491 |
|
||
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.008419 |
|
||
| 2 5 7 1 | 9 28 1 1 | 78 28 | (-) 41186 | 0.004559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.198709
|
||
|
||
|
||
Printed all double excitations greater than 0.004538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5520 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4685 % / 0.9796 %
|
||
|
||
||T1||/||T2|| : 8.2498
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.690923 |
|
||
| 7 6 | 1 1 | 55 | | 0.690925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | -0.005265 |
|
||
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.005456 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | -0.007056 |
|
||
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005265 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.007056 |
|
||
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | 0.005456 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.005199 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.005199 |
|
||
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.007966 |
|
||
| 8 1 5 1 | 2 2 1 2 | 48 29 | (+) 15856 | -0.008869 |
|
||
| 7 1 6 1 | 9 27 1 2 | 63 54 | (+) 17971 | 0.008869 |
|
||
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.007232 |
|
||
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | -0.007232 |
|
||
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | 0.007966 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.013626 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.015288 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.008193 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007054 |
|
||
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.005566 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005364 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.009633 |
|
||
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.005380 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.007628 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.010288 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.008124 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009558 |
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.019526 |
|
||
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.008202 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.005888 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.006854 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.016655 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.009287 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007211 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.016783 |
|
||
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.009029 |
|
||
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.007825 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | 0.005888 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | -0.006854 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.019526 |
|
||
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | -0.008202 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | -0.013626 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | 0.015288 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | 0.008193 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | -0.007054 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | 0.016783 |
|
||
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | 0.009029 |
|
||
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | -0.007825 |
|
||
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | -0.005566 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | 0.005364 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | -0.009633 |
|
||
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | -0.005380 |
|
||
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | -0.009287 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | 0.007628 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | -0.010288 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | 0.008124 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | -0.009558 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.016655 |
|
||
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | -0.007211 |
|
||
| 8 5 1 1 | 8 1 1 2 | 8 29 | (-) 41200 | 0.007166 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | -0.019825 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | 0.020279 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | -0.020919 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | 0.022512 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.005478 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.006461 |
|
||
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | 0.011808 |
|
||
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | 0.007837 |
|
||
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | -0.006939 |
|
||
| 7 5 2 1 | 5 28 1 1 | 21 28 | (+) 41129 | -0.006759 |
|
||
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.009942 |
|
||
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.004979 |
|
||
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.007783 |
|
||
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | 0.014032 |
|
||
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | 0.009374 |
|
||
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | -0.008393 |
|
||
| 6 5 3 1 | 7 26 1 2 | 38 54 | (-) 43330 | -0.007165 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.019825 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.020279 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.020919 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.022513 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | -0.005478 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | 0.006461 |
|
||
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.014032 |
|
||
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.009374 |
|
||
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008393 |
|
||
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | -0.010401 |
|
||
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.011808 |
|
||
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.007837 |
|
||
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006939 |
|
||
| 3 5 6 1 | 12 25 1 2 | 66 53 | (+) 43274 | 0.006759 |
|
||
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | -0.009942 |
|
||
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | -0.004979 |
|
||
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | -0.007783 |
|
||
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.010401 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.006297 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.006297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.198547
|
||
|
||
|
||
Printed all double excitations greater than 0.004813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8068 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7860 % / 1.4072 %
|
||
|
||
||T1||/||T2|| : 6.6780
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.680247 |
|
||
| 3 2 | 1 1 | 17 | | 0.680372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.030367 |
|
||
| 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | -0.030170 |
|
||
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.030359 |
|
||
| 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | -0.030164 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.032680 |
|
||
| 7 1 2 5 | 8 7 1 1 | 24 93 | (-) 46592 | -0.032758 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.032671 |
|
||
| 3 2 6 6 | 15 5 1 1 | 69 118 | (-) 48737 | -0.032751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
|
||
Printed all single excitations greater than 0.197795
|
||
|
||
|
||
Printed all double excitations greater than 0.029619
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.114
|
||
Start vector guessed from diagonal
|
||
... selected element no.129
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6993129233 19.0292726387
|
||
2 0.7223702046 19.6566931793
|
||
3 0.8258120585 22.4714892097
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.588038489011012
|
||
@@ 5 2 -198.564981207700612
|
||
@@ 5 3 -198.461539353783451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1895 %
|
||
|
||
Double Excitation Contribution : 3.8105 %
|
||
|
||
||T1||/||T2|| : 5.0242
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.538599 |
|
||
| 3 7 | 1 1 | 129 | | -0.538599 |
|
||
| 5 1 | 1 2 | 29 | | 0.568060 |
|
||
| 5 1 | 2 2 | 30 | | 0.210861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.046501 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.046501 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.040052 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.048960 |
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.039861 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.039861 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.048960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.196152
|
||
|
||
Printed all double excitations greater than 0.039041
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0305 %
|
||
|
||
Double Excitation Contribution : 3.9695 %
|
||
|
||
||T1||/||T2|| : 4.9185
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.690602 |
|
||
| 3 7 | 1 1 | 129 | | 0.690602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.042184 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.042184 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.046121 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.046121 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.063475 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.063475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.195990
|
||
|
||
Printed all double excitations greater than 0.039847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0304 %
|
||
|
||
Double Excitation Contribution : 3.9696 %
|
||
|
||
||T1||/||T2|| : 4.9185
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.413637 |
|
||
| 3 7 | 1 1 | 129 | | 0.413637 |
|
||
| 5 1 | 1 2 | 29 | | 0.758969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.045298 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.045298 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.060801 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.040881 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.041828 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.041828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
Printed all single excitations greater than 0.195990
|
||
|
||
Printed all double excitations greater than 0.039848
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.114
|
||
Start vector guessed from diagonal
|
||
... selected element no.129
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5841724823 15.8961418601
|
||
2 0.6896408239 18.7660814257
|
||
3 0.7102587111 19.3271226749
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.703178930029196
|
||
@@ 5 2 -198.597710588418181
|
||
@@ 5 3 -198.577092701252127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4067 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1697 % / 0.4236 %
|
||
|
||
||T1||/||T2|| : 12.9444
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.872924 |
|
||
| 5 1 | 2 2 | 30 | | 0.466189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.003307 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.007066 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.006971 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.003788 |
|
||
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.003760 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.005647 |
|
||
| 5 1 1 1 | 28 2 1 1 | 28 2 | (-) 171 | -0.003847 |
|
||
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.004661 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.009726 |
|
||
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | 0.006095 |
|
||
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.003249 |
|
||
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.003249 |
|
||
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004461 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.007342 |
|
||
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.006557 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.008194 |
|
||
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.004125 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.008194 |
|
||
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.004125 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.012708 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.005254 |
|
||
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.003918 |
|
||
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.003918 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.006375 |
|
||
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.004069 |
|
||
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.003759 |
|
||
| 6 1 2 1 | 2 1 1 1 | 58 1 | (-) 58 | -0.003195 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.005647 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012577 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.011427 |
|
||
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.004924 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.006893 |
|
||
| 6 1 2 1 | 4 3 1 2 | 60 30 | (+) 4207 | 0.003419 |
|
||
| 7 1 3 1 | 2 1 1 1 | 73 1 | (-) 73 | -0.003195 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008309 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.006997 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | -0.003110 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.006118 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.007812 |
|
||
| 7 1 3 1 | 14 3 1 2 | 85 30 | (+) 4232 | 0.003399 |
|
||
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.005213 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003696 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003983 |
|
||
| 7 1 3 1 | 11 6 1 2 | 82 33 | (+) 4658 | -0.003491 |
|
||
| 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003658 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | -0.003110 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.006118 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.007812 |
|
||
| 1 1 5 1 | 14 3 1 2 | 100 30 | (+) 4247 | 0.003399 |
|
||
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.005213 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003696 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003983 |
|
||
| 1 1 5 1 | 11 6 1 2 | 97 33 | (+) 4673 | -0.003491 |
|
||
| 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003658 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003263 |
|
||
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | -0.003670 |
|
||
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | 0.005476 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003263 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.005916 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.004611 |
|
||
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003294 |
|
||
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.004611 |
|
||
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003294 |
|
||
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.007477 |
|
||
| 3 5 7 5 | 15 2 1 1 | 143 86 | (-) 12298 | -0.003300 |
|
||
| 3 5 7 5 | 11 5 1 1 | 139 89 | (-) 12723 | 0.003400 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.003348 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.003676 |
|
||
| 6 6 2 6 | 9 1 1 1 | 65 113 | (-) 16081 | 0.003117 |
|
||
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003861 |
|
||
| 6 6 2 6 | 6 2 1 1 | 62 114 | (-) 16221 | -0.003200 |
|
||
| 1 6 5 6 | 27 3 1 1 | 113 115 | (-) 16415 | -0.004072 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.007658 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.010675 |
|
||
| 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.004988 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.003348 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.003676 |
|
||
| 5 7 1 7 | 22 1 2 1 | 50 128 | (-) 18211 | 0.003117 |
|
||
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003861 |
|
||
| 5 7 1 7 | 19 2 2 1 | 47 129 | (-) 18351 | -0.003200 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.007658 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.010675 |
|
||
| 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.004988 |
|
||
| 1 7 5 7 | 12 3 1 1 | 98 130 | (-) 18545 | -0.004072 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.003256 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.003303 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.003366 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.003823 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.004817 |
|
||
| 6 1 1 2 | 3 2 2 1 | 18 32 | (+) 23920 | -0.003285 |
|
||
| 8 1 3 2 | 8 1 1 1 | 66 31 | (+) 23852 | 0.003913 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.005459 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007118 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.003564 |
|
||
| 2 6 5 5 | 15 4 1 1 | 81 69 | (+) 28275 | 0.003762 |
|
||
| 1 6 6 5 | 1 3 1 1 | 82 68 | (+) 28160 | -0.003358 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.003256 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.003303 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.003366 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.003823 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.004817 |
|
||
| 7 1 1 3 | 3 2 2 1 | 18 40 | (+) 38304 | -0.003285 |
|
||
| 5 1 3 3 | 28 1 1 1 | 66 39 | (+) 38236 | 0.003913 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.005459 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007118 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.003564 |
|
||
| 4 7 6 5 | 8 4 1 1 | 89 69 | (+) 41739 | 0.003762 |
|
||
| 1 7 7 5 | 1 3 1 1 | 90 68 | (+) 41624 | -0.003358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.199406
|
||
|
||
|
||
Printed all double excitations greater than 0.003081
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7661 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7618 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5056 % / 0.7326 %
|
||
|
||
||T1||/||T2|| : 8.9309
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.690534 |
|
||
| 3 7 | 1 1 | 129 | | 0.690534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.009904 |
|
||
| 5 1 1 1 | 26 2 2 1 | 54 2 | (-) 197 | -0.005114 |
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.021141 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.021141 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.021134 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.021134 |
|
||
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.006246 |
|
||
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.006246 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.009904 |
|
||
| 6 1 2 1 | 13 2 1 1 | 69 2 | (-) 212 | -0.005114 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | 0.007133 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.005528 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005212 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | 0.007133 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.005528 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005212 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 8022 | -0.006638 |
|
||
| 3 2 7 2 | 14 2 1 1 | 142 56 | (-) 8007 | -0.008070 |
|
||
| 3 2 7 2 | 13 3 1 1 | 141 57 | (-) 8149 | -0.004718 |
|
||
| 2 3 6 3 | 14 2 1 1 | 127 71 | (+) 10137 | -0.007967 |
|
||
| 2 3 6 3 | 14 2 1 1 | 127 71 | (-) 10137 | -0.006638 |
|
||
| 3 3 7 3 | 14 2 1 1 | 142 71 | (-) 10152 | -0.008070 |
|
||
| 3 3 7 3 | 13 3 1 1 | 141 72 | (-) 10294 | -0.004718 |
|
||
| 1 5 5 5 | 26 2 1 1 | 112 86 | (-) 12267 | -0.006666 |
|
||
| 2 5 6 5 | 14 2 1 1 | 127 86 | (-) 12282 | -0.006666 |
|
||
| 5 6 1 6 | 3 1 2 1 | 31 113 | (+) 16047 | -0.004526 |
|
||
| 5 6 1 6 | 3 1 2 1 | 31 113 | (-) 16047 | 0.004841 |
|
||
| 5 6 1 6 | 1 2 1 1 | 1 114 | (-) 16160 | 0.008902 |
|
||
| 5 6 1 6 | 2 2 1 1 | 2 114 | (-) 16161 | 0.004928 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.011648 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.015126 |
|
||
| 5 6 1 6 | 16 2 1 1 | 16 114 | (-) 16175 | 0.007652 |
|
||
| 6 6 2 6 | 2 1 1 1 | 58 113 | (+) 16074 | -0.007197 |
|
||
| 6 6 2 6 | 2 1 1 1 | 58 113 | (-) 16074 | 0.008556 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.007182 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.007630 |
|
||
| 6 6 2 6 | 6 1 1 1 | 62 113 | (+) 16078 | -0.004680 |
|
||
| 6 6 2 6 | 6 1 1 1 | 62 113 | (-) 16078 | 0.005696 |
|
||
| 7 6 3 6 | 13 2 1 1 | 84 114 | (+) 16243 | 0.006932 |
|
||
| 7 6 3 6 | 13 2 1 1 | 84 114 | (-) 16243 | 0.009497 |
|
||
| 7 6 3 6 | 12 3 1 1 | 83 115 | (-) 16385 | -0.010412 |
|
||
| 1 6 5 6 | 1 1 1 1 | 87 113 | (-) 16103 | 0.007497 |
|
||
| 1 6 5 6 | 16 1 1 1 | 102 113 | (-) 16118 | 0.006301 |
|
||
| 1 6 5 6 | 13 2 1 1 | 99 114 | (-) 16258 | 0.008436 |
|
||
| 1 6 5 6 | 12 3 1 1 | 98 115 | (-) 16400 | -0.008967 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.006246 |
|
||
| 2 6 6 6 | 4 1 1 1 | 117 113 | (-) 16133 | 0.004861 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.017676 |
|
||
| 5 7 1 7 | 16 1 1 1 | 16 128 | (+) 18177 | -0.004526 |
|
||
| 5 7 1 7 | 16 1 1 1 | 16 128 | (-) 18177 | 0.004841 |
|
||
| 5 7 1 7 | 15 1 2 1 | 43 128 | (+) 18204 | -0.007197 |
|
||
| 5 7 1 7 | 15 1 2 1 | 43 128 | (-) 18204 | 0.008556 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.007182 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.007630 |
|
||
| 5 7 1 7 | 19 1 2 1 | 47 128 | (+) 18208 | -0.004680 |
|
||
| 5 7 1 7 | 19 1 2 1 | 47 128 | (-) 18208 | 0.005696 |
|
||
| 5 7 1 7 | 1 2 1 1 | 1 129 | (-) 18305 | 0.008902 |
|
||
| 5 7 1 7 | 2 2 1 1 | 2 129 | (-) 18306 | 0.004928 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | (+) 18231 | 0.022243 |
|
||
| 6 7 2 7 | 13 2 1 1 | 69 129 | (+) 18373 | 0.007345 |
|
||
| 6 7 2 7 | 13 2 1 1 | 69 129 | (-) 18373 | 0.008436 |
|
||
| 6 7 2 7 | 12 3 1 1 | 68 130 | (-) 18515 | -0.008967 |
|
||
| 7 7 3 7 | 1 1 1 1 | 72 128 | (+) 18233 | -0.006392 |
|
||
| 7 7 3 7 | 1 1 1 1 | 72 128 | (-) 18233 | 0.006301 |
|
||
| 7 7 3 7 | 13 2 1 1 | 84 129 | (+) 18388 | 0.006932 |
|
||
| 7 7 3 7 | 13 2 1 1 | 84 129 | (-) 18388 | 0.009497 |
|
||
| 7 7 3 7 | 12 3 1 1 | 83 130 | (-) 18530 | -0.010412 |
|
||
| 1 7 5 7 | 1 1 1 1 | 87 128 | (-) 18248 | 0.007497 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.006246 |
|
||
| 1 7 5 7 | 16 1 1 1 | 102 128 | (-) 18263 | 0.004861 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.015126 |
|
||
| 3 7 7 7 | 1 1 1 1 | 129 128 | (-) 18290 | 0.007652 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.017676 |
|
||
| 6 1 1 2 | 1 1 1 1 | 1 31 | (+) 23787 | 0.006590 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.018776 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.021702 |
|
||
| 6 1 1 2 | 1 5 2 1 | 16 35 | (+) 24266 | 0.005544 |
|
||
| 6 6 1 5 | 2 2 2 1 | 17 67 | (-) 27979 | -0.004898 |
|
||
| 5 6 2 5 | 1 2 1 1 | 31 67 | (+) 27993 | 0.007504 |
|
||
| 1 6 6 5 | 2 2 1 1 | 83 67 | (+) 28045 | 0.004721 |
|
||
| 1 6 6 5 | 3 2 1 1 | 84 67 | (-) 28046 | 0.004459 |
|
||
| 4 6 7 5 | 1 2 1 1 | 109 67 | (-) 28071 | -0.004459 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 39 | (+) 38171 | 0.006590 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.018776 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.021702 |
|
||
| 7 1 1 3 | 1 5 2 1 | 16 43 | (+) 38650 | 0.005544 |
|
||
| 7 7 1 5 | 2 2 2 1 | 17 67 | (-) 41435 | -0.004898 |
|
||
| 5 7 3 5 | 1 2 1 1 | 39 67 | (+) 41457 | 0.007504 |
|
||
| 3 7 5 5 | 15 2 1 1 | 81 67 | (-) 41499 | -0.004459 |
|
||
| 1 7 7 5 | 2 2 1 1 | 91 67 | (+) 41509 | 0.004721 |
|
||
| 1 7 7 5 | 3 2 1 1 | 92 67 | (-) 41510 | -0.004459 |
|
||
| 7 2 2 3 | 1 1 1 1 | 17 32 | (+) 49839 | 0.007967 |
|
||
| 6 7 3 6 | 1 1 1 1 | 32 55 | (+) 51786 | -0.022243 |
|
||
| 6 7 3 6 | 2 1 1 1 | 33 55 | (+) 51787 | -0.007345 |
|
||
| 6 7 3 6 | 1 3 1 1 | 32 57 | (+) 51954 | 0.006392 |
|
||
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.011648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.198758
|
||
|
||
|
||
Printed all double excitations greater than 0.004451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6187 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4690 % / 0.9122 %
|
||
|
||
||T1||/||T2|| : 8.4496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.697983 |
|
||
| 3 7 | 1 1 | 129 | | 0.697983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.025828 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | -0.025828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.198614
|
||
|
||
|
||
Printed all double excitations greater than 0.023506
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 83
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6168244476 16.7846470338
|
||
2 0.6266620548 17.0523419439
|
||
3 0.8009042594 21.7937135180
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.670526964702077
|
||
@@ 6 2 -198.660689357471142
|
||
@@ 6 3 -198.486447152903111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8389 %
|
||
|
||
Double Excitation Contribution : 4.1611 %
|
||
|
||
||T1||/||T2|| : 4.7992
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.822027 |
|
||
| 5 2 | 1 1 | 31 | | -0.449542 |
|
||
| 5 2 | 2 1 | 32 | | -0.245924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.050799 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.042573 |
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.052530 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.051634 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.041414 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.045168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.195795
|
||
|
||
Printed all double excitations greater than 0.040797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8052 %
|
||
|
||
Double Excitation Contribution : 4.1948 %
|
||
|
||
||T1||/||T2|| : 4.7790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.537587 |
|
||
| 5 2 | 1 1 | 31 | | 0.757951 |
|
||
| 5 2 | 2 1 | 32 | | 0.290920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.057123 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.063247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.195760
|
||
|
||
Printed all double excitations greater than 0.040963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8812 %
|
||
|
||
Double Excitation Contribution : 4.1188 %
|
||
|
||
||T1||/||T2|| : 4.8248
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.960236 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.062828 |
|
||
| 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.055943 |
|
||
| 2 5 6 6 | 14 12 1 1 | 127 92 | 13140 | 0.043210 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.054345 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.046145 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | 0.047638 |
|
||
| 4 5 7 5 | 6 17 1 1 | 114 101 | 28302 | 0.041742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.195838
|
||
|
||
Printed all double excitations greater than 0.040590
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 83
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5767102102 15.6930831062
|
||
2 0.6074366506 16.5291920838
|
||
3 0.7973916628 21.6981309012
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.710641202154619
|
||
@@ 6 2 -198.679914761665799
|
||
@@ 6 3 -198.489959749545960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8243 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3022 % / 0.8735 %
|
||
|
||
||T1||/||T2|| : 9.1682
|
||
|
||
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 | 31 | | 0.892485 |
|
||
| 5 2 | 2 1 | 32 | | 0.412107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.031367 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.035135 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.023090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198821
|
||
|
||
|
||
Printed all double excitations greater than 0.021686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5643 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5015 % / 0.9342 %
|
||
|
||
||T1||/||T2|| : 8.2858
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.973813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.031208 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.028703 |
|
||
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.029584 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.028393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.198559
|
||
|
||
|
||
Printed all double excitations greater than 0.023964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5221 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4979 % / 0.9800 %
|
||
|
||
||T1||/||T2|| : 8.1648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.973075 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.031327 |
|
||
| 3 2 7 1 | 6 8 1 2 | 134 23 | (-) 3280 | 0.027922 |
|
||
| 6 1 1 1 | 8 12 2 2 | 23 39 | (+) 21019 | -0.028297 |
|
||
| 4 1 7 1 | 5 10 1 2 | 113 37 | (+) 20877 | -0.029347 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.026039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.198517
|
||
|
||
|
||
Printed all double excitations greater than 0.024314
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 91
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6168244476 16.7846470338
|
||
2 0.6266620548 17.0523419439
|
||
3 0.8009042594 21.7937135180
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.670526964702049
|
||
@@ 7 2 -198.660689357471114
|
||
@@ 7 3 -198.486447152903082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8389 %
|
||
|
||
Double Excitation Contribution : 4.1611 %
|
||
|
||
||T1||/||T2|| : 4.7992
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.822027 |
|
||
| 5 3 | 1 1 | 39 | | -0.449542 |
|
||
| 5 3 | 2 1 | 40 | | -0.245924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.050799 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.042573 |
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.052530 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.051634 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.041414 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.045168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.195795
|
||
|
||
Printed all double excitations greater than 0.040797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8052 %
|
||
|
||
Double Excitation Contribution : 4.1948 %
|
||
|
||
||T1||/||T2|| : 4.7790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.537587 |
|
||
| 5 3 | 1 1 | 39 | | 0.757951 |
|
||
| 5 3 | 2 1 | 40 | | 0.290920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.057123 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.063247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.195760
|
||
|
||
Printed all double excitations greater than 0.040963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8812 %
|
||
|
||
Double Excitation Contribution : 4.1188 %
|
||
|
||
||T1||/||T2|| : 4.8248
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.960236 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.062828 |
|
||
| 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.055943 |
|
||
| 5 5 1 7 | 16 17 1 1 | 16 105 | 14888 | 0.043210 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.046145 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.054345 |
|
||
| 3 5 5 5 | 9 27 1 1 | 75 111 | 39167 | 0.041742 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | 0.047638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.195838
|
||
|
||
Printed all double excitations greater than 0.040590
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 91
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5767102102 15.6930831062
|
||
2 0.6074366506 16.5291920838
|
||
3 0.7973916628 21.6981309012
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.710641202154591
|
||
@@ 7 2 -198.679914761665771
|
||
@@ 7 3 -198.489959749545932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8243 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3022 % / 0.8735 %
|
||
|
||
||T1||/||T2|| : 9.1682
|
||
|
||
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 | 39 | | 0.892485 |
|
||
| 5 3 | 2 1 | 40 | | 0.412107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.031367 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.035135 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.023090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198821
|
||
|
||
|
||
Printed all double excitations greater than 0.021686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5643 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5015 % / 0.9342 %
|
||
|
||
||T1||/||T2|| : 8.2858
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.973813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.031208 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.028703 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.028393 |
|
||
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.029584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.198559
|
||
|
||
|
||
Printed all double excitations greater than 0.023964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5221 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4979 % / 0.9800 %
|
||
|
||
||T1||/||T2|| : 8.1648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.973075 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.031327 |
|
||
| 3 3 7 1 | 14 8 1 2 | 142 23 | (-) 3288 | 0.027922 |
|
||
| 4 1 6 1 | 8 20 1 2 | 89 47 | (+) 31757 | -0.029347 |
|
||
| 1 1 7 1 | 26 21 1 2 | 115 48 | (+) 31899 | -0.028297 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.026039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.198517
|
||
|
||
|
||
Printed all double excitations greater than 0.024314
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7223704137 19.6566988678
|
||
2 0.7248390398 19.7238736019
|
||
3 1.1273059910 30.6755564427
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.564980998654420
|
||
@@ 8 2 -198.562512372521297
|
||
@@ 8 3 -198.160045421328334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0305 %
|
||
|
||
Double Excitation Contribution : 3.9695 %
|
||
|
||
||T1||/||T2|| : 4.9186
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.690603 |
|
||
| 3 6 | 1 1 | 55 | | 0.690601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.046123 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.046123 |
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.042184 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.042184 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.195990
|
||
|
||
Printed all double excitations greater than 0.039847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1636 %
|
||
|
||
Double Excitation Contribution : 3.8364 %
|
||
|
||
||T1||/||T2|| : 5.0066
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.690893 |
|
||
| 3 6 | 1 1 | 55 | | -0.690857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.046143 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.046145 |
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.042209 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.042211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.196126
|
||
|
||
Printed all double excitations greater than 0.039173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.6756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3881 %
|
||
|
||
Double Excitation Contribution : 5.6119 %
|
||
|
||
||T1||/||T2|| : 4.1011
|
||
|
||
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 | 32 | | 0.685164 |
|
||
| 7 2 | 1 1 | 17 | | 0.685136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | 2491 | 0.063788 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | 2506 | 0.063790 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | 0.062216 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | 0.062220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.194307
|
||
|
||
Printed all double excitations greater than 0.047379
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7102597432 19.3271507622
|
||
2 0.7253453822 19.7376518813
|
||
3 1.1202375154 30.4832134371
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.577091669064032
|
||
@@ 8 2 -198.562006030056295
|
||
@@ 8 3 -198.167113896937877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6187 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4690 % / 0.9122 %
|
||
|
||
||T1||/||T2|| : 8.4497
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.697964 |
|
||
| 3 6 | 1 1 | 55 | | 0.698002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.010122 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.010121 |
|
||
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | -0.005097 |
|
||
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.005097 |
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.022975 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.022973 |
|
||
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | -0.006530 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.005220 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.004738 |
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.020934 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.005220 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.004737 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.020933 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.006787 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.007438 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.006788 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.007439 |
|
||
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.006530 |
|
||
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.009565 |
|
||
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.007919 |
|
||
| 7 2 3 3 | 15 3 1 1 | 86 34 | (-) 4805 | -0.004727 |
|
||
| 7 2 3 3 | 3 12 1 1 | 74 43 | (-) 6080 | -0.004726 |
|
||
| 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | -0.006353 |
|
||
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.007920 |
|
||
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.009565 |
|
||
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | -0.007881 |
|
||
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007880 |
|
||
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | 0.009556 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.007871 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.008308 |
|
||
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.012378 |
|
||
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.010071 |
|
||
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | -0.008522 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.006152 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.007347 |
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.014962 |
|
||
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.007635 |
|
||
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.010071 |
|
||
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.012377 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | -0.006153 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | -0.007348 |
|
||
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008522 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | 0.007872 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.008309 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.008050 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.009556 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 31 | (+) 15493 | 0.006916 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.020423 |
|
||
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | -0.021414 |
|
||
| 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | 0.005540 |
|
||
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005244 |
|
||
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.004838 |
|
||
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.007188 |
|
||
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | 0.004793 |
|
||
| 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.004814 |
|
||
| 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.004752 |
|
||
| 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | 0.004833 |
|
||
| 1 8 6 6 | 11 2 1 1 | 92 82 | (+) 21500 | 0.006543 |
|
||
| 7 1 1 2 | 1 9 1 1 | 1 39 | (+) 29877 | 0.006915 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.020422 |
|
||
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.021412 |
|
||
| 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | 0.005539 |
|
||
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | -0.005245 |
|
||
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | 0.007189 |
|
||
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | -0.004794 |
|
||
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | -0.004839 |
|
||
| 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | 0.004752 |
|
||
| 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | 0.004833 |
|
||
| 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | -0.004814 |
|
||
| 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | 0.006353 |
|
||
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.014234 |
|
||
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | 0.007040 |
|
||
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | 0.005636 |
|
||
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | 0.007481 |
|
||
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | 0.005218 |
|
||
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | 0.008955 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | -0.006850 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | 0.009459 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | -0.007420 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | 0.007781 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.016933 |
|
||
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | 0.007304 |
|
||
| 3 5 6 5 | 2 8 1 1 | 56 92 | (+) 46624 | -0.004828 |
|
||
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | 0.005741 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.014963 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.015238 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | -0.007636 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | 0.006551 |
|
||
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.014974 |
|
||
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | -0.008051 |
|
||
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | 0.007583 |
|
||
| 8 6 1 6 | 2 6 1 1 | 2 118 | (+) 48754 | -0.004828 |
|
||
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.005741 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.016931 |
|
||
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.007304 |
|
||
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.014233 |
|
||
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007039 |
|
||
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.014973 |
|
||
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.007583 |
|
||
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.005635 |
|
||
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.007481 |
|
||
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.005217 |
|
||
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008955 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.006850 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.009458 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.007420 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007781 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.015237 |
|
||
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.006551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.198614
|
||
|
||
|
||
Printed all double excitations greater than 0.004701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4980 % / 0.9834 %
|
||
|
||
||T1||/||T2|| : 8.1550
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.699317 |
|
||
| 3 6 | 1 1 | 55 | | -0.699293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.010259 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.010258 |
|
||
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | 0.005170 |
|
||
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.005170 |
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.023364 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.023363 |
|
||
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | -0.006602 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.005747 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.005310 |
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.021370 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.005748 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.005311 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.021370 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | -0.007322 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | -0.008018 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.007321 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.008018 |
|
||
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | 0.006602 |
|
||
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | 0.009796 |
|
||
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.008082 |
|
||
| 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | 0.006651 |
|
||
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | 0.008082 |
|
||
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.009796 |
|
||
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.007991 |
|
||
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007991 |
|
||
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.009739 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.008432 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.008524 |
|
||
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | -0.014729 |
|
||
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.011652 |
|
||
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.008697 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.006995 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.007040 |
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.015827 |
|
||
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.008165 |
|
||
| 2 7 6 6 | 13 13 1 1 | 126 67 | (+) 9564 | 0.005103 |
|
||
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | -0.011651 |
|
||
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.014729 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | 0.006995 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.007040 |
|
||
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008697 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.008433 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.008524 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.008203 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.009739 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 31 | (+) 15493 | -0.007011 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.020835 |
|
||
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.021794 |
|
||
| 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | -0.005599 |
|
||
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005321 |
|
||
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.007294 |
|
||
| 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | 0.004887 |
|
||
| 7 1 1 2 | 1 9 1 1 | 1 39 | (+) 29877 | 0.007011 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.020836 |
|
||
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.021793 |
|
||
| 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | 0.005599 |
|
||
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.005321 |
|
||
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.007295 |
|
||
| 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | -0.004887 |
|
||
| 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | 0.006651 |
|
||
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | 0.014443 |
|
||
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.007087 |
|
||
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | -0.005692 |
|
||
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.007568 |
|
||
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.005273 |
|
||
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.009092 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.006948 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.009586 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.007515 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.007882 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.017331 |
|
||
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.007392 |
|
||
| 3 5 6 5 | 2 8 1 1 | 56 92 | (+) 46624 | 0.004876 |
|
||
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.005796 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.015825 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.015871 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.008165 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.006302 |
|
||
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | 0.017521 |
|
||
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.008203 |
|
||
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.007732 |
|
||
| 2 5 7 5 | 1 9 1 1 | 70 93 | (+) 46722 | 0.005103 |
|
||
| 8 6 1 6 | 2 6 1 1 | 2 118 | (+) 48754 | -0.004876 |
|
||
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.005796 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.017334 |
|
||
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.007392 |
|
||
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.014444 |
|
||
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007087 |
|
||
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.017521 |
|
||
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.007732 |
|
||
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.005692 |
|
||
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.007568 |
|
||
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.005273 |
|
||
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.009093 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.006950 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.009588 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.007515 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007882 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.015874 |
|
||
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.006303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.198513
|
||
|
||
|
||
Printed all double excitations greater than 0.004869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.4832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8545 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7554 % / 1.3901 %
|
||
|
||
||T1||/||T2|| : 6.7535
|
||
|
||
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 | 32 | | 0.696430 |
|
||
| 7 2 | 1 1 | 17 | | 0.696346 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.029583 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.032336 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.029587 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.032339 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.029493 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.031625 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.029498 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.031630 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.197843
|
||
|
||
|
||
Printed all double excitations greater than 0.029295
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.2873514123050427
|
||
Iter. 1: Coupled cluster CCSD energy : -199.2778408846037053
|
||
Iter. 2: Coupled cluster CCSD energy : -199.2843216023250363
|
||
Iter. 3: Coupled cluster CCSD energy : -199.2851680471852944
|
||
Iter. 4: Coupled cluster CCSD energy : -199.2851896001548937
|
||
Iter. 5: Coupled cluster CCSD energy : -199.2852094194155086
|
||
Iter. 6: Coupled cluster CCSD energy : -199.2852018562275873
|
||
Iter. 7: Coupled cluster CCSD energy : -199.2852008936881418
|
||
Iter. 8: Coupled cluster CCSD energy : -199.2852006819434223
|
||
Iter. 9: Coupled cluster CCSD energy : -199.2852005661055443
|
||
Iter. 10: Coupled cluster CCSD energy : -199.2852005515417488
|
||
Iter. 11: Coupled cluster CCSD energy : -199.2852005396316315
|
||
Iter. 12: Coupled cluster CCSD energy : -199.2852005388927239
|
||
|
||
CCSD energy converged to within 0.10D-07 is -199.285200538893
|
||
Final 2-norm of the CC vector function: 4.34783911D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7363054449
|
||
|
||
Total RSTAR energy: -199.2873514123
|
||
|
||
Total CCSD energy: -199.2852005389
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54875
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8696373615 23.6640363670
|
||
2 0.9112164347 24.7954605026
|
||
3 0.9260213230 25.1983220067
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.415563177397161
|
||
@@ 1 2 -198.373984104208176
|
||
@@ 1 3 -198.359179215896660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2092 %
|
||
|
||
Double Excitation Contribution : 6.7908 %
|
||
|
||
||T1||/||T2|| : 3.7048
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.667326 |
|
||
| 7 7 | 1 1 | 128 | | 0.667326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.083112 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.092420 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.083112 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.092420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
Printed all single excitations greater than 0.193090
|
||
|
||
Printed all double excitations greater than 0.052118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 71.5381 %
|
||
|
||
Double Excitation Contribution : 28.4619 %
|
||
|
||
||T1||/||T2|| : 1.5854
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | -0.281459 |
|
||
| 6 6 | 1 1 | 113 | | 0.533960 |
|
||
| 7 7 | 1 1 | 128 | | 0.533960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.236746 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.228612 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.236746 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.228612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9306
|
||
|
||
Printed all single excitations greater than 0.169160
|
||
|
||
Printed all double excitations greater than 0.106699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.9454 %
|
||
|
||
Double Excitation Contribution : 89.0546 %
|
||
|
||
||T1||/||T2|| : 0.3506
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.140285 |
|
||
| 3 3 | 1 1 | 70 | | -0.140285 |
|
||
| 6 6 | 1 1 | 113 | | -0.186566 |
|
||
| 7 7 | 1 1 | 128 | | 0.186566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.458614 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.415477 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.458614 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.415477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9353
|
||
|
||
Printed all single excitations greater than 0.066168
|
||
|
||
Printed all double excitations greater than 0.188737
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8242514973 22.4290241786
|
||
2 0.8559766168 23.2923085947
|
||
3 0.9238212592 25.1384552262
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.460949041593608
|
||
@@ 1 2 -198.429223922084446
|
||
@@ 1 3 -198.361379279664078
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0721 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3933 % / 0.5346 %
|
||
|
||
||T1||/||T2|| : 10.3328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.218547 |
|
||
| 2 2 | 1 1 | 55 | | -0.254927 |
|
||
| 3 3 | 1 1 | 70 | | -0.254927 |
|
||
| 6 6 | 1 1 | 113 | | 0.625711 |
|
||
| 7 7 | 1 1 | 128 | | 0.625711 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.023535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.199070
|
||
|
||
|
||
Printed all double excitations greater than 0.019266
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8902 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2945 % / 0.8153 %
|
||
|
||
||T1||/||T2|| : 9.4397
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.204672 |
|
||
| 3 3 | 1 1 | 70 | | 0.204672 |
|
||
| 6 6 | 1 1 | 113 | | 0.670002 |
|
||
| 7 7 | 1 1 | 128 | | -0.670002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.030072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.198887
|
||
|
||
|
||
Printed all double excitations greater than 0.021069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1385 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8551 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3107 % / 0.8342 %
|
||
|
||
||T1||/||T2|| : 9.2921
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.948103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.023914 |
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.021790 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.021790 |
|
||
| 1 5 5 1 | 1 1 1 2 | 87 29 | (-) 31065 | -0.022802 |
|
||
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.026417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9495
|
||
|
||
|
||
Printed all single excitations greater than 0.198852
|
||
|
||
|
||
Printed all double excitations greater than 0.021400
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3632666653 9.8849888001
|
||
2 0.7218996653 19.6438891524
|
||
3 0.8985454207 24.4506646718
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.921933873595265
|
||
@@ 2 2 -198.563300873634887
|
||
@@ 2 3 -198.386655118229555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4742 %
|
||
|
||
Double Excitation Contribution : 3.5258 %
|
||
|
||
||T1||/||T2|| : 5.2309
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.891910 |
|
||
| 5 6 | 2 1 | 82 | | 0.401627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.066899 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.063067 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.037638 |
|
||
| 4 5 7 1 | 7 9 1 2 | 115 37 | 30507 | -0.038288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.196443
|
||
|
||
Printed all double excitations greater than 0.037554
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7023 %
|
||
|
||
Double Excitation Contribution : 4.2977 %
|
||
|
||
||T1||/||T2|| : 4.7189
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | -0.387086 |
|
||
| 5 6 | 2 1 | 82 | | 0.883678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.044272 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.056535 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.044914 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.063114 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.195655
|
||
|
||
Printed all double excitations greater than 0.041462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0680 %
|
||
|
||
Double Excitation Contribution : 5.9320 %
|
||
|
||
||T1||/||T2|| : 3.9822
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.952005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | 0.050333 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.105720 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.098721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.193977
|
||
|
||
Printed all double excitations greater than 0.048712
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3052043771 8.3050335684
|
||
2 0.7052940977 19.1920286743
|
||
3 0.8767657412 23.8580094466
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.979996161772476
|
||
@@ 2 2 -198.579906441163018
|
||
@@ 2 3 -198.408434797669372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9672 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2204 % / 0.8124 %
|
||
|
||
||T1||/||T2|| : 9.7890
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.886902 |
|
||
| 5 6 | 2 1 | 82 | | 0.439940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.027662 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.029425 |
|
||
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.022520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.198965
|
||
|
||
|
||
Printed all double excitations greater than 0.020325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6233 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3706 % / 1.0062 %
|
||
|
||
||T1||/||T2|| : 8.4638
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | -0.421701 |
|
||
| 5 6 | 2 1 | 82 | | 0.869900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.031506 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.026869 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.198618
|
||
|
||
|
||
Printed all double excitations greater than 0.023467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5710 % / 1.4290 %
|
||
|
||
||T1||/||T2|| : 7.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.944537 |
|
||
| 1 2 | 2 1 | 32 | | -0.199500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.037493 |
|
||
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.036617 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.053639 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.050351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.197990
|
||
|
||
|
||
Printed all double excitations greater than 0.028284
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3632666653 9.8849888001
|
||
2 0.7218996653 19.6438891524
|
||
3 0.8985454207 24.4506646718
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.921933873595265
|
||
@@ 3 2 -198.563300873634887
|
||
@@ 3 3 -198.386655118229555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4742 %
|
||
|
||
Double Excitation Contribution : 3.5258 %
|
||
|
||
||T1||/||T2|| : 5.2309
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.891910 |
|
||
| 5 7 | 2 1 | 90 | | 0.401627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.066899 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.063067 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.037638 |
|
||
| 1 5 7 1 | 10 19 1 2 | 99 47 | 31651 | -0.038288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.196443
|
||
|
||
Printed all double excitations greater than 0.037554
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7023 %
|
||
|
||
Double Excitation Contribution : 4.2977 %
|
||
|
||
||T1||/||T2|| : 4.7189
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | -0.387086 |
|
||
| 5 7 | 2 1 | 90 | | 0.883678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.044272 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.056535 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.044914 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.063114 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.195655
|
||
|
||
Printed all double excitations greater than 0.041462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0680 %
|
||
|
||
Double Excitation Contribution : 5.9320 %
|
||
|
||
||T1||/||T2|| : 3.9822
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.952005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | 0.050333 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.105720 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.098721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.193977
|
||
|
||
Printed all double excitations greater than 0.048712
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3052043771 8.3050335684
|
||
2 0.7052940977 19.1920286743
|
||
3 0.8767657412 23.8580094466
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.979996161772476
|
||
@@ 3 2 -198.579906441163018
|
||
@@ 3 3 -198.408434797669372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9672 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2204 % / 0.8124 %
|
||
|
||
||T1||/||T2|| : 9.7890
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.886902 |
|
||
| 5 7 | 2 1 | 90 | | 0.439940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.027662 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.029425 |
|
||
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.022520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.198965
|
||
|
||
|
||
Printed all double excitations greater than 0.020325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6233 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3706 % / 1.0062 %
|
||
|
||
||T1||/||T2|| : 8.4638
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | -0.421701 |
|
||
| 5 7 | 2 1 | 90 | | 0.869900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.031506 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.026869 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.198618
|
||
|
||
|
||
Printed all double excitations greater than 0.023467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5710 % / 1.4290 %
|
||
|
||
||T1||/||T2|| : 7.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.944537 |
|
||
| 1 3 | 2 1 | 40 | | -0.199500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.036617 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.037493 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.053639 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.050351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.197990
|
||
|
||
|
||
Printed all double excitations greater than 0.028284
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8696372956 23.6640345735
|
||
2 0.8732118283 23.7613025557
|
||
3 0.9260227465 25.1983607428
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.415563243306849
|
||
@@ 4 2 -198.411988710625593
|
||
@@ 4 3 -198.359177792371440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4198 %
|
||
|
||
Double Excitation Contribution : 8.5802 %
|
||
|
||
||T1||/||T2|| : 3.2642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.660890 |
|
||
| 7 6 | 1 1 | 55 | | 0.660890 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.164619 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | 0.091528 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | 0.091528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
Printed all single excitations greater than 0.191227
|
||
|
||
Printed all double excitations greater than 0.058584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7613 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4467 %
|
||
|
||
Double Excitation Contribution : 3.5533 %
|
||
|
||
||T1||/||T2|| : 5.2099
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.675100 |
|
||
| 7 6 | 1 1 | 55 | | 0.675100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.038326 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | -0.041514 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.038326 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | 0.041514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
Printed all single excitations greater than 0.196415
|
||
|
||
Printed all double excitations greater than 0.037701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.4073 %
|
||
|
||
Double Excitation Contribution : 92.5927 %
|
||
|
||
||T1||/||T2|| : 0.2828
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.115405 |
|
||
| 3 2 | 1 1 | 17 | | -0.115405 |
|
||
| 6 7 | 1 1 | 70 | | 0.153479 |
|
||
| 7 6 | 1 1 | 55 | | 0.153479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.754524 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.341778 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.341778 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.259971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.054433
|
||
|
||
Printed all double excitations greater than 0.192450
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8559777805 23.2923402610
|
||
2 0.8674013257 23.6031907370
|
||
3 0.9031638279 24.5763379260
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.429222758368127
|
||
@@ 4 2 -198.417799213224328
|
||
@@ 4 3 -198.382036710976251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8902 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2945 % / 0.8153 %
|
||
|
||
||T1||/||T2|| : 9.4395
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.204666 |
|
||
| 3 2 | 1 1 | 17 | | -0.204666 |
|
||
| 6 7 | 1 1 | 70 | | 0.670005 |
|
||
| 7 6 | 1 1 | 55 | | 0.670005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005333 |
|
||
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.004751 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.004253 |
|
||
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | -0.004381 |
|
||
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005333 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.004253 |
|
||
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | -0.004381 |
|
||
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004751 |
|
||
| 8 6 6 5 | 1 1 1 1 | 81 66 | (-) 7621 | 0.005254 |
|
||
| 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.004955 |
|
||
| 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.004955 |
|
||
| 7 5 5 6 | 1 9 1 1 | 66 89 | (-) 10274 | -0.005254 |
|
||
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.005559 |
|
||
| 3 1 2 1 | 4 27 1 2 | 20 54 | (-) 17928 | 0.004261 |
|
||
| 7 1 6 1 | 5 1 1 2 | 59 28 | (-) 15783 | 0.004261 |
|
||
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.004450 |
|
||
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.004450 |
|
||
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.005559 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.010254 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.013505 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.006411 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.006699 |
|
||
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.005752 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005168 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.010923 |
|
||
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.005679 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.006739 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.010177 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.006560 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.008258 |
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.016297 |
|
||
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.008217 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.004711 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.006221 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.013779 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.006701 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.006962 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | 0.004817 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.015502 |
|
||
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.007136 |
|
||
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.007991 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.004711 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.006221 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.016297 |
|
||
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.008217 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.010254 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.013505 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.006411 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.006699 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | 0.004817 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.015502 |
|
||
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.007136 |
|
||
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.007991 |
|
||
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.005752 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.005168 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.010923 |
|
||
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | 0.005679 |
|
||
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.006701 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.006739 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.010177 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.006560 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.008258 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.013779 |
|
||
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.006962 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.016010 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.018403 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.016370 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.020322 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | -0.004556 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | 0.006313 |
|
||
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.007340 |
|
||
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.005699 |
|
||
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.005615 |
|
||
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.007784 |
|
||
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.004290 |
|
||
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.005751 |
|
||
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.010373 |
|
||
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.007326 |
|
||
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.007611 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.016010 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.018403 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.016370 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.020322 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | -0.004556 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | 0.006313 |
|
||
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.010373 |
|
||
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.007326 |
|
||
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.007611 |
|
||
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.006137 |
|
||
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.007340 |
|
||
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.005699 |
|
||
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.005615 |
|
||
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.007784 |
|
||
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | 0.004290 |
|
||
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.005751 |
|
||
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.006137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.198887
|
||
|
||
|
||
Printed all double excitations greater than 0.004214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6032 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7465 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3234 % / 4.9301 %
|
||
|
||
||T1||/||T2|| : 4.2467
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.672231 |
|
||
| 7 6 | 1 1 | 55 | | 0.672231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.155128 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.079245 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.079245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
|
||
Printed all single excitations greater than 0.194676
|
||
|
||
|
||
Printed all double excitations greater than 0.045841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 48.2440 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3980 % / 51.3580 %
|
||
|
||
||T1||/||T2|| : 0.9655
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.188617 |
|
||
| 3 2 | 1 1 | 17 | | -0.188617 |
|
||
| 6 7 | 1 1 | 70 | | -0.452583 |
|
||
| 7 6 | 1 1 | 55 | | 0.452583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.572369 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.254495 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.254495 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.166086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.138916
|
||
|
||
|
||
Printed all double excitations greater than 0.143883
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7058295187 19.2065982212
|
||
2 0.7301007840 19.8670529443
|
||
3 0.8337580509 22.6877106600
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.579371020150688
|
||
@@ 5 2 -198.555099754932655
|
||
@@ 5 3 -198.451442488037969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1360 %
|
||
|
||
Double Excitation Contribution : 3.8640 %
|
||
|
||
||T1||/||T2|| : 4.9880
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.513530 |
|
||
| 3 7 | 1 1 | 129 | | -0.513530 |
|
||
| 5 1 | 1 2 | 29 | | 0.605958 |
|
||
| 5 1 | 2 2 | 30 | | 0.221768 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.041255 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.041255 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.047407 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.041734 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.041774 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.041774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.196098
|
||
|
||
Printed all double excitations greater than 0.039314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1816 %
|
||
|
||
Double Excitation Contribution : 3.8184 %
|
||
|
||
||T1||/||T2|| : 5.0188
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.690226 |
|
||
| 3 7 | 1 1 | 129 | | 0.690226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.041747 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.041747 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.044318 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.044318 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.057939 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.039405 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.057939 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.039405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.196144
|
||
|
||
Printed all double excitations greater than 0.039082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6877 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8187 %
|
||
|
||
Double Excitation Contribution : 4.1813 %
|
||
|
||
||T1||/||T2|| : 4.7870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.449577 |
|
||
| 3 7 | 1 1 | 129 | | 0.449577 |
|
||
| 5 1 | 1 2 | 29 | | 0.715290 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.044050 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.044050 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.063559 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.050126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
Printed all single excitations greater than 0.195774
|
||
|
||
Printed all double excitations greater than 0.040897
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5748618198 15.6427858473
|
||
2 0.6942984101 18.8928207945
|
||
3 0.7168640314 19.5068625834
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.710338719052402
|
||
@@ 5 2 -198.590902128758898
|
||
@@ 5 3 -198.568336507540408
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3116 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1489 % / 0.5394 %
|
||
|
||
||T1||/||T2|| : 12.0112
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.867169 |
|
||
| 5 1 | 2 2 | 30 | | 0.474638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.005406 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.007663 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.008416 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.003660 |
|
||
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.003631 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.005708 |
|
||
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004470 |
|
||
| 5 1 1 1 | 28 2 1 1 | 28 2 | (-) 171 | -0.004791 |
|
||
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.006065 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.004254 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.009642 |
|
||
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | 0.005346 |
|
||
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004663 |
|
||
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004663 |
|
||
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004301 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.007363 |
|
||
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.005753 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.008088 |
|
||
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.004252 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.008088 |
|
||
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.004252 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.014448 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.006931 |
|
||
| 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.005104 |
|
||
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.004043 |
|
||
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.004043 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.007725 |
|
||
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.005623 |
|
||
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004489 |
|
||
| 6 1 2 1 | 2 1 1 1 | 58 1 | (-) 58 | -0.003398 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.005708 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.011218 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.009506 |
|
||
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.004097 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.008544 |
|
||
| 7 1 3 1 | 2 1 1 1 | 73 1 | (-) 73 | -0.003398 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.007941 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.007925 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.006131 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.008110 |
|
||
| 7 1 3 1 | 14 3 1 2 | 85 30 | (+) 4232 | 0.003460 |
|
||
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.005695 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003633 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.004206 |
|
||
| 7 1 3 1 | 11 6 1 2 | 82 33 | (+) 4658 | -0.003388 |
|
||
| 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003765 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.006131 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.008110 |
|
||
| 1 1 5 1 | 14 3 1 2 | 100 30 | (+) 4247 | 0.003460 |
|
||
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.005695 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003633 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.004206 |
|
||
| 1 1 5 1 | 11 6 1 2 | 97 33 | (+) 4673 | -0.003388 |
|
||
| 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003765 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003396 |
|
||
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | 0.005161 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003396 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.008420 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.004234 |
|
||
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003577 |
|
||
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.004234 |
|
||
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003577 |
|
||
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.007703 |
|
||
| 3 5 7 5 | 15 2 1 1 | 143 86 | (-) 12298 | -0.004237 |
|
||
| 3 5 7 5 | 11 5 1 1 | 139 89 | (-) 12723 | 0.003489 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.003554 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.003520 |
|
||
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003586 |
|
||
| 1 6 5 6 | 27 3 1 1 | 113 115 | (-) 16415 | -0.003434 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.007724 |
|
||
| 2 6 6 6 | 3 1 1 1 | 116 113 | (-) 16132 | 0.004276 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.011707 |
|
||
| 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.006497 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.003554 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.003520 |
|
||
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003586 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.007724 |
|
||
| 1 7 5 7 | 15 1 1 1 | 101 128 | (-) 18262 | 0.004276 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.011707 |
|
||
| 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.006497 |
|
||
| 1 7 5 7 | 12 3 1 1 | 98 130 | (-) 18545 | -0.003434 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.006352 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003527 |
|
||
| 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.005547 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.006832 |
|
||
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003396 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.004465 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | -0.005089 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.003994 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.005514 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.004724 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007307 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004177 |
|
||
| 1 6 6 5 | 1 3 1 1 | 82 68 | (+) 28160 | -0.004258 |
|
||
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.004066 |
|
||
| 2 5 5 6 | 15 4 1 1 | 81 84 | (-) 30015 | 0.003336 |
|
||
| 2 8 5 7 | 15 1 1 1 | 81 109 | (-) 32915 | 0.003336 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.006352 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003527 |
|
||
| 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.005547 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.006832 |
|
||
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003396 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.004465 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | -0.005089 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.003994 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.005514 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.004724 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007307 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004177 |
|
||
| 1 7 7 5 | 1 3 1 1 | 90 68 | (+) 41624 | -0.004258 |
|
||
| 4 8 6 6 | 8 2 1 1 | 89 82 | (-) 43247 | 0.003336 |
|
||
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.004066 |
|
||
| 4 5 6 7 | 8 4 1 1 | 89 92 | (-) 44407 | -0.003336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.199310
|
||
|
||
|
||
Printed all double excitations greater than 0.003319
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8928 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8827 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3932 % / 0.7241 %
|
||
|
||
||T1||/||T2|| : 9.4077
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.688881 |
|
||
| 3 7 | 1 1 | 129 | | 0.688881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.021654 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.021654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.198880
|
||
|
||
|
||
Printed all double excitations greater than 0.021140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7628 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3434 % / 0.8938 %
|
||
|
||
||T1||/||T2|| : 8.9345
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.697277 |
|
||
| 3 7 | 1 1 | 129 | | 0.697277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.022462 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.022462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.198759
|
||
|
||
|
||
Printed all double excitations greater than 0.022246
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6140162559 16.7082322500
|
||
2 0.6290457448 17.1172054486
|
||
3 0.8094056762 22.0250488376
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.671184283010064
|
||
@@ 6 2 -198.656154794046671
|
||
@@ 6 3 -198.475794862662013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3530 %
|
||
|
||
Double Excitation Contribution : 6.6470 %
|
||
|
||
||T1||/||T2|| : 3.7476
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | -0.218827 |
|
||
| 5 2 | 1 1 | 31 | | 0.844959 |
|
||
| 5 2 | 2 1 | 32 | | 0.401375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.121047 |
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.063607 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.096735 |
|
||
| 7 2 3 1 | 10 1 1 1 | 81 1 | 81 | -0.055032 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.063245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.193239
|
||
|
||
Printed all double excitations greater than 0.051564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7705 %
|
||
|
||
Double Excitation Contribution : 4.2295 %
|
||
|
||
||T1||/||T2|| : 4.7585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.935068 |
|
||
| 5 2 | 1 1 | 31 | | 0.245948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.060557 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.054530 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.042555 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.053668 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.044121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.195725
|
||
|
||
Printed all double excitations greater than 0.041131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0157 %
|
||
|
||
Double Excitation Contribution : 3.9843 %
|
||
|
||
||T1||/||T2|| : 4.9090
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.957550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.059066 |
|
||
| 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.053709 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.054583 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.042801 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | 0.045063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.195975
|
||
|
||
Printed all double excitations greater than 0.039922
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5719723390 15.5641590728
|
||
2 0.6146786859 16.7262578865
|
||
3 0.8042259349 21.8841009055
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.713228199937845
|
||
@@ 6 2 -198.670521853035808
|
||
@@ 6 3 -198.480974604018115
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5642 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5185 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2299 % / 1.2515 %
|
||
|
||
||T1||/||T2|| : 8.1548
|
||
|
||
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 | 31 | | 0.885039 |
|
||
| 5 2 | 2 1 | 32 | | 0.424791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.044144 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.044005 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.028846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198513
|
||
|
||
|
||
Printed all double excitations greater than 0.024343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7204 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3695 % / 0.9102 %
|
||
|
||
||T1||/||T2|| : 8.7834
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.974024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.030289 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.029077 |
|
||
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.025006 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.025688 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.023883 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.024400 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.198716
|
||
|
||
|
||
Printed all double excitations greater than 0.022624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6544 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3653 % / 0.9803 %
|
||
|
||
||T1||/||T2|| : 8.5625
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.969655 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.029516 |
|
||
| 3 2 7 1 | 6 8 1 2 | 134 23 | (-) 3280 | 0.027041 |
|
||
| 6 1 1 1 | 8 12 2 2 | 23 39 | (+) 21019 | -0.023694 |
|
||
| 4 1 7 1 | 5 10 1 2 | 113 37 | (+) 20877 | -0.025902 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.025739 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | -0.024420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.198650
|
||
|
||
|
||
Printed all double excitations greater than 0.023200
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6140162559 16.7082322500
|
||
2 0.6290457448 17.1172054486
|
||
3 0.8094056762 22.0250488376
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.671184283010064
|
||
@@ 7 2 -198.656154794046671
|
||
@@ 7 3 -198.475794862662013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3530 %
|
||
|
||
Double Excitation Contribution : 6.6470 %
|
||
|
||
||T1||/||T2|| : 3.7476
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | -0.218827 |
|
||
| 5 3 | 1 1 | 39 | | 0.844959 |
|
||
| 5 3 | 2 1 | 40 | | 0.401375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.121047 |
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.063607 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.096735 |
|
||
| 1 3 5 1 | 3 1 1 1 | 89 1 | 89 | -0.055032 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.063245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.193239
|
||
|
||
Printed all double excitations greater than 0.051564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7705 %
|
||
|
||
Double Excitation Contribution : 4.2295 %
|
||
|
||
||T1||/||T2|| : 4.7585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.935068 |
|
||
| 5 3 | 1 1 | 39 | | 0.245948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.060557 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.054530 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.042555 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.053668 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.044121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.195725
|
||
|
||
Printed all double excitations greater than 0.041131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0157 %
|
||
|
||
Double Excitation Contribution : 3.9843 %
|
||
|
||
||T1||/||T2|| : 4.9090
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.957550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.059066 |
|
||
| 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.053709 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.042801 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.054583 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | 0.045063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.195975
|
||
|
||
Printed all double excitations greater than 0.039922
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5719723390 15.5641590728
|
||
2 0.6146786859 16.7262578865
|
||
3 0.8042259349 21.8841009055
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.713228199937845
|
||
@@ 7 2 -198.670521853035808
|
||
@@ 7 3 -198.480974604018115
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5642 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5185 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2299 % / 1.2515 %
|
||
|
||
||T1||/||T2|| : 8.1548
|
||
|
||
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 | 39 | | 0.885039 |
|
||
| 5 3 | 2 1 | 40 | | 0.424791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.044144 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.044005 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.028846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198513
|
||
|
||
|
||
Printed all double excitations greater than 0.024343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7204 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3695 % / 0.9102 %
|
||
|
||
||T1||/||T2|| : 8.7834
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.974024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.030289 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.029077 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.025688 |
|
||
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.025006 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.023883 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.024400 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.198716
|
||
|
||
|
||
Printed all double excitations greater than 0.022624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6544 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3653 % / 0.9803 %
|
||
|
||
||T1||/||T2|| : 8.5625
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.969655 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.029516 |
|
||
| 3 3 7 1 | 14 8 1 2 | 142 23 | (-) 3288 | 0.027041 |
|
||
| 4 1 6 1 | 8 20 1 2 | 89 47 | (+) 31757 | -0.025902 |
|
||
| 1 1 7 1 | 26 21 1 2 | 115 48 | (+) 31899 | -0.023694 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.025739 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | -0.024420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.198650
|
||
|
||
|
||
Printed all double excitations greater than 0.023200
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7301012582 19.8670658502
|
||
2 0.7325504963 19.9337130073
|
||
3 1.0489658898 28.5438138507
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.555099280652144
|
||
@@ 8 2 -198.552650042619916
|
||
@@ 8 3 -198.236234649086327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1815 %
|
||
|
||
Double Excitation Contribution : 3.8185 %
|
||
|
||
||T1||/||T2|| : 5.0188
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.690226 |
|
||
| 3 6 | 1 1 | 55 | | 0.690226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.044318 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.044318 |
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.041747 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.041747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.196144
|
||
|
||
Printed all double excitations greater than 0.039082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2668 %
|
||
|
||
Double Excitation Contribution : 3.7332 %
|
||
|
||
||T1||/||T2|| : 5.0780
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.690341 |
|
||
| 3 6 | 1 1 | 55 | | -0.690341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.044306 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.044306 |
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.041948 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.041948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.196231
|
||
|
||
Printed all double excitations greater than 0.038643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6614 %
|
||
|
||
Double Excitation Contribution : 98.3386 %
|
||
|
||
||T1||/||T2|| : 0.1300
|
||
|
||
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 | 32 | | -0.087480 |
|
||
| 7 2 | 1 1 | 17 | | 0.087480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.582736 |
|
||
| 1 4 6 2 | 9 1 1 1 | 90 31 | 15582 | 0.262677 |
|
||
| 1 4 6 2 | 8 2 1 1 | 89 32 | 15697 | 0.264277 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.582736 |
|
||
| 3 1 5 2 | 15 10 1 1 | 81 40 | 30073 | -0.264277 |
|
||
| 4 1 6 2 | 1 9 1 1 | 82 39 | 29958 | -0.262677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.025779
|
||
|
||
Printed all double excitations greater than 0.198332
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7168643399 19.5068709797
|
||
2 0.7329517091 19.9446305624
|
||
3 1.0524046872 28.6373882876
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.568336198981655
|
||
@@ 8 2 -198.552248829840295
|
||
@@ 8 3 -198.232795851700189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7627 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3434 % / 0.8938 %
|
||
|
||
||T1||/||T2|| : 8.9344
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.697277 |
|
||
| 3 6 | 1 1 | 55 | | 0.697277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.022462 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.022462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.198759
|
||
|
||
|
||
Printed all double excitations greater than 0.022246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6966 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3643 % / 0.9390 %
|
||
|
||
||T1||/||T2|| : 8.7020
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.698910 |
|
||
| 3 6 | 1 1 | 55 | | -0.698910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.008817 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.008817 |
|
||
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | 0.004940 |
|
||
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.004940 |
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.022525 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.022525 |
|
||
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | -0.006631 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.004804 |
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.021203 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.004804 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.021203 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | -0.006552 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | -0.007633 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.006552 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.007633 |
|
||
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | 0.006631 |
|
||
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | 0.007543 |
|
||
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.005331 |
|
||
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | 0.005331 |
|
||
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.007543 |
|
||
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.006361 |
|
||
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.006361 |
|
||
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.008210 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.006496 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.006573 |
|
||
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | -0.012118 |
|
||
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.007318 |
|
||
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.008311 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.004911 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.005654 |
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.012625 |
|
||
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.006769 |
|
||
| 2 7 6 6 | 13 13 1 1 | 126 67 | (+) 9564 | 0.004649 |
|
||
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | -0.007318 |
|
||
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.012118 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | 0.004911 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.005654 |
|
||
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008311 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.006496 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.006573 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.006955 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008210 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.018446 |
|
||
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.018354 |
|
||
| 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | -0.004764 |
|
||
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005708 |
|
||
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.004851 |
|
||
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.004912 |
|
||
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | 0.004851 |
|
||
| 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.006496 |
|
||
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | 0.005058 |
|
||
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | -0.005058 |
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.005314 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | 0.006195 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | -0.005579 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.018446 |
|
||
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.018354 |
|
||
| 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | 0.004764 |
|
||
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.005707 |
|
||
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.004912 |
|
||
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | 0.004851 |
|
||
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | 0.004851 |
|
||
| 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | -0.006496 |
|
||
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.005058 |
|
||
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005058 |
|
||
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | 0.005579 |
|
||
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | 0.012997 |
|
||
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.006891 |
|
||
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | -0.006172 |
|
||
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.008972 |
|
||
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.005799 |
|
||
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.007646 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.006138 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.009849 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.006253 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.006816 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.017694 |
|
||
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.007849 |
|
||
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.005184 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.012625 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.015100 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.006769 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.005993 |
|
||
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | 0.017798 |
|
||
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.006955 |
|
||
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.008225 |
|
||
| 2 5 7 5 | 1 9 1 1 | 70 93 | (+) 46722 | 0.004649 |
|
||
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.005184 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.017694 |
|
||
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.007849 |
|
||
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.012997 |
|
||
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.006891 |
|
||
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.017798 |
|
||
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008225 |
|
||
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.006172 |
|
||
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.008972 |
|
||
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.005799 |
|
||
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.007646 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.006138 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.009849 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.006253 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.006816 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.015100 |
|
||
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.005993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.198692
|
||
|
||
|
||
Printed all double excitations greater than 0.004567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.3326 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4350 % / 91.2324 %
|
||
|
||
||T1||/||T2|| : 0.3015
|
||
|
||
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 | 32 | | -0.199463 |
|
||
| 7 2 | 1 1 | 17 | | -0.199464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.561808 |
|
||
| 1 4 6 2 | 9 1 1 1 | 90 31 | (-) 15582 | 0.251309 |
|
||
| 1 4 6 2 | 8 2 1 1 | 89 32 | (-) 15697 | 0.254143 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.561808 |
|
||
| 3 1 5 2 | 15 10 1 1 | 81 40 | (-) 30073 | 0.254143 |
|
||
| 4 1 6 2 | 1 9 1 1 | 82 39 | (-) 29958 | 0.251309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.057732
|
||
|
||
|
||
Printed all double excitations greater than 0.191486
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.2852005388927239
|
||
Iter. 1: Coupled cluster CC3 energy : -199.3016155048985922
|
||
Iter. 2: Coupled cluster CC3 energy : -199.3010202504290760
|
||
Iter. 3: Coupled cluster CC3 energy : -199.3014089585600743
|
||
Iter. 4: Coupled cluster CC3 energy : -199.3014468666062271
|
||
Iter. 5: Coupled cluster CC3 energy : -199.3014329398902760
|
||
Iter. 6: Coupled cluster CC3 energy : -199.3014341626384294
|
||
Iter. 7: Coupled cluster CC3 energy : -199.3014342232569902
|
||
Iter. 8: Coupled cluster CC3 energy : -199.3014338999493873
|
||
Iter. 9: Coupled cluster CC3 energy : -199.3014339380370075
|
||
Iter. 10: Coupled cluster CC3 energy : -199.3014339267015487
|
||
Iter. 11: Coupled cluster CC3 energy : -199.3014339307267164
|
||
|
||
CC3 energy converged to within 0.10D-07 is -199.301433930727
|
||
Final 2-norm of the CC vector function: 1.20334344D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7363054449
|
||
|
||
Total RSTAR energy: -199.2852005389
|
||
|
||
Total CC3 energy: -199.3014339307
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54875
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.926021
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7425823141 20.2066926578
|
||
2 0.7635206983 20.7764550744
|
||
3 0.8751668704 23.8145019586
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.558851616577613
|
||
@@ 1 2 -198.537913232399546
|
||
@@ 1 3 -198.426267060315098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5959 %
|
||
|
||
Double Excitation Contribution : 98.4041 %
|
||
|
||
||T1||/||T2|| : 0.1273
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.087177 |
|
||
| 7 7 | 1 1 | 128 | | -0.087177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.491971 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.448520 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.491971 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.448520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9495
|
||
|
||
Printed all single excitations greater than 0.025265
|
||
|
||
Printed all double excitations greater than 0.198398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.1352 %
|
||
|
||
Double Excitation Contribution : 96.8648 %
|
||
|
||
||T1||/||T2|| : 0.1799
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 85 | | 0.120747 |
|
||
| 5 5 | 2 1 | 86 | | 0.049628 |
|
||
| 6 6 | 1 1 | 113 | | -0.078996 |
|
||
| 7 7 | 1 1 | 128 | | -0.078996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.480576 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.438761 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.480576 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.438761 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9362
|
||
|
||
Printed all single excitations greater than 0.035413
|
||
|
||
Printed all double excitations greater than 0.196840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1140 %
|
||
|
||
Double Excitation Contribution : 4.8860 %
|
||
|
||
||T1||/||T2|| : 4.4121
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.671324 |
|
||
| 7 7 | 1 1 | 128 | | 0.671324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.049252 |
|
||
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.049252 |
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.046540 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.046540 |
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.047343 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.047343 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.044707 |
|
||
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | -0.047096 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.044707 |
|
||
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | 0.047096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.195053
|
||
|
||
Printed all double excitations greater than 0.044208
|
||
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= 0.875167
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.744257 20.252255
|
||
2 0.765041 20.817817
|
||
3 0.875133 23.813585
|
||
|
||
Converged root to diff. 0.000034 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.426300755750759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6415 %
|
||
|
||
Double Excitation Contribution : 98.3585 %
|
||
|
||
||T1||/||T2|| : 0.1292
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.088465 |
|
||
| 7 7 | 1 1 | 128 | | -0.088465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.491307 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.448675 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.491307 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.448675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9492
|
||
|
||
Printed all single excitations greater than 0.025624
|
||
|
||
Printed all double excitations greater than 0.198352
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.1775 %
|
||
|
||
Double Excitation Contribution : 96.8225 %
|
||
|
||
||T1||/||T2|| : 0.1812
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 85 | | 0.121099 |
|
||
| 5 5 | 2 1 | 86 | | 0.049794 |
|
||
| 6 6 | 1 1 | 113 | | -0.079916 |
|
||
| 7 7 | 1 1 | 128 | | -0.079916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.480004 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.438898 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.480004 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.438898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9359
|
||
|
||
Printed all single excitations greater than 0.035651
|
||
|
||
Printed all double excitations greater than 0.196797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8136 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1147 %
|
||
|
||
Double Excitation Contribution : 4.8853 %
|
||
|
||
||T1||/||T2|| : 4.4125
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.671326 |
|
||
| 7 7 | 1 1 | 128 | | 0.671326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.049129 |
|
||
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.049129 |
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.046393 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.046393 |
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.047744 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.047744 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.044624 |
|
||
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | -0.047034 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.044624 |
|
||
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | 0.047034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.195054
|
||
|
||
Printed all double excitations greater than 0.044205
|
||
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= 0.765041
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.747746 20.347199
|
||
2 0.768209 20.904041
|
||
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= 0.768209
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.747649 20.344560
|
||
2 0.768129 20.901846
|
||
|
||
Converged root to diff. 0.000081 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.533305197159422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7423 %
|
||
|
||
Double Excitation Contribution : 98.2577 %
|
||
|
||
||T1||/||T2|| : 0.1332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.091242 |
|
||
| 7 7 | 1 1 | 128 | | -0.091242 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.489956 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.448958 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.489956 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.448958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9486
|
||
|
||
Printed all single excitations greater than 0.026399
|
||
|
||
Printed all double excitations greater than 0.198250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.2710 %
|
||
|
||
Double Excitation Contribution : 96.7290 %
|
||
|
||
||T1||/||T2|| : 0.1839
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 85 | | 0.121892 |
|
||
| 5 5 | 2 1 | 86 | | 0.050136 |
|
||
| 6 6 | 1 1 | 113 | | -0.081900 |
|
||
| 7 7 | 1 1 | 128 | | -0.081900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.478843 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.439136 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.478843 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.439136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9354
|
||
|
||
Printed all single excitations greater than 0.036172
|
||
|
||
Printed all double excitations greater than 0.196702
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.747649
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.748277 20.361639
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.748277
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.748259 20.361162
|
||
|
||
Converged root to diff. 0.000018 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.553174962498105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7583 %
|
||
|
||
Double Excitation Contribution : 98.2417 %
|
||
|
||
||T1||/||T2|| : 0.1338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.091676 |
|
||
| 7 7 | 1 1 | 128 | | -0.091676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.489732 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.449000 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.489732 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.449000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9485
|
||
|
||
Printed all single excitations greater than 0.026520
|
||
|
||
Printed all double excitations greater than 0.198234
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.923821
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8268921097 22.5008788973
|
||
2 0.8577647416 23.3409659441
|
||
3 0.9227291891 25.1087384860
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.474541821024360
|
||
@@ 1 2 -198.443669189174443
|
||
@@ 1 3 -198.378704741639439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8242 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5216 % / 0.6542 %
|
||
|
||
||T1||/||T2|| : 9.1678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.222220 |
|
||
| 2 2 | 1 1 | 55 | | -0.254564 |
|
||
| 3 3 | 1 1 | 70 | | -0.254564 |
|
||
| 6 6 | 1 1 | 113 | | 0.624216 |
|
||
| 7 7 | 1 1 | 128 | | 0.624216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.029406 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198821
|
||
|
||
|
||
Printed all double excitations greater than 0.021687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5726 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3801 % / 1.0473 %
|
||
|
||
||T1||/||T2|| : 8.3101
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.204189 |
|
||
| 3 3 | 1 1 | 70 | | 0.204189 |
|
||
| 6 6 | 1 1 | 113 | | 0.668898 |
|
||
| 7 7 | 1 1 | 128 | | -0.668898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.037262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.198567
|
||
|
||
|
||
Printed all double excitations greater than 0.023895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5136 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4093 % / 1.0771 %
|
||
|
||
||T1||/||T2|| : 8.1411
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.946424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.027567 |
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.026997 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.026997 |
|
||
| 1 5 5 1 | 1 1 1 2 | 87 29 | (-) 31065 | -0.025965 |
|
||
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.029402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9484
|
||
|
||
|
||
Printed all single excitations greater than 0.198508
|
||
|
||
|
||
Printed all double excitations greater than 0.024383
|
||
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= 0.922729
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.826889 22.500790
|
||
2 0.857761 23.340865
|
||
3 0.922727 25.108667
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.378707373137331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8242 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5216 % / 0.6542 %
|
||
|
||
||T1||/||T2|| : 9.1678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.222216 |
|
||
| 2 2 | 1 1 | 55 | | -0.254564 |
|
||
| 3 3 | 1 1 | 70 | | -0.254564 |
|
||
| 6 6 | 1 1 | 113 | | 0.624217 |
|
||
| 7 7 | 1 1 | 128 | | 0.624217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.029406 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198821
|
||
|
||
|
||
Printed all double excitations greater than 0.021687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5726 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3801 % / 1.0473 %
|
||
|
||
||T1||/||T2|| : 8.3101
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.204189 |
|
||
| 3 3 | 1 1 | 70 | | 0.204189 |
|
||
| 6 6 | 1 1 | 113 | | 0.668898 |
|
||
| 7 7 | 1 1 | 128 | | -0.668898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.037262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.198567
|
||
|
||
|
||
Printed all double excitations greater than 0.023895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5136 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4093 % / 1.0771 %
|
||
|
||
||T1||/||T2|| : 8.1411
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.946424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.027567 |
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.026997 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.026997 |
|
||
| 1 5 5 1 | 1 1 1 2 | 87 29 | (-) 31065 | -0.025965 |
|
||
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.029402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9484
|
||
|
||
|
||
Printed all single excitations greater than 0.198508
|
||
|
||
|
||
Printed all double excitations greater than 0.024383
|
||
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= 0.857761
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.826798 22.498304
|
||
2 0.857679 23.338645
|
||
|
||
Converged root to diff. 0.000082 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.443754495314209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8289 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5188 % / 0.6523 %
|
||
|
||
||T1||/||T2|| : 9.1862
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.222190 |
|
||
| 2 2 | 1 1 | 55 | | -0.254516 |
|
||
| 3 3 | 1 1 | 70 | | -0.254516 |
|
||
| 6 6 | 1 1 | 113 | | 0.624263 |
|
||
| 7 7 | 1 1 | 128 | | 0.624263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.029271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198825
|
||
|
||
|
||
Printed all double excitations greater than 0.021644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5787 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3785 % / 1.0428 %
|
||
|
||
||T1||/||T2|| : 8.3283
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.204121 |
|
||
| 3 3 | 1 1 | 70 | | 0.204121 |
|
||
| 6 6 | 1 1 | 113 | | 0.668943 |
|
||
| 7 7 | 1 1 | 128 | | -0.668943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.037100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.198574
|
||
|
||
|
||
Printed all double excitations greater than 0.023843
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.826798
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.826758 22.497238
|
||
|
||
Converged root to diff. 0.000039 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.474675629717751
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8308 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5178 % / 0.6514 %
|
||
|
||
||T1||/||T2|| : 9.1940
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.222175 |
|
||
| 2 2 | 1 1 | 55 | | -0.254489 |
|
||
| 3 3 | 1 1 | 70 | | -0.254489 |
|
||
| 6 6 | 1 1 | 113 | | 0.624287 |
|
||
| 7 7 | 1 1 | 128 | | 0.624287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.029222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198827
|
||
|
||
|
||
Printed all double excitations greater than 0.021626
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.898545
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3619489072 9.8491307772
|
||
2 0.7209520962 19.6181044866
|
||
3 0.8950041208 24.3543010012
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.939485023563066
|
||
@@ 2 2 -198.580481834528001
|
||
@@ 2 3 -198.406429809904523
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7308 %
|
||
|
||
Double Excitation Contribution : 4.2692 %
|
||
|
||
||T1||/||T2|| : 4.7354
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.886944 |
|
||
| 5 6 | 2 1 | 82 | | 0.403418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.078380 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.072049 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.044242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.195684
|
||
|
||
Printed all double excitations greater than 0.041324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1386 %
|
||
|
||
Double Excitation Contribution : 5.8614 %
|
||
|
||
||T1||/||T2|| : 4.0076
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | -0.389049 |
|
||
| 5 6 | 2 1 | 82 | | 0.874267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.060379 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.048678 |
|
||
| 4 5 3 5 | 5 15 1 1 | 62 99 | 11430 | -0.048721 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.048708 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.073958 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.052908 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.071248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.194050
|
||
|
||
Printed all double excitations greater than 0.048421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2852 %
|
||
|
||
Double Excitation Contribution : 8.7148 %
|
||
|
||
||T1||/||T2|| : 3.2365
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.940179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | 0.061333 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.142314 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.122755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
Printed all single excitations greater than 0.191087
|
||
|
||
Printed all double excitations greater than 0.059042
|
||
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= 0.895004
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.361951 9.849188
|
||
2 0.720946 19.617940
|
||
3 0.894997 24.354106
|
||
|
||
Converged root to diff. 0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.406436992969788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7308 %
|
||
|
||
Double Excitation Contribution : 4.2692 %
|
||
|
||
||T1||/||T2|| : 4.7354
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.886948 |
|
||
| 5 6 | 2 1 | 82 | | 0.403408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.078381 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.072050 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.044241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.195684
|
||
|
||
Printed all double excitations greater than 0.041324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1385 %
|
||
|
||
Double Excitation Contribution : 5.8615 %
|
||
|
||
||T1||/||T2|| : 4.0076
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | -0.389029 |
|
||
| 5 6 | 2 1 | 82 | | 0.874276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.060379 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.048678 |
|
||
| 4 5 3 5 | 5 15 1 1 | 62 99 | 11430 | -0.048721 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.048707 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.073958 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.052909 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.071249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.194050
|
||
|
||
Printed all double excitations greater than 0.048421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2852 %
|
||
|
||
Double Excitation Contribution : 8.7148 %
|
||
|
||
||T1||/||T2|| : 3.2365
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.940181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | 0.061333 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.142314 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.122755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
Printed all single excitations greater than 0.191087
|
||
|
||
Printed all double excitations greater than 0.059042
|
||
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= 0.720946
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.362114 9.853624
|
||
2 0.720866 19.615764
|
||
|
||
Converged root to diff. 0.000080 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.580567850191727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7570 %
|
||
|
||
Double Excitation Contribution : 4.2430 %
|
||
|
||
||T1||/||T2|| : 4.7506
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.887267 |
|
||
| 5 6 | 2 1 | 82 | | 0.403037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.078020 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.071787 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.044062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.195711
|
||
|
||
Printed all double excitations greater than 0.041197
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6158 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2297 %
|
||
|
||
Double Excitation Contribution : 5.7703 %
|
||
|
||
||T1||/||T2|| : 4.0410
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | -0.388492 |
|
||
| 5 6 | 2 1 | 82 | | 0.875050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.059328 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.048341 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.072875 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.052638 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.071006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.194144
|
||
|
||
Printed all double excitations greater than 0.048043
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.362114
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.362434 9.862317
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.362434
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.362433 9.862313
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -198.939000603106479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8042 %
|
||
|
||
Double Excitation Contribution : 4.1958 %
|
||
|
||
||T1||/||T2|| : 4.7784
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.887822 |
|
||
| 5 6 | 2 1 | 82 | | 0.402412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.077352 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.071302 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.043721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.195759
|
||
|
||
Printed all double excitations greater than 0.040967
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.876766
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3044600669 8.2847798562
|
||
2 0.7049399069 19.1823906511
|
||
3 0.8739155608 23.7804520933
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.996973863855828
|
||
@@ 2 2 -198.596494023843064
|
||
@@ 2 3 -198.427518369877703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7501 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2593 % / 0.9905 %
|
||
|
||
||T1||/||T2|| : 8.8887
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.884116 |
|
||
| 5 6 | 2 1 | 82 | | 0.443046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.032599 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.033504 |
|
||
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.026161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.198746
|
||
|
||
|
||
Printed all double excitations greater than 0.022359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0941 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5192 % / 1.3867 %
|
||
|
||
||T1||/||T2|| : 7.1742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | -0.426452 |
|
||
| 5 6 | 2 1 | 82 | | 0.864848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.031281 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | 0.027814 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.036745 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.031595 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.198085
|
||
|
||
|
||
Printed all double excitations greater than 0.027611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9993 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8523 % / 2.1484 %
|
||
|
||
||T1||/||T2|| : 5.6856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.943792 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.049472 |
|
||
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.044560 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.072399 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.062821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
|
||
Printed all single excitations greater than 0.196976
|
||
|
||
|
||
Printed all double excitations greater than 0.034645
|
||
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= 0.873916
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.304459 8.284755
|
||
2 0.704928 19.182074
|
||
3 0.873900 23.780042
|
||
|
||
Converged root to diff. 0.000015 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.427533458352428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7501 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2593 % / 0.9905 %
|
||
|
||
||T1||/||T2|| : 8.8887
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.884121 |
|
||
| 5 6 | 2 1 | 82 | | 0.443036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.032599 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.033505 |
|
||
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.026161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.198746
|
||
|
||
|
||
Printed all double excitations greater than 0.022359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0941 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5192 % / 1.3867 %
|
||
|
||
||T1||/||T2|| : 7.1742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | -0.426438 |
|
||
| 5 6 | 2 1 | 82 | | 0.864860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.031281 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | 0.027814 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.036745 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.031596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.198085
|
||
|
||
|
||
Printed all double excitations greater than 0.027611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9993 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8523 % / 2.1484 %
|
||
|
||
||T1||/||T2|| : 5.6856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.943796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.049472 |
|
||
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.044560 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.072399 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.062820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
|
||
Printed all single excitations greater than 0.196976
|
||
|
||
|
||
Printed all double excitations greater than 0.034645
|
||
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= 0.704928
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.304612 8.288916
|
||
2 0.704823 19.179219
|
||
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= 0.704823
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.304612 8.288916
|
||
2 0.704823 19.179208
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.596610979150626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7580 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2579 % / 0.9841 %
|
||
|
||
||T1||/||T2|| : 8.9171
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.884354 |
|
||
| 5 6 | 2 1 | 82 | | 0.442667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.032438 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.033386 |
|
||
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.026005 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.198754
|
||
|
||
|
||
Printed all double excitations greater than 0.022289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1238 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5106 % / 1.3655 %
|
||
|
||
||T1||/||T2|| : 7.2319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | -0.425853 |
|
||
| 5 6 | 2 1 | 82 | | 0.865366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.030764 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | 0.027466 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.036505 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.031424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.198115
|
||
|
||
|
||
Printed all double excitations greater than 0.027395
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.304612
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.304959 8.298349
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.304959
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.304959 8.298350
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -198.996475162193548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7744 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2551 % / 0.9705 %
|
||
|
||
||T1||/||T2|| : 8.9774
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.884817 |
|
||
| 5 6 | 2 1 | 82 | | 0.441941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.032082 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.033132 |
|
||
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.025670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.198771
|
||
|
||
|
||
Printed all double excitations greater than 0.022141
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.898545
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3619489072 9.8491307772
|
||
2 0.7209520962 19.6181044866
|
||
3 0.8950041208 24.3543010012
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.939485023563094
|
||
@@ 3 2 -198.580481834528001
|
||
@@ 3 3 -198.406429809904523
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7308 %
|
||
|
||
Double Excitation Contribution : 4.2692 %
|
||
|
||
||T1||/||T2|| : 4.7354
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.886944 |
|
||
| 5 7 | 2 1 | 90 | | 0.403418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.078380 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.072049 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.044242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.195684
|
||
|
||
Printed all double excitations greater than 0.041324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1386 %
|
||
|
||
Double Excitation Contribution : 5.8614 %
|
||
|
||
||T1||/||T2|| : 4.0076
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | -0.389049 |
|
||
| 5 7 | 2 1 | 90 | | 0.874267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 8 25 2 1 | 23 109 | 12551 | -0.048721 |
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.048678 |
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.048708 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.060379 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.073958 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.052908 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.071248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.194050
|
||
|
||
Printed all double excitations greater than 0.048421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2852 %
|
||
|
||
Double Excitation Contribution : 8.7148 %
|
||
|
||
||T1||/||T2|| : 3.2365
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.940179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | 0.061333 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.142314 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.122755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
Printed all single excitations greater than 0.191087
|
||
|
||
Printed all double excitations greater than 0.059042
|
||
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= 0.895004
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.361951 9.849188
|
||
2 0.720946 19.617940
|
||
3 0.894997 24.354106
|
||
|
||
Converged root to diff. 0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.406436992969759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7308 %
|
||
|
||
Double Excitation Contribution : 4.2692 %
|
||
|
||
||T1||/||T2|| : 4.7354
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.886948 |
|
||
| 5 7 | 2 1 | 90 | | 0.403408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.078381 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.072050 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.044241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.195684
|
||
|
||
Printed all double excitations greater than 0.041324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1385 %
|
||
|
||
Double Excitation Contribution : 5.8615 %
|
||
|
||
||T1||/||T2|| : 4.0076
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | -0.389029 |
|
||
| 5 7 | 2 1 | 90 | | 0.874276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 8 25 2 1 | 23 109 | 12551 | -0.048721 |
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.048678 |
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.048707 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.060379 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.073958 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.052909 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.071249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.194050
|
||
|
||
Printed all double excitations greater than 0.048421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2852 %
|
||
|
||
Double Excitation Contribution : 8.7148 %
|
||
|
||
||T1||/||T2|| : 3.2365
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.940181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | 0.061333 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.142314 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.122755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
Printed all single excitations greater than 0.191087
|
||
|
||
Printed all double excitations greater than 0.059042
|
||
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= 0.720946
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.362114 9.853624
|
||
2 0.720866 19.615764
|
||
|
||
Converged root to diff. 0.000080 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.580567850191727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7570 %
|
||
|
||
Double Excitation Contribution : 4.2430 %
|
||
|
||
||T1||/||T2|| : 4.7506
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.887267 |
|
||
| 5 7 | 2 1 | 90 | | 0.403037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.078020 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.071787 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.044062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.195711
|
||
|
||
Printed all double excitations greater than 0.041197
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6158 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2297 %
|
||
|
||
Double Excitation Contribution : 5.7703 %
|
||
|
||
||T1||/||T2|| : 4.0410
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | -0.388492 |
|
||
| 5 7 | 2 1 | 90 | | 0.875050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.048341 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.059328 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.072875 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.052638 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.071006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.194144
|
||
|
||
Printed all double excitations greater than 0.048043
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.362114
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.362434 9.862317
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.362434
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.362433 9.862313
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -198.939000603106479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8042 %
|
||
|
||
Double Excitation Contribution : 4.1958 %
|
||
|
||
||T1||/||T2|| : 4.7784
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.887822 |
|
||
| 5 7 | 2 1 | 90 | | 0.402412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.077352 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.071302 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.043721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.195759
|
||
|
||
Printed all double excitations greater than 0.040967
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.876766
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3044600669 8.2847798562
|
||
2 0.7049399069 19.1823906511
|
||
3 0.8739155608 23.7804520933
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.996973863855857
|
||
@@ 3 2 -198.596494023843064
|
||
@@ 3 3 -198.427518369877703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7501 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2593 % / 0.9905 %
|
||
|
||
||T1||/||T2|| : 8.8887
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.884116 |
|
||
| 5 7 | 2 1 | 90 | | 0.443046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.032599 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.033504 |
|
||
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.026161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.198746
|
||
|
||
|
||
Printed all double excitations greater than 0.022359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0941 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5192 % / 1.3867 %
|
||
|
||
||T1||/||T2|| : 7.1742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | -0.426452 |
|
||
| 5 7 | 2 1 | 90 | | 0.864848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | 0.027814 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.031281 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.036745 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.031595 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.198085
|
||
|
||
|
||
Printed all double excitations greater than 0.027611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9993 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8523 % / 2.1484 %
|
||
|
||
||T1||/||T2|| : 5.6856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.943792 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.044560 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.049472 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.072399 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.062821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
|
||
Printed all single excitations greater than 0.196976
|
||
|
||
|
||
Printed all double excitations greater than 0.034645
|
||
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= 0.873916
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.304459 8.284755
|
||
2 0.704928 19.182074
|
||
3 0.873900 23.780042
|
||
|
||
Converged root to diff. 0.000015 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.427533458352428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7501 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2593 % / 0.9905 %
|
||
|
||
||T1||/||T2|| : 8.8887
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.884121 |
|
||
| 5 7 | 2 1 | 90 | | 0.443036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.032599 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.033505 |
|
||
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.026161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.198746
|
||
|
||
|
||
Printed all double excitations greater than 0.022359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0941 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5192 % / 1.3867 %
|
||
|
||
||T1||/||T2|| : 7.1742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | -0.426438 |
|
||
| 5 7 | 2 1 | 90 | | 0.864860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | 0.027814 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.031281 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.036745 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.031596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.198085
|
||
|
||
|
||
Printed all double excitations greater than 0.027611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9993 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8523 % / 2.1484 %
|
||
|
||
||T1||/||T2|| : 5.6856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.943796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.044560 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.049472 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.072399 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.062820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
|
||
Printed all single excitations greater than 0.196976
|
||
|
||
|
||
Printed all double excitations greater than 0.034645
|
||
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= 0.704928
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.304612 8.288916
|
||
2 0.704823 19.179219
|
||
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= 0.704823
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.304612 8.288916
|
||
2 0.704823 19.179208
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.596610979150626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7580 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2579 % / 0.9841 %
|
||
|
||
||T1||/||T2|| : 8.9171
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.884354 |
|
||
| 5 7 | 2 1 | 90 | | 0.442667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.032438 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.033386 |
|
||
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.026005 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.198754
|
||
|
||
|
||
Printed all double excitations greater than 0.022289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1238 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5106 % / 1.3655 %
|
||
|
||
||T1||/||T2|| : 7.2319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | -0.425853 |
|
||
| 5 7 | 2 1 | 90 | | 0.865366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | 0.027466 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.030764 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.036505 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.031424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.198115
|
||
|
||
|
||
Printed all double excitations greater than 0.027395
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.304612
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.304959 8.298349
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.304959
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.304959 8.298350
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -198.996475162193576
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7744 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2551 % / 0.9705 %
|
||
|
||
||T1||/||T2|| : 8.9774
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.884817 |
|
||
| 5 7 | 2 1 | 90 | | 0.441941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.032082 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.033132 |
|
||
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.025670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.198771
|
||
|
||
|
||
Printed all double excitations greater than 0.022141
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.926023
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7425827029 20.2067032372
|
||
2 0.8746233155 23.7997110771
|
||
3 0.8751672462 23.8145121845
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.558851227792161
|
||
@@ 4 2 -198.426810615224809
|
||
@@ 4 3 -198.426266684520499
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0451 %
|
||
|
||
Double Excitation Contribution : 98.9549 %
|
||
|
||
||T1||/||T2|| : 0.1028
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.070548 |
|
||
| 7 6 | 1 1 | 55 | | -0.070548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.796252 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.362965 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.362965 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.207819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.020446
|
||
|
||
Printed all double excitations greater than 0.198952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7997 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4421 %
|
||
|
||
Double Excitation Contribution : 4.5579 %
|
||
|
||
||T1||/||T2|| : 4.5760
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.671817 |
|
||
| 7 6 | 1 1 | 55 | | 0.671817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.042972 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.042972 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.042972 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.042972 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.044546 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | -0.046790 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.044546 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | 0.046790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.195389
|
||
|
||
Printed all double excitations greater than 0.042699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1436 %
|
||
|
||
Double Excitation Contribution : 5.8564 %
|
||
|
||
||T1||/||T2|| : 4.0094
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.667890 |
|
||
| 7 6 | 1 1 | 55 | | 0.667890 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.094201 |
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.048465 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.048465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9517
|
||
|
||
Printed all single excitations greater than 0.194055
|
||
|
||
Printed all double excitations greater than 0.048400
|
||
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= 0.875167
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.744258 20.252281
|
||
2 0.874562 23.798039
|
||
3 0.875135 23.813623
|
||
|
||
Converged root to diff. 0.000033 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.426299351880260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0756 %
|
||
|
||
Double Excitation Contribution : 98.9244 %
|
||
|
||
||T1||/||T2|| : 0.1043
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.071613 |
|
||
| 7 6 | 1 1 | 55 | | -0.071613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.795438 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.363207 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.363207 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.208730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.020742
|
||
|
||
Printed all double excitations greater than 0.198921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4574 %
|
||
|
||
Double Excitation Contribution : 4.5426 %
|
||
|
||
||T1||/||T2|| : 4.5841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.671887 |
|
||
| 7 6 | 1 1 | 55 | | 0.671887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.042842 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.042842 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.042842 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.042842 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.044472 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | -0.046733 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.044472 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | 0.046733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9584
|
||
|
||
Printed all single excitations greater than 0.195405
|
||
|
||
Printed all double excitations greater than 0.042627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8136 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1385 %
|
||
|
||
Double Excitation Contribution : 5.8615 %
|
||
|
||
||T1||/||T2|| : 4.0076
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.667875 |
|
||
| 7 6 | 1 1 | 55 | | 0.667875 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.095012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
Printed all single excitations greater than 0.194050
|
||
|
||
Printed all double excitations greater than 0.048421
|
||
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= 0.874562
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.744277 20.252816
|
||
2 0.874561 23.798007
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.426873227298046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0756 %
|
||
|
||
Double Excitation Contribution : 98.9244 %
|
||
|
||
||T1||/||T2|| : 0.1043
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.071613 |
|
||
| 7 6 | 1 1 | 55 | | -0.071613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.795438 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.363207 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.363207 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.208730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.020742
|
||
|
||
Printed all double excitations greater than 0.198921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4574 %
|
||
|
||
Double Excitation Contribution : 4.5426 %
|
||
|
||
||T1||/||T2|| : 4.5841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.671887 |
|
||
| 7 6 | 1 1 | 55 | | 0.671887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.042842 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.042842 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.042842 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.042842 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.044472 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | -0.046733 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.044472 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | 0.046733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9584
|
||
|
||
Printed all single excitations greater than 0.195405
|
||
|
||
Printed all double excitations greater than 0.042627
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.744277
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.748380 20.364467
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.748380
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.748255 20.361059
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.748255
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.748259 20.361163
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.553174920749314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1559 %
|
||
|
||
Double Excitation Contribution : 98.8441 %
|
||
|
||
||T1||/||T2|| : 0.1081
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.074335 |
|
||
| 7 6 | 1 1 | 55 | | -0.074335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.793481 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.363756 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.363756 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.210846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.021503
|
||
|
||
Printed all double excitations greater than 0.198841
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.903164
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7099663935 19.3191683107
|
||
2 0.8577381621 23.3402426803
|
||
3 0.8756535710 23.8277457546
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.591467537188890
|
||
@@ 4 2 -198.443695768631102
|
||
@@ 4 3 -198.425780359752594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6954 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3939 % / 96.9106 %
|
||
|
||
||T1||/||T2|| : 0.1664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.112356 |
|
||
| 7 6 | 1 1 | 55 | | -0.112356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.803339 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.360996 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.360996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
|
||
Printed all single excitations greater than 0.032836
|
||
|
||
|
||
Printed all double excitations greater than 0.197286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5746 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3796 % / 1.0458 %
|
||
|
||
||T1||/||T2|| : 8.3160
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.204176 |
|
||
| 3 2 | 1 1 | 17 | | -0.204176 |
|
||
| 6 7 | 1 1 | 70 | | 0.668909 |
|
||
| 7 6 | 1 1 | 55 | | 0.668909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005746 |
|
||
| 8 2 6 1 | 1 1 1 2 | 81 16 | (-) 1821 | 0.005168 |
|
||
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.005218 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.004916 |
|
||
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | -0.004833 |
|
||
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005746 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.004916 |
|
||
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | -0.004833 |
|
||
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.005218 |
|
||
| 8 6 6 5 | 1 1 1 1 | 81 66 | (-) 7621 | 0.006051 |
|
||
| 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.005385 |
|
||
| 3 5 1 6 | 1 9 2 1 | 16 89 | (-) 10224 | -0.005168 |
|
||
| 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.005385 |
|
||
| 7 5 5 6 | 1 9 1 1 | 66 89 | (-) 10274 | -0.006051 |
|
||
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006101 |
|
||
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.006101 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.013086 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.016527 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.006964 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007083 |
|
||
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.006402 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005833 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.012317 |
|
||
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.006206 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.008416 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.012316 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007623 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009619 |
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.020006 |
|
||
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.008688 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.005019 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.006615 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.017204 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.007211 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007398 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | 0.005979 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.018649 |
|
||
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.007661 |
|
||
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.008393 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.005019 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.006615 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.020006 |
|
||
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.008688 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.013086 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.016527 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.006964 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.007083 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | 0.005979 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.018649 |
|
||
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.007661 |
|
||
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.008393 |
|
||
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.006402 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.005833 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.012317 |
|
||
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | 0.006206 |
|
||
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.007211 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.008416 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.012316 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007623 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.009619 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.017204 |
|
||
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.007398 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.018584 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.021310 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.018471 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.022863 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | 0.006584 |
|
||
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.008984 |
|
||
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.006232 |
|
||
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.005845 |
|
||
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.008348 |
|
||
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006397 |
|
||
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.012326 |
|
||
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.007975 |
|
||
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.007925 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.018584 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.021310 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.018471 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.022863 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | 0.006584 |
|
||
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.012326 |
|
||
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.007975 |
|
||
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.007925 |
|
||
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.006900 |
|
||
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.008984 |
|
||
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006232 |
|
||
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.005845 |
|
||
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.008348 |
|
||
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.006397 |
|
||
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.006900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.198569
|
||
|
||
|
||
Printed all double excitations greater than 0.004776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8277 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2009 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4283 % / 1.3709 %
|
||
|
||
||T1||/||T2|| : 7.3880
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.680518 |
|
||
| 7 6 | 1 1 | 55 | | 0.680518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.041488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
|
||
Printed all single excitations greater than 0.198193
|
||
|
||
|
||
Printed all double excitations greater than 0.026826
|
||
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= 0.875654
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.710963 19.346280
|
||
2 0.857705 23.339339
|
||
3 0.875634 23.827203
|
||
|
||
Converged root to diff. 0.000020 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.425800296108775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7342 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3935 % / 96.8723 %
|
||
|
||
||T1||/||T2|| : 0.1677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.113206 |
|
||
| 7 6 | 1 1 | 55 | | -0.113206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.802797 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.361116 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.361116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
|
||
Printed all single excitations greater than 0.033071
|
||
|
||
|
||
Printed all double excitations greater than 0.197247
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5770 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3789 % / 1.0441 %
|
||
|
||
||T1||/||T2|| : 8.3231
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.204142 |
|
||
| 3 2 | 1 1 | 17 | | -0.204142 |
|
||
| 6 7 | 1 1 | 70 | | 0.668930 |
|
||
| 7 6 | 1 1 | 55 | | 0.668930 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005743 |
|
||
| 8 2 6 1 | 1 1 1 2 | 81 16 | (-) 1821 | 0.005162 |
|
||
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.005214 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.004909 |
|
||
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | -0.004829 |
|
||
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005743 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.004909 |
|
||
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | -0.004829 |
|
||
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.005214 |
|
||
| 8 6 6 5 | 1 1 1 1 | 81 66 | (-) 7621 | 0.006047 |
|
||
| 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.005382 |
|
||
| 3 5 1 6 | 1 9 2 1 | 16 89 | (-) 10224 | -0.005162 |
|
||
| 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.005382 |
|
||
| 7 5 5 6 | 1 9 1 1 | 66 89 | (-) 10274 | -0.006047 |
|
||
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006095 |
|
||
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.006095 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.013062 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.016502 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.006960 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007082 |
|
||
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.006397 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005830 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.012311 |
|
||
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.006203 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.008402 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.012300 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007614 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009608 |
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.019976 |
|
||
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.008685 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.005017 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.006612 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.017176 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.007207 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007396 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | 0.005970 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.018624 |
|
||
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.007656 |
|
||
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.008392 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.005017 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.006612 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.019976 |
|
||
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.008685 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.013062 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.016502 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.006960 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.007082 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | 0.005970 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.018624 |
|
||
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.007656 |
|
||
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.008392 |
|
||
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.006397 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.005830 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.012311 |
|
||
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | 0.006203 |
|
||
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.007207 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.008402 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.012300 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007614 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.009608 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.017176 |
|
||
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.007396 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.018567 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.021294 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.018457 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.022849 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | 0.006584 |
|
||
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.008969 |
|
||
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.006227 |
|
||
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.005844 |
|
||
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.008342 |
|
||
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006390 |
|
||
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.012308 |
|
||
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.007968 |
|
||
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.007923 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.018567 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.021294 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.018457 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.022849 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | 0.006584 |
|
||
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.012308 |
|
||
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.007968 |
|
||
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.007923 |
|
||
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.006891 |
|
||
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.008969 |
|
||
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006227 |
|
||
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.005844 |
|
||
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.008342 |
|
||
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.006390 |
|
||
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.006891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.198572
|
||
|
||
|
||
Printed all double excitations greater than 0.004772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2021 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4275 % / 1.3704 %
|
||
|
||
||T1||/||T2|| : 7.3906
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.680527 |
|
||
| 7 6 | 1 1 | 55 | | 0.680527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.041641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
|
||
Printed all single excitations greater than 0.198194
|
||
|
||
|
||
Printed all double excitations greater than 0.026817
|
||
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= 0.857705
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.711605 19.363757
|
||
2 0.857684 23.338762
|
||
|
||
Converged root to diff. 0.000021 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.443750176876875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7596 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3929 % / 96.8475 %
|
||
|
||
||T1||/||T2|| : 0.1685
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.113754 |
|
||
| 7 6 | 1 1 | 55 | | -0.113754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.802428 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.361214 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.361214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.033224
|
||
|
||
|
||
Printed all double excitations greater than 0.197221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3388 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5788 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3784 % / 1.0428 %
|
||
|
||
||T1||/||T2|| : 8.3285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.204124 |
|
||
| 3 2 | 1 1 | 17 | | -0.204124 |
|
||
| 6 7 | 1 1 | 70 | | 0.668942 |
|
||
| 7 6 | 1 1 | 55 | | 0.668942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005742 |
|
||
| 8 2 6 1 | 1 1 1 2 | 81 16 | (-) 1821 | 0.005156 |
|
||
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.005213 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.004905 |
|
||
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | -0.004828 |
|
||
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005742 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.004905 |
|
||
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | -0.004828 |
|
||
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.005213 |
|
||
| 8 6 6 5 | 1 1 1 1 | 81 66 | (-) 7621 | 0.006044 |
|
||
| 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.005381 |
|
||
| 3 5 1 6 | 1 9 2 1 | 16 89 | (-) 10224 | -0.005156 |
|
||
| 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.005381 |
|
||
| 7 5 5 6 | 1 9 1 1 | 66 89 | (-) 10274 | -0.006044 |
|
||
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006093 |
|
||
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.006093 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.013042 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.016481 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.006959 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007081 |
|
||
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.006393 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005827 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.012305 |
|
||
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.006201 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.008390 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.012285 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007608 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009601 |
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.019951 |
|
||
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.008684 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.005016 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.006612 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.017152 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.007206 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007395 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | 0.005963 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.018602 |
|
||
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.007655 |
|
||
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.008391 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.005016 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.006612 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.019951 |
|
||
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.008684 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.013042 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.016481 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.006959 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.007081 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | 0.005963 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.018602 |
|
||
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.007655 |
|
||
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.008391 |
|
||
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.006393 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.005827 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.012305 |
|
||
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | 0.006201 |
|
||
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.007206 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.008390 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.012285 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007608 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.009601 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.017152 |
|
||
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.007395 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.018554 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.021282 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.018448 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.022840 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | 0.006584 |
|
||
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.008957 |
|
||
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.006225 |
|
||
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.005844 |
|
||
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.008340 |
|
||
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006386 |
|
||
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.012295 |
|
||
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.007966 |
|
||
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.007923 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.018554 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.021282 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.018448 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.022840 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | 0.006584 |
|
||
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.012295 |
|
||
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.007966 |
|
||
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.007923 |
|
||
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.006887 |
|
||
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.008957 |
|
||
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006225 |
|
||
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.005844 |
|
||
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.008340 |
|
||
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.006386 |
|
||
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.006887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.198574
|
||
|
||
|
||
Printed all double excitations greater than 0.004769
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.711605
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.716621 19.500255
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.716621
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.716456 19.495766
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.716456
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.716462 19.495910
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.584972387751947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.9645 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3902 % / 96.6453 %
|
||
|
||
||T1||/||T2|| : 0.1748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.118115 |
|
||
| 7 6 | 1 1 | 55 | | -0.118115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.799745 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.361773 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.361773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
|
||
Printed all single excitations greater than 0.034435
|
||
|
||
|
||
Printed all double excitations greater than 0.197013
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.833758
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7063861045 19.2217436895
|
||
2 0.7313915474 19.9021764048
|
||
3 0.8295111800 22.5721474258
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.595047826250493
|
||
@@ 5 2 -198.570042383307197
|
||
@@ 5 3 -198.471922750714384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1621 %
|
||
|
||
Double Excitation Contribution : 4.8379 %
|
||
|
||
||T1||/||T2|| : 4.4351
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.490792 |
|
||
| 3 7 | 1 1 | 129 | | -0.490792 |
|
||
| 5 1 | 1 2 | 29 | | 0.632979 |
|
||
| 5 1 | 2 2 | 30 | | 0.227055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.046442 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.046442 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.055267 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.048868 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.048368 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.048368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.195102
|
||
|
||
Printed all double excitations greater than 0.043990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0556 %
|
||
|
||
Double Excitation Contribution : 4.9444 %
|
||
|
||
||T1||/||T2|| : 4.3846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.686086 |
|
||
| 3 7 | 1 1 | 129 | | 0.686086 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.048865 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.048865 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.050121 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.050121 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.068789 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.045868 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.068789 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.045868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.194993
|
||
|
||
Printed all double excitations greater than 0.044472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4530 %
|
||
|
||
Double Excitation Contribution : 5.5470 %
|
||
|
||
||T1||/||T2|| : 4.1265
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.451122 |
|
||
| 3 7 | 1 1 | 129 | | 0.451122 |
|
||
| 5 1 | 1 2 | 29 | | 0.705906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.051803 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.051803 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.070914 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.057452 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.047539 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.047539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.194374
|
||
|
||
Printed all double excitations greater than 0.047104
|
||
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= 0.829511
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.706387 19.221758
|
||
2 0.731383 19.901942
|
||
3 0.829513 22.572186
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.471921341483323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1632 %
|
||
|
||
Double Excitation Contribution : 4.8368 %
|
||
|
||
||T1||/||T2|| : 4.4357
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.490842 |
|
||
| 3 7 | 1 1 | 129 | | -0.490842 |
|
||
| 5 1 | 1 2 | 29 | | 0.632917 |
|
||
| 5 1 | 2 2 | 30 | | 0.227045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.046437 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.046437 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.055257 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.048861 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.048358 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.048358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.195103
|
||
|
||
Printed all double excitations greater than 0.043985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0556 %
|
||
|
||
Double Excitation Contribution : 4.9444 %
|
||
|
||
||T1||/||T2|| : 4.3846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.686086 |
|
||
| 3 7 | 1 1 | 129 | | 0.686086 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.048865 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.048865 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.050121 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.050121 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.068789 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.045868 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.068789 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.045868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.194993
|
||
|
||
Printed all double excitations greater than 0.044472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4545 %
|
||
|
||
Double Excitation Contribution : 5.5455 %
|
||
|
||
||T1||/||T2|| : 4.1271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.451114 |
|
||
| 3 7 | 1 1 | 129 | | 0.451114 |
|
||
| 5 1 | 1 2 | 29 | | 0.705926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.051792 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.051792 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.070910 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.057450 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.047525 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.047525 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.194375
|
||
|
||
Printed all double excitations greater than 0.047098
|
||
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= 0.731383
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.706385 19.221719
|
||
2 0.731278 19.899096
|
||
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= 0.731278
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.706385 19.221717
|
||
2 0.731278 19.899090
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.570155801394321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1892 %
|
||
|
||
Double Excitation Contribution : 4.8108 %
|
||
|
||
||T1||/||T2|| : 4.4482
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.491947 |
|
||
| 3 7 | 1 1 | 129 | | -0.491947 |
|
||
| 5 1 | 1 2 | 29 | | 0.631575 |
|
||
| 5 1 | 2 2 | 30 | | 0.226665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.046340 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.046340 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.055035 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.048670 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.048173 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.048173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.195130
|
||
|
||
Printed all double excitations greater than 0.043867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0919 %
|
||
|
||
Double Excitation Contribution : 4.9081 %
|
||
|
||
||T1||/||T2|| : 4.4017
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.686221 |
|
||
| 3 7 | 1 1 | 129 | | 0.686221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.048677 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.048677 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.049987 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.049987 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.068411 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.045647 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.068411 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.045647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.195030
|
||
|
||
Printed all double excitations greater than 0.044308
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.706385
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.706387 19.221765
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.595047051886780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1959 %
|
||
|
||
Double Excitation Contribution : 4.8041 %
|
||
|
||
||T1||/||T2|| : 4.4515
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.492200 |
|
||
| 3 7 | 1 1 | 129 | | -0.492200 |
|
||
| 5 1 | 1 2 | 29 | | 0.631273 |
|
||
| 5 1 | 2 2 | 30 | | 0.226571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.046315 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.046315 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.054982 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.048625 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.048129 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.048129 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.195137
|
||
|
||
Printed all double excitations greater than 0.043836
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.716864
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5752771630 15.6540879087
|
||
2 0.6964458338 18.9512551647
|
||
3 0.7182703460 19.5451303526
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.726156767761495
|
||
@@ 5 2 -198.604988096937461
|
||
@@ 5 3 -198.583163584690510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2057 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1682 % / 0.6261 %
|
||
|
||
||T1||/||T2|| : 11.1757
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.867462 |
|
||
| 5 1 | 2 2 | 30 | | 0.474095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.005903 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008418 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.008871 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.003883 |
|
||
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.003769 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.006155 |
|
||
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004864 |
|
||
| 5 1 1 1 | 28 2 1 1 | 28 2 | (-) 171 | -0.005137 |
|
||
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.006350 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.004462 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.010186 |
|
||
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | 0.005632 |
|
||
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004869 |
|
||
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004869 |
|
||
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004486 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.007703 |
|
||
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.005969 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.009223 |
|
||
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.004441 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.009223 |
|
||
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.004441 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.015895 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.007423 |
|
||
| 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.005378 |
|
||
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.004262 |
|
||
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.004262 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.008026 |
|
||
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.005822 |
|
||
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004551 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.006155 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012947 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.010402 |
|
||
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.004240 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.009453 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008504 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.008419 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.007169 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.009424 |
|
||
| 7 1 3 1 | 14 3 1 2 | 85 30 | (+) 4232 | 0.003619 |
|
||
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.006022 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003902 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.004490 |
|
||
| 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003915 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.007169 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.009424 |
|
||
| 1 1 5 1 | 14 3 1 2 | 100 30 | (+) 4247 | 0.003619 |
|
||
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.006022 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003902 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.004490 |
|
||
| 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003915 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003599 |
|
||
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | 0.005197 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003599 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.009277 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.004484 |
|
||
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003619 |
|
||
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.004484 |
|
||
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003619 |
|
||
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.008065 |
|
||
| 3 5 7 5 | 15 2 1 1 | 143 86 | (-) 12298 | -0.004394 |
|
||
| 3 5 7 5 | 11 5 1 1 | 139 89 | (-) 12723 | 0.003596 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.003919 |
|
||
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003732 |
|
||
| 1 6 5 6 | 27 3 1 1 | 113 115 | (-) 16415 | -0.003628 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.008568 |
|
||
| 2 6 6 6 | 3 1 1 1 | 116 113 | (-) 16132 | 0.004645 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.012713 |
|
||
| 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.007004 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.003919 |
|
||
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003732 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.008568 |
|
||
| 1 7 5 7 | 15 1 1 1 | 101 128 | (-) 18262 | 0.004645 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.012713 |
|
||
| 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.007004 |
|
||
| 1 7 5 7 | 12 3 1 1 | 98 130 | (-) 18545 | -0.003628 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007539 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003675 |
|
||
| 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.006430 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.007998 |
|
||
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003638 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.005367 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | -0.005828 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.005940 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.007110 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.005323 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007926 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004480 |
|
||
| 1 6 6 5 | 1 3 1 1 | 82 68 | (+) 28160 | -0.004595 |
|
||
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.005113 |
|
||
| 2 5 5 6 | 15 4 1 1 | 81 84 | (-) 30015 | 0.004082 |
|
||
| 2 8 5 7 | 15 1 1 1 | 81 109 | (-) 32915 | 0.004082 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007539 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003675 |
|
||
| 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.006430 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.007998 |
|
||
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003638 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.005367 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | -0.005828 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.005940 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.007110 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.005323 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007926 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004480 |
|
||
| 1 7 7 5 | 1 3 1 1 | 90 68 | (+) 41624 | -0.004595 |
|
||
| 4 8 6 6 | 8 2 1 1 | 89 82 | (-) 43247 | 0.004082 |
|
||
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.005113 |
|
||
| 4 5 6 7 | 8 4 1 1 | 89 92 | (-) 44407 | -0.004082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.199204
|
||
|
||
|
||
Printed all double excitations greater than 0.003565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5339 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5157 % / 0.9504 %
|
||
|
||
||T1||/||T2|| : 8.1981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.687802 |
|
||
| 3 7 | 1 1 | 129 | | 0.687802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.025100 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.025100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.198528
|
||
|
||
|
||
Printed all double excitations greater than 0.024216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3514 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4481 % / 1.2006 %
|
||
|
||
||T1||/||T2|| : 7.7237
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.695775 |
|
||
| 3 7 | 1 1 | 129 | | 0.695775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.026582 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | -0.026582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198345
|
||
|
||
|
||
Printed all double excitations greater than 0.025680
|
||
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= 0.718270
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.575276 15.654065
|
||
2 0.696451 18.951383
|
||
3 0.718275 19.545266
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.583158615768696
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2057 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1682 % / 0.6261 %
|
||
|
||
||T1||/||T2|| : 11.1757
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.867462 |
|
||
| 5 1 | 2 2 | 30 | | 0.474095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.005903 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008418 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.008871 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.003883 |
|
||
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.003769 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.006155 |
|
||
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004864 |
|
||
| 5 1 1 1 | 28 2 1 1 | 28 2 | (-) 171 | -0.005137 |
|
||
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.006350 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.004462 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.010186 |
|
||
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | 0.005632 |
|
||
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004869 |
|
||
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004869 |
|
||
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004486 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.007703 |
|
||
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.005969 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.009223 |
|
||
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.004441 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.009223 |
|
||
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.004441 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.015895 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.007423 |
|
||
| 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.005378 |
|
||
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.004262 |
|
||
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.004262 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.008026 |
|
||
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.005822 |
|
||
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004551 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.006155 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012947 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.010402 |
|
||
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.004240 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.009453 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008504 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.008419 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.007169 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.009424 |
|
||
| 7 1 3 1 | 14 3 1 2 | 85 30 | (+) 4232 | 0.003619 |
|
||
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.006022 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003902 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.004490 |
|
||
| 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003915 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.007169 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.009424 |
|
||
| 1 1 5 1 | 14 3 1 2 | 100 30 | (+) 4247 | 0.003619 |
|
||
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.006022 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003902 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.004490 |
|
||
| 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003915 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003599 |
|
||
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | 0.005197 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003599 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.009277 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.004484 |
|
||
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003619 |
|
||
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.004484 |
|
||
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003619 |
|
||
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.008065 |
|
||
| 3 5 7 5 | 15 2 1 1 | 143 86 | (-) 12298 | -0.004394 |
|
||
| 3 5 7 5 | 11 5 1 1 | 139 89 | (-) 12723 | 0.003596 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.003919 |
|
||
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003732 |
|
||
| 1 6 5 6 | 27 3 1 1 | 113 115 | (-) 16415 | -0.003628 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.008568 |
|
||
| 2 6 6 6 | 3 1 1 1 | 116 113 | (-) 16132 | 0.004645 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.012713 |
|
||
| 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.007004 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.003919 |
|
||
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003732 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.008568 |
|
||
| 1 7 5 7 | 15 1 1 1 | 101 128 | (-) 18262 | 0.004645 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.012713 |
|
||
| 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.007004 |
|
||
| 1 7 5 7 | 12 3 1 1 | 98 130 | (-) 18545 | -0.003628 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007539 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003675 |
|
||
| 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.006430 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.007998 |
|
||
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003638 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.005367 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | -0.005828 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.005940 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.007110 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.005323 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007926 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004480 |
|
||
| 1 6 6 5 | 1 3 1 1 | 82 68 | (+) 28160 | -0.004595 |
|
||
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.005113 |
|
||
| 2 5 5 6 | 15 4 1 1 | 81 84 | (-) 30015 | 0.004082 |
|
||
| 2 8 5 7 | 15 1 1 1 | 81 109 | (-) 32915 | 0.004082 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007539 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003675 |
|
||
| 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.006430 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.007998 |
|
||
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003638 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.005367 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | -0.005828 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.005940 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.007110 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.005323 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007926 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004480 |
|
||
| 1 7 7 5 | 1 3 1 1 | 90 68 | (+) 41624 | -0.004595 |
|
||
| 4 8 6 6 | 8 2 1 1 | 89 82 | (-) 43247 | 0.004082 |
|
||
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.005113 |
|
||
| 4 5 6 7 | 8 4 1 1 | 89 92 | (-) 44407 | -0.004082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.199204
|
||
|
||
|
||
Printed all double excitations greater than 0.003565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5339 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5157 % / 0.9504 %
|
||
|
||
||T1||/||T2|| : 8.1981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.687802 |
|
||
| 3 7 | 1 1 | 129 | | 0.687802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.025100 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.025100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.198528
|
||
|
||
|
||
Printed all double excitations greater than 0.024216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3514 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4481 % / 1.2006 %
|
||
|
||
||T1||/||T2|| : 7.7237
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.695775 |
|
||
| 3 7 | 1 1 | 129 | | 0.695775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.026582 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | -0.026582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198345
|
||
|
||
|
||
Printed all double excitations greater than 0.025680
|
||
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= 0.696451
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.575290 15.654424
|
||
2 0.696418 18.950510
|
||
|
||
Converged root to diff. 0.000032 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.605015470562080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2057 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1682 % / 0.6261 %
|
||
|
||
||T1||/||T2|| : 11.1757
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.867456 |
|
||
| 5 1 | 2 2 | 30 | | 0.474097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.005903 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008418 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.008871 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.003883 |
|
||
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.003769 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.006155 |
|
||
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004864 |
|
||
| 5 1 1 1 | 28 2 1 1 | 28 2 | (-) 171 | -0.005137 |
|
||
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.006350 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.004462 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.010186 |
|
||
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | 0.005632 |
|
||
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004869 |
|
||
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004869 |
|
||
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004486 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.007703 |
|
||
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.005969 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.009224 |
|
||
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.004441 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.009224 |
|
||
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.004441 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.015895 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.007423 |
|
||
| 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.005378 |
|
||
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.004263 |
|
||
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.004263 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.008026 |
|
||
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.005822 |
|
||
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004551 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.006155 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012947 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.010402 |
|
||
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.004240 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.009453 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008504 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.008419 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.007169 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.009424 |
|
||
| 7 1 3 1 | 14 3 1 2 | 85 30 | (+) 4232 | 0.003619 |
|
||
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.006022 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003902 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.004490 |
|
||
| 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003915 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.007169 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.009424 |
|
||
| 1 1 5 1 | 14 3 1 2 | 100 30 | (+) 4247 | 0.003619 |
|
||
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.006022 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003902 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.004490 |
|
||
| 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003915 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003599 |
|
||
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | 0.005197 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003599 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.009277 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.004484 |
|
||
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003619 |
|
||
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.004484 |
|
||
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003619 |
|
||
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.008065 |
|
||
| 3 5 7 5 | 15 2 1 1 | 143 86 | (-) 12298 | -0.004394 |
|
||
| 3 5 7 5 | 11 5 1 1 | 139 89 | (-) 12723 | 0.003596 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.003919 |
|
||
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003732 |
|
||
| 1 6 5 6 | 27 3 1 1 | 113 115 | (-) 16415 | -0.003628 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.008568 |
|
||
| 2 6 6 6 | 3 1 1 1 | 116 113 | (-) 16132 | 0.004645 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.012713 |
|
||
| 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.007004 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.003919 |
|
||
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003732 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.008568 |
|
||
| 1 7 5 7 | 15 1 1 1 | 101 128 | (-) 18262 | 0.004645 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.012713 |
|
||
| 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.007004 |
|
||
| 1 7 5 7 | 12 3 1 1 | 98 130 | (-) 18545 | -0.003628 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007539 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003675 |
|
||
| 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.006430 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.007997 |
|
||
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003638 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.005366 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | -0.005828 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.005941 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.007111 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.005323 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007926 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004480 |
|
||
| 1 6 6 5 | 1 3 1 1 | 82 68 | (+) 28160 | -0.004595 |
|
||
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.005113 |
|
||
| 2 5 5 6 | 15 4 1 1 | 81 84 | (-) 30015 | 0.004082 |
|
||
| 2 8 5 7 | 15 1 1 1 | 81 109 | (-) 32915 | 0.004082 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007539 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003675 |
|
||
| 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.006430 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.007997 |
|
||
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003638 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.005366 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | -0.005828 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.005941 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.007111 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.005323 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007926 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004480 |
|
||
| 1 7 7 5 | 1 3 1 1 | 90 68 | (+) 41624 | -0.004595 |
|
||
| 4 8 6 6 | 8 2 1 1 | 89 82 | (-) 43247 | 0.004082 |
|
||
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.005113 |
|
||
| 4 5 6 7 | 8 4 1 1 | 89 92 | (-) 44407 | -0.004082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.199204
|
||
|
||
|
||
Printed all double excitations greater than 0.003565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5356 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5150 % / 0.9494 %
|
||
|
||
||T1||/||T2|| : 8.2029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.687811 |
|
||
| 3 7 | 1 1 | 129 | | 0.687811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.025085 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.025085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.198530
|
||
|
||
|
||
Printed all double excitations greater than 0.024202
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.575290
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.575441 15.658552
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.575441
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.575441 15.658550
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.725992792916145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2085 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1677 % / 0.6239 %
|
||
|
||
||T1||/||T2|| : 11.1953
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.867524 |
|
||
| 5 1 | 2 2 | 30 | | 0.473990 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.005891 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008397 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.008862 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.003879 |
|
||
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.003767 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.006144 |
|
||
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004855 |
|
||
| 5 1 1 1 | 28 2 1 1 | 28 2 | (-) 171 | -0.005130 |
|
||
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.006344 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.004458 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.010177 |
|
||
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | 0.005627 |
|
||
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004861 |
|
||
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004861 |
|
||
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004485 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.007697 |
|
||
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.005967 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.009188 |
|
||
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.004438 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.009188 |
|
||
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.004438 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.015867 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.007410 |
|
||
| 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.005374 |
|
||
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.004257 |
|
||
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.004257 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.008021 |
|
||
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.005818 |
|
||
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004549 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.006144 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012903 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.010381 |
|
||
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.004237 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.009433 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008490 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.008408 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.007133 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.009380 |
|
||
| 7 1 3 1 | 14 3 1 2 | 85 30 | (+) 4232 | 0.003617 |
|
||
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.006017 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003894 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.004482 |
|
||
| 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003912 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.007133 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.009380 |
|
||
| 1 1 5 1 | 14 3 1 2 | 100 30 | (+) 4247 | 0.003617 |
|
||
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.006017 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003894 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.004482 |
|
||
| 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003912 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003596 |
|
||
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | 0.005198 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003596 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.009248 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.004478 |
|
||
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003620 |
|
||
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.004478 |
|
||
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003620 |
|
||
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.008054 |
|
||
| 3 5 7 5 | 15 2 1 1 | 143 86 | (-) 12298 | -0.004389 |
|
||
| 3 5 7 5 | 11 5 1 1 | 139 89 | (-) 12723 | 0.003595 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.003902 |
|
||
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003730 |
|
||
| 1 6 5 6 | 27 3 1 1 | 113 115 | (-) 16415 | -0.003626 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.008542 |
|
||
| 2 6 6 6 | 3 1 1 1 | 116 113 | (-) 16132 | 0.004639 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.012689 |
|
||
| 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.006993 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.003902 |
|
||
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003730 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.008542 |
|
||
| 1 7 5 7 | 15 1 1 1 | 101 128 | (-) 18262 | 0.004639 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.012689 |
|
||
| 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.006993 |
|
||
| 1 7 5 7 | 12 3 1 1 | 98 130 | (-) 18545 | -0.003626 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007507 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003673 |
|
||
| 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.006410 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.007966 |
|
||
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003634 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.005340 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | -0.005812 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.005911 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.007078 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.005301 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007911 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004472 |
|
||
| 1 6 6 5 | 1 3 1 1 | 82 68 | (+) 28160 | -0.004587 |
|
||
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.005082 |
|
||
| 2 5 5 6 | 15 4 1 1 | 81 84 | (-) 30015 | 0.004061 |
|
||
| 2 8 5 7 | 15 1 1 1 | 81 109 | (-) 32915 | 0.004061 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007507 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003673 |
|
||
| 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.006410 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.007966 |
|
||
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003634 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.005340 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | -0.005812 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.005911 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.007078 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.005301 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007911 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004472 |
|
||
| 1 7 7 5 | 1 3 1 1 | 90 68 | (+) 41624 | -0.004587 |
|
||
| 4 8 6 6 | 8 2 1 1 | 89 82 | (-) 43247 | 0.004061 |
|
||
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.005082 |
|
||
| 4 5 6 7 | 8 4 1 1 | 89 92 | (-) 44407 | -0.004061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.199207
|
||
|
||
|
||
Printed all double excitations greater than 0.003559
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.809406
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6080303699 16.5453480071
|
||
2 0.6292887425 17.1238177508
|
||
3 0.8100483778 22.0425376370
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.693403560809458
|
||
@@ 6 2 -198.672145188239483
|
||
@@ 6 3 -198.491385552924640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2660 %
|
||
|
||
Double Excitation Contribution : 9.7340 %
|
||
|
||
||T1||/||T2|| : 3.0452
|
||
|
||
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 | 31 | | 0.840498 |
|
||
| 5 2 | 2 1 | 32 | | 0.399710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.161456 |
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.086600 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.121270 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.081590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.190017
|
||
|
||
Printed all double excitations greater than 0.062399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1238 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6004 %
|
||
|
||
Double Excitation Contribution : 5.3996 %
|
||
|
||
||T1||/||T2|| : 4.1857
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.946074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.069509 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.065822 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.051559 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.066202 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.051205 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.054385 |
|
||
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | 0.047412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
Printed all single excitations greater than 0.194526
|
||
|
||
Printed all double excitations greater than 0.046474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6413 %
|
||
|
||
Double Excitation Contribution : 5.3587 %
|
||
|
||
||T1||/||T2|| : 4.2025
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.951556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.066539 |
|
||
| 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.062528 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.065710 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.053552 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | 0.054583 |
|
||
| 4 5 7 5 | 6 17 1 1 | 114 101 | 28302 | 0.047394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.194568
|
||
|
||
Printed all double excitations greater than 0.046298
|
||
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= 0.810048
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.608030 16.545325
|
||
2 0.629290 17.123855
|
||
3 0.810050 22.042573
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.491384254454431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2660 %
|
||
|
||
Double Excitation Contribution : 9.7340 %
|
||
|
||
||T1||/||T2|| : 3.0452
|
||
|
||
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 | 31 | | 0.840501 |
|
||
| 5 2 | 2 1 | 32 | | 0.399710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.161457 |
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.086601 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.121270 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.081590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.190017
|
||
|
||
Printed all double excitations greater than 0.062399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6005 %
|
||
|
||
Double Excitation Contribution : 5.3995 %
|
||
|
||
||T1||/||T2|| : 4.1857
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.946076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.069509 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.065822 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.051559 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.066202 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.051206 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.054385 |
|
||
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | 0.047412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
Printed all single excitations greater than 0.194526
|
||
|
||
Printed all double excitations greater than 0.046474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6413 %
|
||
|
||
Double Excitation Contribution : 5.3587 %
|
||
|
||
||T1||/||T2|| : 4.2025
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.951556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.066539 |
|
||
| 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.062528 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.065710 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.053552 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | 0.054583 |
|
||
| 4 5 7 5 | 6 17 1 1 | 114 101 | 28302 | 0.047394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.194568
|
||
|
||
Printed all double excitations greater than 0.046298
|
||
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= 0.629290
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.608332 16.553557
|
||
2 0.629092 17.118463
|
||
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= 0.629092
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.608332 16.553564
|
||
2 0.629092 17.118453
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.672342333421170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3915 %
|
||
|
||
Double Excitation Contribution : 9.6085 %
|
||
|
||
||T1||/||T2|| : 3.0672
|
||
|
||
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 | 31 | | 0.840711 |
|
||
| 5 2 | 2 1 | 32 | | 0.399593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.159962 |
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.085840 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.120479 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.080644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.190149
|
||
|
||
Printed all double excitations greater than 0.061995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6630 %
|
||
|
||
Double Excitation Contribution : 5.3370 %
|
||
|
||
||T1||/||T2|| : 4.2116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.945887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.069151 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.065314 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.051026 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.065465 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.050512 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.053775 |
|
||
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | 0.046802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.194590
|
||
|
||
Printed all double excitations greater than 0.046204
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.608332
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.608364 16.554425
|
||
|
||
Converged root to diff. -0.000032 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.693069981305342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4053 %
|
||
|
||
Double Excitation Contribution : 9.5947 %
|
||
|
||
||T1||/||T2|| : 3.0696
|
||
|
||
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 | 31 | | 0.840790 |
|
||
| 5 2 | 2 1 | 32 | | 0.399580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.159788 |
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.085759 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.120396 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.080546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.190163
|
||
|
||
Printed all double excitations greater than 0.061951
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.804226
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5684241010 15.4676066059
|
||
2 0.6159095965 16.7597526702
|
||
3 0.8055070427 21.9189616219
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.733009829750216
|
||
@@ 6 2 -198.685524334181906
|
||
@@ 6 3 -198.495926888056658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4676 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9207 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2794 % / 1.8000 %
|
||
|
||
||T1||/||T2|| : 6.8624
|
||
|
||
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 | 31 | | 0.881696 |
|
||
| 5 2 | 2 1 | 32 | | 0.430777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.060500 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.055049 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.037105 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.029571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.197910
|
||
|
||
|
||
Printed all double excitations greater than 0.028840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3133 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4912 % / 1.1955 %
|
||
|
||
||T1||/||T2|| : 7.6345
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.972891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.034456 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.034095 |
|
||
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.028598 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.030303 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.029445 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.026517 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.029766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.198306
|
||
|
||
|
||
Printed all double excitations greater than 0.025975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9190 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1925 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4902 % / 1.3173 %
|
||
|
||
||T1||/||T2|| : 7.3706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.968332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.033353 |
|
||
| 3 2 7 1 | 6 8 1 2 | 134 23 | (-) 3280 | 0.031395 |
|
||
| 4 1 7 1 | 5 10 1 2 | 113 37 | (+) 20877 | -0.030382 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.031430 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.027213 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | -0.029391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.198184
|
||
|
||
|
||
Printed all double excitations greater than 0.026889
|
||
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= 0.805507
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.568425 15.467635
|
||
2 0.615915 16.759897
|
||
3 0.805512 21.919101
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.495921748884285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4676 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9207 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2794 % / 1.8000 %
|
||
|
||
||T1||/||T2|| : 6.8624
|
||
|
||
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 | 31 | | 0.881696 |
|
||
| 5 2 | 2 1 | 32 | | 0.430779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.060501 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.055049 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.037105 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.029571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.197910
|
||
|
||
|
||
Printed all double excitations greater than 0.028840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3133 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4912 % / 1.1955 %
|
||
|
||
||T1||/||T2|| : 7.6345
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.972892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.034456 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.034095 |
|
||
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.028598 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.030303 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.029445 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.026517 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.029766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.198306
|
||
|
||
|
||
Printed all double excitations greater than 0.025975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1925 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4902 % / 1.3173 %
|
||
|
||
||T1||/||T2|| : 7.3706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.968333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.033353 |
|
||
| 3 2 7 1 | 6 8 1 2 | 134 23 | (-) 3280 | 0.031395 |
|
||
| 4 1 7 1 | 5 10 1 2 | 113 37 | (+) 20877 | -0.030382 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.031430 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.027213 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | -0.029391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.198184
|
||
|
||
|
||
Printed all double excitations greater than 0.026889
|
||
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= 0.615915
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.568667 15.474213
|
||
2 0.615667 16.753151
|
||
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= 0.615667
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.568667 15.474208
|
||
2 0.615666 16.753126
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.685767861318027
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9482 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2768 % / 1.7750 %
|
||
|
||
||T1||/||T2|| : 6.9092
|
||
|
||
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 | 31 | | 0.881930 |
|
||
| 5 2 | 2 1 | 32 | | 0.430203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.059810 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.054660 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.036645 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.029165 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.197938
|
||
|
||
|
||
Printed all double excitations greater than 0.028648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3363 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4844 % / 1.1793 %
|
||
|
||
||T1||/||T2|| : 7.6881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.972895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.034273 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.033855 |
|
||
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.028444 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.030071 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.029083 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.026162 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.029429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.198329
|
||
|
||
|
||
Printed all double excitations greater than 0.025797
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.568667
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.568727 15.475860
|
||
|
||
Converged root to diff. -0.000061 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.732706539793554
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9549 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2763 % / 1.7689 %
|
||
|
||
||T1||/||T2|| : 6.9208
|
||
|
||
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 | 31 | | 0.882006 |
|
||
| 5 2 | 2 1 | 32 | | 0.430101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.059638 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.054564 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.036537 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.029072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.197944
|
||
|
||
|
||
Printed all double excitations greater than 0.028602
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.809406
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6080303699 16.5453480071
|
||
2 0.6292887425 17.1238177508
|
||
3 0.8100483778 22.0425376370
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.693403560809458
|
||
@@ 7 2 -198.672145188239483
|
||
@@ 7 3 -198.491385552924640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2660 %
|
||
|
||
Double Excitation Contribution : 9.7340 %
|
||
|
||
||T1||/||T2|| : 3.0452
|
||
|
||
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 | 39 | | 0.840498 |
|
||
| 5 3 | 2 1 | 40 | | 0.399710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.161456 |
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.086600 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.121270 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.081590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.190017
|
||
|
||
Printed all double excitations greater than 0.062399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1238 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6004 %
|
||
|
||
Double Excitation Contribution : 5.3996 %
|
||
|
||
||T1||/||T2|| : 4.1857
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.946074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.069509 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.065822 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.051559 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.066202 |
|
||
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | 0.047412 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.054385 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.051205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
Printed all single excitations greater than 0.194526
|
||
|
||
Printed all double excitations greater than 0.046474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6413 %
|
||
|
||
Double Excitation Contribution : 5.3587 %
|
||
|
||
||T1||/||T2|| : 4.2025
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.951556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.066539 |
|
||
| 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.062528 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.053552 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.065710 |
|
||
| 3 5 5 5 | 9 27 1 1 | 75 111 | 39167 | 0.047394 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | 0.054583 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.194568
|
||
|
||
Printed all double excitations greater than 0.046298
|
||
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= 0.810048
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.608030 16.545325
|
||
2 0.629290 17.123855
|
||
3 0.810050 22.042573
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.491384254454459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2660 %
|
||
|
||
Double Excitation Contribution : 9.7340 %
|
||
|
||
||T1||/||T2|| : 3.0452
|
||
|
||
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 | 39 | | 0.840501 |
|
||
| 5 3 | 2 1 | 40 | | 0.399710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.161457 |
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.086601 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.121270 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.081590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.190017
|
||
|
||
Printed all double excitations greater than 0.062399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6005 %
|
||
|
||
Double Excitation Contribution : 5.3995 %
|
||
|
||
||T1||/||T2|| : 4.1857
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.946076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.069509 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.065822 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.051559 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.066202 |
|
||
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | 0.047412 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.054385 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.051206 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
Printed all single excitations greater than 0.194526
|
||
|
||
Printed all double excitations greater than 0.046474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6413 %
|
||
|
||
Double Excitation Contribution : 5.3587 %
|
||
|
||
||T1||/||T2|| : 4.2025
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.951556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.066539 |
|
||
| 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.062528 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.053552 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.065710 |
|
||
| 3 5 5 5 | 9 27 1 1 | 75 111 | 39167 | 0.047394 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | 0.054583 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.194568
|
||
|
||
Printed all double excitations greater than 0.046298
|
||
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= 0.629290
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.608332 16.553557
|
||
2 0.629092 17.118463
|
||
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= 0.629092
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.608332 16.553564
|
||
2 0.629092 17.118453
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.672342333421199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3915 %
|
||
|
||
Double Excitation Contribution : 9.6085 %
|
||
|
||
||T1||/||T2|| : 3.0672
|
||
|
||
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 | 39 | | 0.840711 |
|
||
| 5 3 | 2 1 | 40 | | 0.399593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.159962 |
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.085840 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.120479 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.080644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.190149
|
||
|
||
Printed all double excitations greater than 0.061995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6630 %
|
||
|
||
Double Excitation Contribution : 5.3370 %
|
||
|
||
||T1||/||T2|| : 4.2116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.945887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.069151 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.065314 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.051026 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.065465 |
|
||
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | 0.046802 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.053775 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.050512 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.194590
|
||
|
||
Printed all double excitations greater than 0.046204
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.608332
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.608364 16.554425
|
||
|
||
Converged root to diff. -0.000032 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.693069981305342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4053 %
|
||
|
||
Double Excitation Contribution : 9.5947 %
|
||
|
||
||T1||/||T2|| : 3.0696
|
||
|
||
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 | 39 | | 0.840790 |
|
||
| 5 3 | 2 1 | 40 | | 0.399580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.159788 |
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.085759 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.120396 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.080546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.190163
|
||
|
||
Printed all double excitations greater than 0.061951
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.804226
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5684241010 15.4676066059
|
||
2 0.6159095965 16.7597526702
|
||
3 0.8055070427 21.9189616219
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.733009829750188
|
||
@@ 7 2 -198.685524334181935
|
||
@@ 7 3 -198.495926888056658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4676 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9207 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2794 % / 1.8000 %
|
||
|
||
||T1||/||T2|| : 6.8624
|
||
|
||
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 | 39 | | 0.881696 |
|
||
| 5 3 | 2 1 | 40 | | 0.430777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.060500 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.055049 |
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.029571 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.037105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.197910
|
||
|
||
|
||
Printed all double excitations greater than 0.028840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3133 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4912 % / 1.1955 %
|
||
|
||
||T1||/||T2|| : 7.6345
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.972891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.034456 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.034095 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.030303 |
|
||
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.028598 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.029445 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.029766 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.026517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.198306
|
||
|
||
|
||
Printed all double excitations greater than 0.025975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9190 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1925 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4902 % / 1.3173 %
|
||
|
||
||T1||/||T2|| : 7.3706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.968332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.033353 |
|
||
| 3 3 7 1 | 14 8 1 2 | 142 23 | (-) 3288 | 0.031395 |
|
||
| 4 1 6 1 | 8 20 1 2 | 89 47 | (+) 31757 | -0.030382 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.027213 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.031430 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | -0.029391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.198184
|
||
|
||
|
||
Printed all double excitations greater than 0.026889
|
||
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= 0.805507
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.568425 15.467635
|
||
2 0.615915 16.759897
|
||
3 0.805512 21.919101
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.495921748884285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4676 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9207 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2794 % / 1.8000 %
|
||
|
||
||T1||/||T2|| : 6.8624
|
||
|
||
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 | 39 | | 0.881696 |
|
||
| 5 3 | 2 1 | 40 | | 0.430779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.060501 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.055049 |
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.029571 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.037105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.197910
|
||
|
||
|
||
Printed all double excitations greater than 0.028840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3133 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4912 % / 1.1955 %
|
||
|
||
||T1||/||T2|| : 7.6345
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.972892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.034456 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.034095 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.030303 |
|
||
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.028598 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.029445 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.029766 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.026517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.198306
|
||
|
||
|
||
Printed all double excitations greater than 0.025975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1925 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4902 % / 1.3173 %
|
||
|
||
||T1||/||T2|| : 7.3706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.968333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.033353 |
|
||
| 3 3 7 1 | 14 8 1 2 | 142 23 | (-) 3288 | 0.031395 |
|
||
| 4 1 6 1 | 8 20 1 2 | 89 47 | (+) 31757 | -0.030382 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.027213 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.031430 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | -0.029391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.198184
|
||
|
||
|
||
Printed all double excitations greater than 0.026889
|
||
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= 0.615915
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.568667 15.474213
|
||
2 0.615667 16.753151
|
||
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= 0.615667
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.568667 15.474208
|
||
2 0.615666 16.753126
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.685767861318055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9482 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2768 % / 1.7750 %
|
||
|
||
||T1||/||T2|| : 6.9092
|
||
|
||
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 | 39 | | 0.881930 |
|
||
| 5 3 | 2 1 | 40 | | 0.430203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.059810 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.054660 |
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.029165 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.036645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.197938
|
||
|
||
|
||
Printed all double excitations greater than 0.028648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3363 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4844 % / 1.1793 %
|
||
|
||
||T1||/||T2|| : 7.6881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.972895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.034273 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.033855 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.030071 |
|
||
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.028444 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.029083 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.029429 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.026162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.198329
|
||
|
||
|
||
Printed all double excitations greater than 0.025797
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.568667
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.568727 15.475860
|
||
|
||
Converged root to diff. -0.000061 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.732706539793526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9549 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2763 % / 1.7689 %
|
||
|
||
||T1||/||T2|| : 6.9208
|
||
|
||
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 | 39 | | 0.882006 |
|
||
| 5 3 | 2 1 | 40 | | 0.430101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.059638 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.054564 |
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.029072 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.036537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.197944
|
||
|
||
|
||
Printed all double excitations greater than 0.028602
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.048966
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7316745748 19.9098779717
|
||
2 0.7339303253 19.9712600655
|
||
3 0.8953312505 24.3632026512
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.569759355920212
|
||
@@ 8 2 -198.567503605412242
|
||
@@ 8 3 -198.406102680274216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9702 %
|
||
|
||
Double Excitation Contribution : 5.0298 %
|
||
|
||
||T1||/||T2|| : 4.3453
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.685766 |
|
||
| 3 6 | 1 1 | 55 | | 0.685766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.050422 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.050422 |
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.049289 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.049289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.194905
|
||
|
||
Printed all double excitations greater than 0.044855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8213 %
|
||
|
||
Double Excitation Contribution : 5.1787 %
|
||
|
||
||T1||/||T2|| : 4.2790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.685084 |
|
||
| 3 6 | 1 1 | 55 | | -0.685084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.050279 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.050279 |
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.049401 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.049401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.194752
|
||
|
||
Printed all double excitations greater than 0.045513
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7085 %
|
||
|
||
Double Excitation Contribution : 99.2915 %
|
||
|
||
||T1||/||T2|| : 0.0845
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.046884 |
|
||
| 3 6 | 1 1 | 55 | | -0.046884 |
|
||
| 6 3 | 1 1 | 32 | | -0.034815 |
|
||
| 7 2 | 1 1 | 17 | | 0.034815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.582326 |
|
||
| 1 4 6 2 | 9 1 1 1 | 90 31 | 15582 | 0.265289 |
|
||
| 1 4 6 2 | 8 2 1 1 | 89 32 | 15697 | 0.268596 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.582326 |
|
||
| 3 1 5 2 | 15 10 1 1 | 81 40 | 30073 | -0.268596 |
|
||
| 4 1 6 2 | 1 9 1 1 | 82 39 | 29958 | -0.265289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.016835
|
||
|
||
Printed all double excitations greater than 0.199290
|
||
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= 0.895331
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.731467 19.904234
|
||
2 0.733723 19.965631
|
||
3 0.898971 24.462249
|
||
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= 0.898971
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.731475 19.904444
|
||
2 0.733731 19.965848
|
||
3 0.898888 24.459975
|
||
|
||
Converged root to diff. 0.000084 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.402546379799759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0325 %
|
||
|
||
Double Excitation Contribution : 4.9675 %
|
||
|
||
||T1||/||T2|| : 4.3739
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.685999 |
|
||
| 3 6 | 1 1 | 55 | | 0.685999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.050202 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.050202 |
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.048979 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.048979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.194969
|
||
|
||
Printed all double excitations greater than 0.044576
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8973 %
|
||
|
||
Double Excitation Contribution : 5.1027 %
|
||
|
||
||T1||/||T2|| : 4.3125
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.685363 |
|
||
| 3 6 | 1 1 | 55 | | -0.685363 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.050069 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.050069 |
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.049098 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.049098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.194831
|
||
|
||
Printed all double excitations greater than 0.045178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6995 %
|
||
|
||
Double Excitation Contribution : 99.3005 %
|
||
|
||
||T1||/||T2|| : 0.0839
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.045986 |
|
||
| 3 6 | 1 1 | 55 | | -0.045986 |
|
||
| 6 3 | 1 1 | 32 | | -0.035343 |
|
||
| 7 2 | 1 1 | 17 | | 0.035343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.581864 |
|
||
| 1 4 6 2 | 9 1 1 1 | 90 31 | 15582 | 0.265841 |
|
||
| 1 4 6 2 | 8 2 1 1 | 89 32 | 15697 | 0.269042 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.581864 |
|
||
| 3 1 5 2 | 15 10 1 1 | 81 40 | 30073 | -0.269042 |
|
||
| 4 1 6 2 | 1 9 1 1 | 82 39 | 29958 | -0.265841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.016727
|
||
|
||
Printed all double excitations greater than 0.199299
|
||
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= 0.733731
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.731280 19.899144
|
||
2 0.733537 19.960565
|
||
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= 0.733537
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.731280 19.899134
|
||
2 0.733537 19.960554
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.567897039810333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0911 %
|
||
|
||
Double Excitation Contribution : 4.9089 %
|
||
|
||
||T1||/||T2|| : 4.4013
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.686218 |
|
||
| 3 6 | 1 1 | 55 | | 0.686218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.049991 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.049991 |
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.048684 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.048684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.195029
|
||
|
||
Printed all double excitations greater than 0.044312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9691 %
|
||
|
||
Double Excitation Contribution : 5.0309 %
|
||
|
||
||T1||/||T2|| : 4.3448
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.685628 |
|
||
| 3 6 | 1 1 | 55 | | -0.685628 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.049870 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.049870 |
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.048813 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.048813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.194904
|
||
|
||
Printed all double excitations greater than 0.044859
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.731280
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.731275 19.899017
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.570158484679041
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0911 %
|
||
|
||
Double Excitation Contribution : 4.9089 %
|
||
|
||
||T1||/||T2|| : 4.4013
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.686218 |
|
||
| 3 6 | 1 1 | 55 | | 0.686218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.049991 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.049991 |
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.048684 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.048684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.195029
|
||
|
||
Printed all double excitations greater than 0.044312
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.052405
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7187321644 19.5576970683
|
||
2 0.7346137657 19.9898574242
|
||
3 0.8995434953 24.4778236628
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.582701766373873
|
||
@@ 8 2 -198.566820165032851
|
||
@@ 8 3 -198.401890435476218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5577 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3035 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4595 % / 1.2369 %
|
||
|
||
||T1||/||T2|| : 7.6122
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.695594 |
|
||
| 3 6 | 1 1 | 55 | | 0.695594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.009526 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.009526 |
|
||
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | -0.005300 |
|
||
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.005300 |
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.025549 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025549 |
|
||
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | -0.006937 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.005299 |
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.024955 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.005299 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.024955 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.007870 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.008714 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.007870 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.008714 |
|
||
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.006937 |
|
||
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.008132 |
|
||
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.006020 |
|
||
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.006020 |
|
||
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.008132 |
|
||
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | -0.006723 |
|
||
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.006723 |
|
||
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | 0.008892 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.006663 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007331 |
|
||
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.011724 |
|
||
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.007704 |
|
||
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | -0.008438 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006154 |
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.015997 |
|
||
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.006759 |
|
||
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.007704 |
|
||
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.011724 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | -0.006154 |
|
||
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008438 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | 0.006663 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.007331 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007323 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008892 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.021933 |
|
||
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | -0.021113 |
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.015124 |
|
||
| 1 4 6 2 | 9 1 1 1 | 90 31 | (-) 15582 | -0.009001 |
|
||
| 1 4 6 2 | 8 2 1 1 | 89 32 | (-) 15697 | -0.009486 |
|
||
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005947 |
|
||
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005278 |
|
||
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.005671 |
|
||
| 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.005454 |
|
||
| 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.007342 |
|
||
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | -0.005608 |
|
||
| 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | -0.006971 |
|
||
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | 0.005735 |
|
||
| 1 8 6 6 | 11 2 1 1 | 92 82 | (+) 21500 | 0.007486 |
|
||
| 1 8 6 6 | 11 2 1 1 | 92 82 | (-) 21500 | -0.005447 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.021933 |
|
||
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.021113 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.015124 |
|
||
| 3 1 5 2 | 15 10 1 1 | 81 40 | (-) 30073 | -0.009486 |
|
||
| 4 1 6 2 | 1 9 1 1 | 82 39 | (-) 29958 | -0.009001 |
|
||
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | -0.005947 |
|
||
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | 0.005671 |
|
||
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | -0.005278 |
|
||
| 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | 0.007342 |
|
||
| 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | -0.005454 |
|
||
| 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.006971 |
|
||
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.005735 |
|
||
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005608 |
|
||
| 4 5 6 6 | 3 10 1 1 | 84 90 | (-) 35876 | 0.005447 |
|
||
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.016490 |
|
||
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | 0.007340 |
|
||
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | 0.006871 |
|
||
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | 0.009740 |
|
||
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | 0.006239 |
|
||
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | 0.008103 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | -0.007957 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | 0.011936 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | -0.007313 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | 0.008047 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.021341 |
|
||
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | 0.008218 |
|
||
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | 0.005480 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.015997 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.018554 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | -0.006759 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | 0.006680 |
|
||
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.018536 |
|
||
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | -0.007323 |
|
||
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | 0.008453 |
|
||
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.005480 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.021341 |
|
||
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008218 |
|
||
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.016490 |
|
||
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007340 |
|
||
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.018536 |
|
||
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008453 |
|
||
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.006871 |
|
||
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.009740 |
|
||
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.006239 |
|
||
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008103 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.007957 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.011936 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.007313 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.008047 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.018554 |
|
||
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.006680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
|
||
Printed all single excitations greater than 0.198296
|
||
|
||
|
||
Printed all double excitations greater than 0.005210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9899 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2319 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5059 % / 1.2622 %
|
||
|
||
||T1||/||T2|| : 7.4537
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.697162 |
|
||
| 3 6 | 1 1 | 55 | | -0.697162 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.009429 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.009429 |
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.025724 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025724 |
|
||
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | -0.006934 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.005879 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.005446 |
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.025134 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.005879 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.005446 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.025134 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | -0.008466 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | -0.009627 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.008466 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.009627 |
|
||
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | 0.006934 |
|
||
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | 0.008386 |
|
||
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.006138 |
|
||
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | 0.006138 |
|
||
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.008386 |
|
||
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.007154 |
|
||
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007154 |
|
||
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.009045 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.007284 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007311 |
|
||
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | -0.014391 |
|
||
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.009265 |
|
||
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.008688 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.005883 |
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.016905 |
|
||
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.007477 |
|
||
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | -0.009265 |
|
||
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.014391 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.005883 |
|
||
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008688 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.007284 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.007311 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007454 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.009045 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.021970 |
|
||
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.021094 |
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.006113 |
|
||
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.006161 |
|
||
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005357 |
|
||
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.005764 |
|
||
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | 0.005357 |
|
||
| 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.007788 |
|
||
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | 0.005736 |
|
||
| 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | 0.006106 |
|
||
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | -0.005736 |
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.010811 |
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | -0.006009 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | 0.010353 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | -0.008901 |
|
||
| 1 8 6 6 | 8 3 1 1 | 89 83 | (+) 21613 | -0.006630 |
|
||
| 1 8 6 6 | 8 3 1 1 | 89 83 | (-) 21613 | 0.006277 |
|
||
| 1 8 6 6 | 9 3 1 1 | 90 83 | (+) 21614 | -0.005692 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.021970 |
|
||
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.021094 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.006113 |
|
||
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.006161 |
|
||
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.005764 |
|
||
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | 0.005357 |
|
||
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | 0.005357 |
|
||
| 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | -0.007788 |
|
||
| 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.006106 |
|
||
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.005736 |
|
||
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005736 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.006009 |
|
||
| 3 5 5 6 | 15 11 1 1 | 81 91 | (-) 35989 | -0.006277 |
|
||
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | 0.008901 |
|
||
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | 0.016451 |
|
||
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.007335 |
|
||
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | -0.006941 |
|
||
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.009885 |
|
||
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.006358 |
|
||
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.008228 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.007931 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.012177 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.007277 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.007971 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.021805 |
|
||
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.008311 |
|
||
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.005478 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.016905 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.019095 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.007477 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.006408 |
|
||
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | 0.021577 |
|
||
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.007454 |
|
||
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.008707 |
|
||
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.005478 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.021805 |
|
||
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008311 |
|
||
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.016451 |
|
||
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007335 |
|
||
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.021577 |
|
||
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008707 |
|
||
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.006941 |
|
||
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.009885 |
|
||
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.006358 |
|
||
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008228 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.007931 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.012177 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.007277 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007971 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.019095 |
|
||
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.006408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.198224
|
||
|
||
|
||
Printed all double excitations greater than 0.005319
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4574 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3573 % / 97.1854 %
|
||
|
||
||T1||/||T2|| : 0.1587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.078326 |
|
||
| 3 6 | 1 1 | 55 | | 0.078326 |
|
||
| 6 3 | 1 1 | 32 | | -0.074580 |
|
||
| 7 2 | 1 1 | 17 | | -0.074580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.576379 |
|
||
| 1 4 6 2 | 9 1 1 1 | 90 31 | (-) 15582 | 0.261040 |
|
||
| 1 4 6 2 | 8 2 1 1 | 89 32 | (-) 15697 | 0.265335 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.576379 |
|
||
| 3 1 5 2 | 15 10 1 1 | 81 40 | (-) 30073 | 0.265335 |
|
||
| 4 1 6 2 | 1 9 1 1 | 82 39 | (-) 29958 | 0.261040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.031352
|
||
|
||
|
||
Printed all double excitations greater than 0.197527
|
||
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= 0.899543
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.718504 19.551477
|
||
2 0.734403 19.984129
|
||
3 0.903146 24.575858
|
||
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= 0.903146
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.718518 19.551861
|
||
2 0.734418 19.984534
|
||
3 0.903065 24.573643
|
||
|
||
Converged root to diff. 0.000081 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.398369137147625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3267 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4540 % / 1.2193 %
|
||
|
||
||T1||/||T2|| : 7.6656
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.695683 |
|
||
| 3 6 | 1 1 | 55 | | 0.695683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.009504 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.009504 |
|
||
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | -0.005297 |
|
||
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.005297 |
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.025441 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025441 |
|
||
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | -0.006936 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.005258 |
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.024801 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.005258 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.024801 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.007781 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.008629 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.007781 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.008629 |
|
||
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.006936 |
|
||
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.008085 |
|
||
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.005975 |
|
||
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.005975 |
|
||
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.008085 |
|
||
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | -0.006687 |
|
||
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.006687 |
|
||
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | 0.008861 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.006636 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007302 |
|
||
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.011596 |
|
||
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.007595 |
|
||
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | -0.008428 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006149 |
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.015757 |
|
||
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.006741 |
|
||
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.007595 |
|
||
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.011596 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | -0.006149 |
|
||
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008428 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | 0.006636 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.007302 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007309 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008861 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.021785 |
|
||
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | -0.021013 |
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.014783 |
|
||
| 1 4 6 2 | 9 1 1 1 | 90 31 | (-) 15582 | -0.008835 |
|
||
| 1 4 6 2 | 8 2 1 1 | 89 32 | (-) 15697 | -0.009315 |
|
||
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005933 |
|
||
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005263 |
|
||
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.005632 |
|
||
| 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.005440 |
|
||
| 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.007297 |
|
||
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | -0.005584 |
|
||
| 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | -0.006888 |
|
||
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | 0.005707 |
|
||
| 1 8 6 6 | 11 2 1 1 | 92 82 | (+) 21500 | 0.007453 |
|
||
| 1 8 6 6 | 11 2 1 1 | 92 82 | (-) 21500 | -0.005427 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.021785 |
|
||
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.021013 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.014783 |
|
||
| 3 1 5 2 | 15 10 1 1 | 81 40 | (-) 30073 | -0.009315 |
|
||
| 4 1 6 2 | 1 9 1 1 | 82 39 | (-) 29958 | -0.008835 |
|
||
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | -0.005933 |
|
||
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | 0.005632 |
|
||
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | -0.005263 |
|
||
| 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | 0.007297 |
|
||
| 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | -0.005440 |
|
||
| 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.006888 |
|
||
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.005707 |
|
||
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005584 |
|
||
| 4 5 6 6 | 3 10 1 1 | 84 90 | (-) 35876 | 0.005427 |
|
||
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.016298 |
|
||
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | 0.007328 |
|
||
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | 0.006837 |
|
||
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | 0.009716 |
|
||
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | 0.006219 |
|
||
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | 0.008091 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | -0.007857 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | 0.011817 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | -0.007263 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | 0.007991 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.021119 |
|
||
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | 0.008205 |
|
||
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | 0.005474 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.015757 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.018340 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | -0.006741 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | 0.006670 |
|
||
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.018339 |
|
||
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | -0.007309 |
|
||
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | 0.008441 |
|
||
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.005474 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.021119 |
|
||
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008205 |
|
||
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.016298 |
|
||
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007328 |
|
||
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.018339 |
|
||
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008441 |
|
||
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.006837 |
|
||
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.009716 |
|
||
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.006219 |
|
||
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008091 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.007857 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.011817 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.007263 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007991 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.018340 |
|
||
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.006670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
|
||
Printed all single excitations greater than 0.198320
|
||
|
||
|
||
Printed all double excitations greater than 0.005174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2563 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4983 % / 1.2453 %
|
||
|
||
||T1||/||T2|| : 7.5067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.697257 |
|
||
| 3 6 | 1 1 | 55 | | -0.697257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.009411 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.009411 |
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.025607 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025607 |
|
||
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | -0.006932 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.005840 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.005409 |
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.024970 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.005840 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.005409 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.024970 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | -0.008379 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | -0.009538 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.008379 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.009538 |
|
||
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | 0.006932 |
|
||
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | 0.008340 |
|
||
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.006094 |
|
||
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | 0.006094 |
|
||
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.008340 |
|
||
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.007113 |
|
||
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007113 |
|
||
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.009012 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.007252 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007282 |
|
||
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | -0.014258 |
|
||
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.009149 |
|
||
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.008678 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.005877 |
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.016650 |
|
||
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.007454 |
|
||
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | -0.009149 |
|
||
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.014258 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.005877 |
|
||
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008678 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.007252 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.007282 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007438 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.009012 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.021815 |
|
||
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.020989 |
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.005900 |
|
||
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.006147 |
|
||
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005341 |
|
||
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.005723 |
|
||
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | 0.005341 |
|
||
| 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.007733 |
|
||
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | 0.005715 |
|
||
| 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | 0.006022 |
|
||
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | -0.005715 |
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.010414 |
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | -0.005814 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | 0.010096 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | -0.008750 |
|
||
| 1 8 6 6 | 8 3 1 1 | 89 83 | (+) 21613 | -0.006472 |
|
||
| 1 8 6 6 | 8 3 1 1 | 89 83 | (-) 21613 | 0.006165 |
|
||
| 1 8 6 6 | 9 3 1 1 | 90 83 | (+) 21614 | -0.005594 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.021815 |
|
||
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.020989 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.005900 |
|
||
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.006147 |
|
||
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.005723 |
|
||
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | 0.005341 |
|
||
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | 0.005341 |
|
||
| 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | -0.007733 |
|
||
| 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.006022 |
|
||
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.005715 |
|
||
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005715 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.005814 |
|
||
| 3 5 5 6 | 15 11 1 1 | 81 91 | (-) 35989 | -0.006165 |
|
||
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | 0.008750 |
|
||
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | 0.016261 |
|
||
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.007324 |
|
||
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | -0.006906 |
|
||
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.009856 |
|
||
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.006337 |
|
||
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.008214 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.007827 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.012053 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.007229 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.007915 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.021574 |
|
||
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.008298 |
|
||
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.005472 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.016650 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.018874 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.007454 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.006397 |
|
||
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | 0.021370 |
|
||
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.007438 |
|
||
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.008695 |
|
||
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.005472 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.021574 |
|
||
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008298 |
|
||
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.016261 |
|
||
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007324 |
|
||
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.021370 |
|
||
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008695 |
|
||
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.006906 |
|
||
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.009856 |
|
||
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.006337 |
|
||
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008214 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.007827 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.012053 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.007229 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007915 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.018874 |
|
||
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.006397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.198249
|
||
|
||
|
||
Printed all double excitations greater than 0.005282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4531 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3552 % / 97.1917 %
|
||
|
||
||T1||/||T2|| : 0.1586
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.076938 |
|
||
| 3 6 | 1 1 | 55 | | 0.076938 |
|
||
| 6 3 | 1 1 | 32 | | -0.075837 |
|
||
| 7 2 | 1 1 | 17 | | -0.075837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.575953 |
|
||
| 1 4 6 2 | 9 1 1 1 | 90 31 | (-) 15582 | 0.261592 |
|
||
| 1 4 6 2 | 8 2 1 1 | 89 32 | (-) 15697 | 0.265777 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.575953 |
|
||
| 3 1 5 2 | 15 10 1 1 | 81 40 | (-) 30073 | 0.265777 |
|
||
| 4 1 6 2 | 1 9 1 1 | 82 39 | (-) 29958 | 0.261592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.031325
|
||
|
||
|
||
Printed all double excitations greater than 0.197532
|
||
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= 0.734418
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.718294 19.545776
|
||
2 0.734208 19.978825
|
||
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= 0.734208
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.718293 19.545756
|
||
2 0.734208 19.978804
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.567226364726508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3489 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4486 % / 1.2025 %
|
||
|
||
||T1||/||T2|| : 7.7179
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.695764 |
|
||
| 3 6 | 1 1 | 55 | | 0.695764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.009482 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.009482 |
|
||
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | -0.005294 |
|
||
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.005294 |
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.025331 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025331 |
|
||
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | -0.006935 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.005216 |
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.024649 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.005216 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.024649 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.007693 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.008541 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.007693 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.008541 |
|
||
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.006935 |
|
||
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.008039 |
|
||
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.005930 |
|
||
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.005930 |
|
||
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.008039 |
|
||
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | -0.006650 |
|
||
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.006650 |
|
||
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | 0.008829 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.006607 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007271 |
|
||
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.011473 |
|
||
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.007489 |
|
||
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | -0.008418 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006145 |
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.015529 |
|
||
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.006722 |
|
||
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.007489 |
|
||
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.011473 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | -0.006145 |
|
||
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008418 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | 0.006607 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.007271 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007293 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008829 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.021640 |
|
||
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | -0.020914 |
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.014476 |
|
||
| 1 4 6 2 | 9 1 1 1 | 90 31 | (-) 15582 | -0.008693 |
|
||
| 1 4 6 2 | 8 2 1 1 | 89 32 | (-) 15697 | -0.009163 |
|
||
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005920 |
|
||
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005246 |
|
||
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.005592 |
|
||
| 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.005427 |
|
||
| 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.007253 |
|
||
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | -0.005559 |
|
||
| 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | -0.006804 |
|
||
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | 0.005680 |
|
||
| 1 8 6 6 | 11 2 1 1 | 92 82 | (+) 21500 | 0.007419 |
|
||
| 1 8 6 6 | 11 2 1 1 | 92 82 | (-) 21500 | -0.005407 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.021640 |
|
||
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.020914 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.014476 |
|
||
| 3 1 5 2 | 15 10 1 1 | 81 40 | (-) 30073 | -0.009163 |
|
||
| 4 1 6 2 | 1 9 1 1 | 82 39 | (-) 29958 | -0.008693 |
|
||
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | -0.005920 |
|
||
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | 0.005592 |
|
||
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | -0.005246 |
|
||
| 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | 0.007253 |
|
||
| 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | -0.005427 |
|
||
| 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.006804 |
|
||
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.005680 |
|
||
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005559 |
|
||
| 4 5 6 6 | 3 10 1 1 | 84 90 | (-) 35876 | 0.005407 |
|
||
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.016117 |
|
||
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | 0.007316 |
|
||
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | 0.006802 |
|
||
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | 0.009689 |
|
||
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | 0.006199 |
|
||
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | 0.008077 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | -0.007762 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | 0.011702 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | -0.007215 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | 0.007936 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.020905 |
|
||
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | 0.008193 |
|
||
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | 0.005468 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.015529 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.018133 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | -0.006722 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | 0.006659 |
|
||
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.018150 |
|
||
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | -0.007293 |
|
||
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | 0.008429 |
|
||
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.005468 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.020905 |
|
||
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008193 |
|
||
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.016117 |
|
||
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007316 |
|
||
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.018150 |
|
||
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008429 |
|
||
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.006802 |
|
||
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.009689 |
|
||
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.006199 |
|
||
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008077 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.007762 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.011702 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.007215 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007936 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.018133 |
|
||
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.006659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.198342
|
||
|
||
|
||
Printed all double excitations greater than 0.005140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2797 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4912 % / 1.2290 %
|
||
|
||
||T1||/||T2|| : 7.5585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.697348 |
|
||
| 3 6 | 1 1 | 55 | | -0.697348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.009392 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.009392 |
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.025493 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025493 |
|
||
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | -0.006931 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.005801 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.005372 |
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.024813 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.005801 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.005372 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.024813 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | -0.008294 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | -0.009451 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.008294 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.009451 |
|
||
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | 0.006931 |
|
||
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | 0.008294 |
|
||
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.006050 |
|
||
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | 0.006050 |
|
||
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.008294 |
|
||
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.007074 |
|
||
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007074 |
|
||
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.008980 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.007222 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007255 |
|
||
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | -0.014128 |
|
||
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.009035 |
|
||
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.008666 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.005871 |
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.016406 |
|
||
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.007431 |
|
||
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | -0.009035 |
|
||
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.014128 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.005871 |
|
||
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008666 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.007222 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.007255 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007422 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008980 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.021666 |
|
||
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.020887 |
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.005718 |
|
||
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.006134 |
|
||
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005325 |
|
||
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.005683 |
|
||
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | 0.005325 |
|
||
| 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.007679 |
|
||
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | 0.005693 |
|
||
| 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | 0.005942 |
|
||
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | -0.005693 |
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.010068 |
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | -0.005586 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | 0.009868 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | -0.008575 |
|
||
| 1 8 6 6 | 8 3 1 1 | 89 83 | (+) 21613 | -0.006332 |
|
||
| 1 8 6 6 | 8 3 1 1 | 89 83 | (-) 21613 | 0.006055 |
|
||
| 1 8 6 6 | 9 3 1 1 | 90 83 | (+) 21614 | -0.005504 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.021666 |
|
||
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.020887 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.005718 |
|
||
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.006134 |
|
||
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.005683 |
|
||
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | 0.005325 |
|
||
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | 0.005325 |
|
||
| 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | -0.007679 |
|
||
| 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.005942 |
|
||
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.005693 |
|
||
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005693 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.005586 |
|
||
| 3 5 5 6 | 15 11 1 1 | 81 91 | (-) 35989 | -0.006055 |
|
||
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | 0.008575 |
|
||
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | 0.016075 |
|
||
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.007313 |
|
||
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | -0.006872 |
|
||
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.009829 |
|
||
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.006317 |
|
||
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.008200 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.007726 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.011932 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.007180 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.007859 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.021353 |
|
||
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.008285 |
|
||
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.005465 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.016406 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.018661 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.007431 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.006386 |
|
||
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | 0.021169 |
|
||
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.007422 |
|
||
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.008681 |
|
||
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.005465 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.021353 |
|
||
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008285 |
|
||
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.016075 |
|
||
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007313 |
|
||
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.021169 |
|
||
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008681 |
|
||
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.006872 |
|
||
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.009829 |
|
||
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.006317 |
|
||
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008200 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.007726 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.011932 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.007180 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007859 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.018661 |
|
||
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.006386 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.198272
|
||
|
||
|
||
Printed all double excitations greater than 0.005246
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.718293
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.718274 19.545226
|
||
|
||
Converged root to diff. 0.000019 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.583160053216204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3506 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4481 % / 1.2013 %
|
||
|
||
||T1||/||T2|| : 7.7218
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.695773 |
|
||
| 3 6 | 1 1 | 55 | | 0.695773 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.009480 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.009480 |
|
||
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | -0.005293 |
|
||
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.005293 |
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.025323 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025323 |
|
||
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | -0.006934 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.005213 |
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.024639 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.005213 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.024639 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.007686 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.008535 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.007686 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.008535 |
|
||
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.006934 |
|
||
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.008033 |
|
||
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.005926 |
|
||
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.005926 |
|
||
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.008033 |
|
||
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | -0.006646 |
|
||
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.006646 |
|
||
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | 0.008825 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.006605 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007269 |
|
||
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.011462 |
|
||
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.007480 |
|
||
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | -0.008417 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006144 |
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.015510 |
|
||
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.006721 |
|
||
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.007480 |
|
||
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.011462 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | -0.006144 |
|
||
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008417 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | 0.006605 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.007269 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007291 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008825 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.021628 |
|
||
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | -0.020906 |
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.014466 |
|
||
| 1 4 6 2 | 9 1 1 1 | 90 31 | (-) 15582 | -0.008688 |
|
||
| 1 4 6 2 | 8 2 1 1 | 89 32 | (-) 15697 | -0.009159 |
|
||
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005918 |
|
||
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005244 |
|
||
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.005588 |
|
||
| 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.005425 |
|
||
| 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.007251 |
|
||
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | -0.005557 |
|
||
| 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | -0.006801 |
|
||
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | 0.005677 |
|
||
| 1 8 6 6 | 11 2 1 1 | 92 82 | (+) 21500 | 0.007416 |
|
||
| 1 8 6 6 | 11 2 1 1 | 92 82 | (-) 21500 | -0.005405 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.021628 |
|
||
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.020906 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.014466 |
|
||
| 3 1 5 2 | 15 10 1 1 | 81 40 | (-) 30073 | -0.009159 |
|
||
| 4 1 6 2 | 1 9 1 1 | 82 39 | (-) 29958 | -0.008688 |
|
||
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | -0.005918 |
|
||
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | 0.005588 |
|
||
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | -0.005244 |
|
||
| 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | 0.007251 |
|
||
| 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | -0.005425 |
|
||
| 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.006801 |
|
||
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.005677 |
|
||
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005557 |
|
||
| 4 5 6 6 | 3 10 1 1 | 84 90 | (-) 35876 | 0.005405 |
|
||
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.016100 |
|
||
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | 0.007315 |
|
||
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | 0.006799 |
|
||
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | 0.009688 |
|
||
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | 0.006197 |
|
||
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | 0.008076 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | -0.007754 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | 0.011692 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | -0.007210 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | 0.007931 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.020888 |
|
||
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | 0.008192 |
|
||
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | 0.005467 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.015510 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.018117 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | -0.006721 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | 0.006658 |
|
||
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.018133 |
|
||
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | -0.007291 |
|
||
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | 0.008428 |
|
||
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.005467 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.020888 |
|
||
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008192 |
|
||
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.016100 |
|
||
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007315 |
|
||
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.018133 |
|
||
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008428 |
|
||
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.006799 |
|
||
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.009688 |
|
||
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.006197 |
|
||
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008076 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.007754 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.011692 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.007210 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007931 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.018117 |
|
||
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.006658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.198344
|
||
|
||
|
||
Printed all double excitations greater than 0.005137
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.7363054449
|
||
Total MP2 energy: -199.2830472664
|
||
Total CC2 energy: -199.2873514123
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8652497 | 23.54464 | 189900.358 | 96.39 |
|
||
| ^1Ag | 2 | 0.9098066 | 24.75710 | 199679.463 | 95.26 |
|
||
| ^1Ag | 3 | 0.9492324 | 25.82993 | 208332.437 | 96.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8212310 | 22.34683 | 180239.362 | 98.95 |
|
||
| ^3Ag | 2 | 0.8498815 | 23.12645 | 186527.425 | 98.71 |
|
||
| ^3Ag | 3 | 0.9219269 | 25.08691 | 202339.575 | 98.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3636736 | 9.89606 | 79817.121 | 97.03 |
|
||
| ^1B3u | 2 | 0.7123384 | 19.38371 | 156340.213 | 95.62 |
|
||
| ^1B3u | 3 | 0.8881467 | 24.16770 | 194925.678 | 94.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3076516 | 8.37163 | 67521.715 | 99.06 |
|
||
| ^3B3u | 2 | 0.6972686 | 18.97364 | 153032.762 | 98.47 |
|
||
| ^3B3u | 3 | 0.8679645 | 23.61852 | 190496.187 | 97.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3636736 | 9.89606 | 79817.121 | 97.03 |
|
||
| ^1B2u | 2 | 0.7123384 | 19.38371 | 156340.213 | 95.62 |
|
||
| ^1B2u | 3 | 0.8881467 | 24.16770 | 194925.678 | 94.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3076516 | 8.37163 | 67521.715 | 99.06 |
|
||
| ^3B2u | 2 | 0.6972686 | 18.97364 | 153032.762 | 98.47 |
|
||
| ^3B2u | 3 | 0.8679645 | 23.61852 | 190496.187 | 97.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8652498 | 23.54465 | 189900.388 | 95.99 |
|
||
| ^1B1g | 2 | 0.8653716 | 23.54796 | 189927.109 | 96.20 |
|
||
| ^1B1g | 3 | 0.9842096 | 26.78170 | 216009.030 | 94.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8498816 | 23.12646 | 186527.453 | 98.71 |
|
||
| ^3B1g | 2 | 0.8658924 | 23.56213 | 190041.414 | 98.55 |
|
||
| ^3B1g | 3 | 0.9772977 | 26.59362 | 214492.052 | 97.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6993129 | 19.02927 | 153481.445 | 96.19 |
|
||
| ^1B1u | 2 | 0.7223702 | 19.65669 | 158541.933 | 96.03 |
|
||
| ^1B1u | 3 | 0.8258121 | 22.47149 | 181244.795 | 96.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5841725 | 15.89614 | 128211.039 | 99.41 |
|
||
| ^3B1u | 2 | 0.6896408 | 18.76608 | 151358.664 | 98.76 |
|
||
| ^3B1u | 3 | 0.7102587 | 19.32712 | 155883.767 | 98.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6168244 | 16.78465 | 135377.317 | 95.84 |
|
||
| ^1B2g | 2 | 0.6266621 | 17.05234 | 137536.422 | 95.81 |
|
||
| ^1B2g | 3 | 0.8009043 | 21.79371 | 175778.165 | 95.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5767102 | 15.69308 | 126573.260 | 98.82 |
|
||
| ^3B2g | 2 | 0.6074367 | 16.52919 | 133316.934 | 98.56 |
|
||
| ^3B2g | 3 | 0.7973917 | 21.69813 | 175007.240 | 98.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6168244 | 16.78465 | 135377.317 | 95.84 |
|
||
| ^1B3g | 2 | 0.6266621 | 17.05234 | 137536.422 | 95.81 |
|
||
| ^1B3g | 3 | 0.8009043 | 21.79371 | 175778.165 | 95.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5767102 | 15.69308 | 126573.260 | 98.82 |
|
||
| ^3B3g | 2 | 0.6074367 | 16.52919 | 133316.934 | 98.56 |
|
||
| ^3B3g | 3 | 0.7973917 | 21.69813 | 175007.240 | 98.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7223704 | 19.65670 | 158541.979 | 96.03 |
|
||
| ^1Au | 2 | 0.7248390 | 19.72387 | 159083.780 | 96.16 |
|
||
| ^1Au | 3 | 1.1273060 | 30.67556 | 247415.065 | 94.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7102597 | 19.32715 | 155883.994 | 98.62 |
|
||
| ^3Au | 2 | 0.7253454 | 19.73765 | 159194.909 | 98.52 |
|
||
| ^3Au | 3 | 1.1202375 | 30.48321 | 245863.713 | 97.85 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.4221017074
|
||
2 ^1Ag -198.3775448269
|
||
3 ^1Ag -198.3381189770
|
||
1 ^3Ag -198.4661204474
|
||
2 ^3Ag -198.4374699234
|
||
3 ^3Ag -198.3654244660
|
||
1 ^1B3u -198.9236778476
|
||
2 ^1B3u -198.5750129831
|
||
3 ^1B3u -198.3992046641
|
||
1 ^3B3u -198.9796998379
|
||
2 ^3B3u -198.5900828389
|
||
3 ^3B3u -198.4193869109
|
||
1 ^1B2u -198.9236778476
|
||
2 ^1B2u -198.5750129831
|
||
3 ^1B2u -198.3992046641
|
||
1 ^3B2u -198.9796998379
|
||
2 ^3B2u -198.5900828389
|
||
3 ^3B2u -198.4193869109
|
||
1 ^1B1g -198.4221015714
|
||
2 ^1B1g -198.4219798206
|
||
3 ^1B1g -198.3031418442
|
||
1 ^3B1g -198.4374697936
|
||
2 ^3B1g -198.4214590097
|
||
3 ^3B1g -198.3100537045
|
||
1 ^1B1u -198.5880384890
|
||
2 ^1B1u -198.5649812077
|
||
3 ^1B1u -198.4615393538
|
||
1 ^3B1u -198.7031789300
|
||
2 ^3B1u -198.5977105884
|
||
3 ^3B1u -198.5770927013
|
||
1 ^1B2g -198.6705269647
|
||
2 ^1B2g -198.6606893575
|
||
3 ^1B2g -198.4864471529
|
||
1 ^3B2g -198.7106412022
|
||
2 ^3B2g -198.6799147617
|
||
3 ^3B2g -198.4899597495
|
||
1 ^1B3g -198.6705269647
|
||
2 ^1B3g -198.6606893575
|
||
3 ^1B3g -198.4864471529
|
||
1 ^3B3g -198.7106412022
|
||
2 ^3B3g -198.6799147617
|
||
3 ^3B3g -198.4899597495
|
||
1 ^1Au -198.5649809987
|
||
2 ^1Au -198.5625123725
|
||
3 ^1Au -198.1600454213
|
||
1 ^3Au -198.5770916691
|
||
2 ^3Au -198.5620060301
|
||
3 ^3Au -198.1671138969
|
||
|
||
|
||
Total SCF energy: -198.7363054449
|
||
Total RSTAR energy: -199.2873514123
|
||
Total CCSD energy: -199.2852005389
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8696374 | 23.66404 | 190863.338 | 93.21 |
|
||
| ^1Ag | 2 | 0.9112164 | 24.79546 | 199988.889 | 71.54 |
|
||
| ^1Ag | 3 | 0.9260213 | 25.19832 | 203238.187 | 10.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8242515 | 22.42902 | 180902.292 | 99.07 |
|
||
| ^3Ag | 2 | 0.8559766 | 23.29231 | 187865.151 | 98.89 |
|
||
| ^3Ag | 3 | 0.9238213 | 25.13846 | 202755.328 | 98.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3632667 | 9.88499 | 79727.817 | 96.47 |
|
||
| ^1B3u | 2 | 0.7218997 | 19.64389 | 158438.661 | 95.70 |
|
||
| ^1B3u | 3 | 0.8985454 | 24.45066 | 197207.923 | 94.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3052044 | 8.30503 | 66984.618 | 98.97 |
|
||
| ^3B3u | 2 | 0.7052941 | 19.19203 | 154794.161 | 98.62 |
|
||
| ^3B3u | 3 | 0.8767657 | 23.85801 | 192427.836 | 98.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3632667 | 9.88499 | 79727.817 | 96.47 |
|
||
| ^1B2u | 2 | 0.7218997 | 19.64389 | 158438.661 | 95.70 |
|
||
| ^1B2u | 3 | 0.8985454 | 24.45066 | 197207.923 | 94.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3052044 | 8.30503 | 66984.618 | 98.97 |
|
||
| ^3B2u | 2 | 0.7052941 | 19.19203 | 154794.161 | 98.62 |
|
||
| ^3B2u | 3 | 0.8767657 | 23.85801 | 192427.836 | 98.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8696373 | 23.66403 | 190863.323 | 91.42 |
|
||
| ^1B1g | 2 | 0.8732118 | 23.76130 | 191647.842 | 96.45 |
|
||
| ^1B1g | 3 | 0.9260227 | 25.19836 | 203238.499 | 7.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8559778 | 23.29234 | 187865.406 | 98.89 |
|
||
| ^3B1g | 2 | 0.8674013 | 23.60319 | 190372.584 | 94.75 |
|
||
| ^3B1g | 3 | 0.9031638 | 24.57634 | 198221.546 | 48.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7058295 | 19.20660 | 154911.672 | 96.14 |
|
||
| ^1B1u | 2 | 0.7301008 | 19.86705 | 160238.599 | 96.18 |
|
||
| ^1B1u | 3 | 0.8337581 | 22.68771 | 182988.739 | 95.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5748618 | 15.64279 | 126167.585 | 99.31 |
|
||
| ^3B1u | 2 | 0.6942984 | 18.89282 | 152380.886 | 98.88 |
|
||
| ^3B1u | 3 | 0.7168640 | 19.50686 | 157333.468 | 98.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6140163 | 16.70823 | 134760.990 | 93.35 |
|
||
| ^1B2g | 2 | 0.6290457 | 17.11721 | 138059.582 | 95.77 |
|
||
| ^1B2g | 3 | 0.8094057 | 22.02505 | 177644.011 | 96.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5719723 | 15.56416 | 125533.417 | 98.52 |
|
||
| ^3B2g | 2 | 0.6146787 | 16.72626 | 134906.377 | 98.72 |
|
||
| ^3B2g | 3 | 0.8042259 | 21.88410 | 176507.189 | 98.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6140163 | 16.70823 | 134760.990 | 93.35 |
|
||
| ^1B3g | 2 | 0.6290457 | 17.11721 | 138059.582 | 95.77 |
|
||
| ^1B3g | 3 | 0.8094057 | 22.02505 | 177644.011 | 96.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5719723 | 15.56416 | 125533.417 | 98.52 |
|
||
| ^3B3g | 2 | 0.6146787 | 16.72626 | 134906.377 | 98.72 |
|
||
| ^3B3g | 3 | 0.8042259 | 21.88410 | 176507.189 | 98.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7301013 | 19.86707 | 160238.703 | 96.18 |
|
||
| ^1Au | 2 | 0.7325505 | 19.93371 | 160776.249 | 96.27 |
|
||
| ^1Au | 3 | 1.0489659 | 28.54381 | 230221.400 | 1.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7168643 | 19.50687 | 157333.535 | 98.76 |
|
||
| ^3Au | 2 | 0.7329517 | 19.94463 | 160864.305 | 98.70 |
|
||
| ^3Au | 3 | 1.0524047 | 28.63739 | 230976.129 | 8.33 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.4155631774
|
||
2 ^1Ag -198.3739841042
|
||
3 ^1Ag -198.3591792159
|
||
1 ^3Ag -198.4609490416
|
||
2 ^3Ag -198.4292239221
|
||
3 ^3Ag -198.3613792797
|
||
1 ^1B3u -198.9219338736
|
||
2 ^1B3u -198.5633008736
|
||
3 ^1B3u -198.3866551182
|
||
1 ^3B3u -198.9799961618
|
||
2 ^3B3u -198.5799064412
|
||
3 ^3B3u -198.4084347977
|
||
1 ^1B2u -198.9219338736
|
||
2 ^1B2u -198.5633008736
|
||
3 ^1B2u -198.3866551182
|
||
1 ^3B2u -198.9799961618
|
||
2 ^3B2u -198.5799064412
|
||
3 ^3B2u -198.4084347977
|
||
1 ^1B1g -198.4155632433
|
||
2 ^1B1g -198.4119887106
|
||
3 ^1B1g -198.3591777924
|
||
1 ^3B1g -198.4292227584
|
||
2 ^3B1g -198.4177992132
|
||
3 ^3B1g -198.3820367110
|
||
1 ^1B1u -198.5793710202
|
||
2 ^1B1u -198.5550997549
|
||
3 ^1B1u -198.4514424880
|
||
1 ^3B1u -198.7103387191
|
||
2 ^3B1u -198.5909021288
|
||
3 ^3B1u -198.5683365075
|
||
1 ^1B2g -198.6711842830
|
||
2 ^1B2g -198.6561547940
|
||
3 ^1B2g -198.4757948627
|
||
1 ^3B2g -198.7132281999
|
||
2 ^3B2g -198.6705218530
|
||
3 ^3B2g -198.4809746040
|
||
1 ^1B3g -198.6711842830
|
||
2 ^1B3g -198.6561547940
|
||
3 ^1B3g -198.4757948627
|
||
1 ^3B3g -198.7132281999
|
||
2 ^3B3g -198.6705218530
|
||
3 ^3B3g -198.4809746040
|
||
1 ^1Au -198.5550992807
|
||
2 ^1Au -198.5526500426
|
||
3 ^1Au -198.2362346491
|
||
1 ^3Au -198.5683361990
|
||
2 ^3Au -198.5522488298
|
||
3 ^3Au -198.2327958517
|
||
|
||
|
||
Total SCF energy: -198.7363054449
|
||
Total RSTAR energy: -199.2852005389
|
||
Total CC3 energy: -199.3014339307
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7482590 | 20.36116 | 164223.860 | 1.76 |
|
||
| ^1Ag | 2 | 0.7681287 | 20.90185 | 168584.769 | 3.27 |
|
||
| ^1Ag | 3 | 0.8751332 | 23.81359 | 192069.529 | 95.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8267583 | 22.49724 | 181452.472 | 98.83 |
|
||
| ^3Ag | 2 | 0.8576794 | 23.33864 | 188238.876 | 98.58 |
|
||
| ^3Ag | 3 | 0.9227266 | 25.10867 | 202515.069 | 98.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3624333 | 9.86231 | 79544.920 | 95.80 |
|
||
| ^1B3u | 2 | 0.7208661 | 19.61576 | 158211.816 | 94.23 |
|
||
| ^1B3u | 3 | 0.8949969 | 24.35411 | 196429.121 | 91.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3049588 | 8.29835 | 66930.713 | 98.77 |
|
||
| ^3B3u | 2 | 0.7048230 | 19.17921 | 154690.756 | 98.12 |
|
||
| ^3B3u | 3 | 0.8739005 | 23.78004 | 191798.982 | 97.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3624333 | 9.86231 | 79544.920 | 95.80 |
|
||
| ^1B2u | 2 | 0.7208661 | 19.61576 | 158211.816 | 94.23 |
|
||
| ^1B2u | 3 | 0.8949969 | 24.35411 | 196429.121 | 91.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3049588 | 8.29835 | 66930.713 | 98.77 |
|
||
| ^3B2u | 2 | 0.7048230 | 19.17921 | 154690.756 | 98.12 |
|
||
| ^3B2u | 3 | 0.8739005 | 23.78004 | 191798.982 | 97.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7482590 | 20.36116 | 164223.869 | 1.16 |
|
||
| ^1B1g | 2 | 0.8745607 | 23.79801 | 191943.886 | 95.46 |
|
||
| ^1B1g | 3 | 0.8751346 | 23.81362 | 192069.837 | 94.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7164615 | 19.49591 | 157245.132 | 2.96 |
|
||
| ^3B1g | 2 | 0.8576838 | 23.33876 | 188239.824 | 98.58 |
|
||
| ^3B1g | 3 | 0.8756336 | 23.82720 | 192179.367 | 98.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7063869 | 19.22176 | 155033.998 | 95.20 |
|
||
| ^1B1u | 2 | 0.7312781 | 19.89909 | 160496.996 | 95.09 |
|
||
| ^1B1u | 3 | 0.8295126 | 22.57219 | 182056.968 | 94.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5754411 | 15.65855 | 126294.730 | 99.21 |
|
||
| ^3B1u | 2 | 0.6964185 | 18.95051 | 152846.183 | 98.54 |
|
||
| ^3B1u | 3 | 0.7182753 | 19.54527 | 157643.209 | 98.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6083639 | 16.55443 | 133520.452 | 90.41 |
|
||
| ^1B2g | 2 | 0.6290916 | 17.11845 | 138069.645 | 94.66 |
|
||
| ^1B2g | 3 | 0.8100497 | 22.04257 | 177785.352 | 94.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5687274 | 15.47586 | 124821.233 | 97.95 |
|
||
| ^3B2g | 2 | 0.6156661 | 16.75313 | 135123.082 | 98.34 |
|
||
| ^3B2g | 3 | 0.8055122 | 21.91910 | 176789.488 | 98.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6083639 | 16.55443 | 133520.452 | 90.41 |
|
||
| ^1B3g | 2 | 0.6290916 | 17.11845 | 138069.645 | 94.66 |
|
||
| ^1B3g | 3 | 0.8100497 | 22.04257 | 177785.352 | 94.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5687274 | 15.47586 | 124821.233 | 97.95 |
|
||
| ^3B3g | 2 | 0.6156661 | 16.75313 | 135123.082 | 98.34 |
|
||
| ^3B3g | 3 | 0.8055122 | 21.91910 | 176789.488 | 98.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7312754 | 19.89902 | 160496.407 | 95.09 |
|
||
| ^1Au | 2 | 0.7335369 | 19.96055 | 160992.737 | 94.97 |
|
||
| ^1Au | 3 | 0.8988876 | 24.45997 | 197283.012 | 0.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7182739 | 19.54523 | 157642.893 | 98.35 |
|
||
| ^3Au | 2 | 0.7342076 | 19.97880 | 161139.933 | 98.28 |
|
||
| ^3Au | 3 | 0.9030648 | 24.57364 | 198199.811 | 2.45 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.5531749625
|
||
2 ^1Ag -198.5333051972
|
||
3 ^1Ag -198.4263007558
|
||
1 ^3Ag -198.4746756297
|
||
2 ^3Ag -198.4437544953
|
||
3 ^3Ag -198.3787073731
|
||
1 ^1B3u -198.9390006031
|
||
2 ^1B3u -198.5805678502
|
||
3 ^1B3u -198.4064369930
|
||
1 ^3B3u -198.9964751622
|
||
2 ^3B3u -198.5966109792
|
||
3 ^3B3u -198.4275334584
|
||
1 ^1B2u -198.9390006031
|
||
2 ^1B2u -198.5805678502
|
||
3 ^1B2u -198.4064369930
|
||
1 ^3B2u -198.9964751622
|
||
2 ^3B2u -198.5966109792
|
||
3 ^3B2u -198.4275334584
|
||
1 ^1B1g -198.5531749207
|
||
2 ^1B1g -198.4268732273
|
||
3 ^1B1g -198.4262993519
|
||
1 ^3B1g -198.5849723878
|
||
2 ^3B1g -198.4437501769
|
||
3 ^3B1g -198.4258002961
|
||
1 ^1B1u -198.5950470519
|
||
2 ^1B1u -198.5701558014
|
||
3 ^1B1u -198.4719213415
|
||
1 ^3B1u -198.7259927929
|
||
2 ^3B1u -198.6050154706
|
||
3 ^3B1u -198.5831586158
|
||
1 ^1B2g -198.6930699813
|
||
2 ^1B2g -198.6723423334
|
||
3 ^1B2g -198.4913842545
|
||
1 ^3B2g -198.7327065398
|
||
2 ^3B2g -198.6857678613
|
||
3 ^3B2g -198.4959217489
|
||
1 ^1B3g -198.6930699813
|
||
2 ^1B3g -198.6723423334
|
||
3 ^1B3g -198.4913842545
|
||
1 ^3B3g -198.7327065398
|
||
2 ^3B3g -198.6857678613
|
||
3 ^3B3g -198.4959217489
|
||
1 ^1Au -198.5701584847
|
||
2 ^1Au -198.5678970398
|
||
3 ^1Au -198.4025463798
|
||
1 ^3Au -198.5831600532
|
||
2 ^3Au -198.5672263647
|
||
3 ^3Au -198.3983691371
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 89778.074 22655.440
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 02:23:16 2020
|
||
Host name : nazare063.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 24 hours 56 minutes 21 seconds
|
||
Total wall time used in DALTON: 6 hours 17 minutes 36 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 02:23:16 2020
|
||
Host name : nazare063.cluster
|